CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-58.321900
Energy at 298.15K	-58.337281
HF Energy	-58.321900
Nuclear repulsion energy	179.564860

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3083	2989	77.15
2	A₁	3025	2933	62.39
3	A₁	3010	2918	29.77
4	A₁	2945	2855	115.27
5	A₁	1541	1494	1.56
6	A₁	1518	1472	6.81
7	A₁	1503	1457	0.09
8	A₁	1456	1411	0.58
9	A₁	1420	1377	1.86
10	A₁	1336	1295	1.63
11	A₁	1161	1125	1.88
12	A₁	1046	1014	8.36
13	A₁	987	957	19.79
14	A₁	912	884	5.26
15	A₁	427	414	0.78
16	A₁	310	301	0.35
17	A₁	103	100	0.13
18	A₂	3081	2987	0.00
19	A₂	3055	2961	0.00
20	A₂	2966	2876	0.00
21	A₂	1511	1465	0.00
22	A₂	1313	1272	0.00
23	A₂	1264	1225	0.00
24	A₂	1172	1136	0.00
25	A₂	889	862	0.00
26	A₂	757	734	0.00
27	A₂	225	218	0.00
28	A₂	135	131	0.00
29	A₂	74	71	0.00
30	B₁	3081	2987	204.45
31	B₁	3055	2962	0.98
32	B₁	2967	2876	134.82
33	B₁	1511	1465	14.40
34	B₁	1317	1277	0.89
35	B₁	1272	1233	2.56
36	B₁	1193	1156	5.79
37	B₁	903	875	2.83
38	B₁	760	737	2.31
39	B₁	228	221	0.45
40	B₁	153	148	5.50
41	B₁	57	55	0.20
42	B₂	3083	2989	33.71
43	B₂	3025	2932	2.90
44	B₂	3010	2918	57.00
45	B₂	2931	2841	16.66
46	B₂	1526	1479	10.76
47	B₂	1515	1468	0.01
48	B₂	1501	1455	2.21
49	B₂	1420	1376	2.38
50	B₂	1409	1366	39.67
51	B₂	1323	1282	18.76
52	B₂	1135	1100	266.63
53	B₂	1114	1080	3.08
54	B₂	1031	1000	0.45
55	B₂	885	858	1.19
56	B₂	502	487	4.34
57	B₂	247	240	0.71

Unscaled Zero Point Vibrational Energy (zpe) 42188.3 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 40897.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/CEP-121G*

A	B	C
0.44701	0.02597	0.02524

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.391
C2	0.000	1.192	-0.398
C3	0.000	-1.192	-0.398
C4	0.000	2.408	0.539
C5	0.000	-2.408	0.539
C6	0.000	3.744	-0.233
C7	0.000	-3.744	-0.233
H8	0.891	1.212	-1.054
H9	-0.891	1.212	-1.054
H10	-0.891	-1.212	-1.054
H11	0.891	-1.212	-1.054
H12	0.882	2.346	1.192
H13	-0.882	2.346	1.192
H14	-0.882	-2.346	1.192
H15	0.882	-2.346	1.192
H16	0.000	4.596	0.458
H17	-0.887	3.838	-0.875
H18	0.887	3.838	-0.875
H19	0.000	-4.596	0.458
H20	0.887	-3.838	-0.875
H21	-0.887	-3.838	-0.875

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4292	1.4292	2.4122	2.4122	3.7955	3.7955	2.0858	2.0858	2.0858	2.0858	2.6311	2.6311	2.6311	2.6311	4.5966	4.1373	4.1373	4.5966	4.1373	4.1373
C2	1.4292		2.3836	1.5350	3.7195	2.5572	4.9383	1.1066	1.1066	2.6465	2.6465	2.1533	2.1533	3.9775	3.9775	3.5101	2.8311	2.8311	5.8508	5.1293	5.1293
C3	1.4292	2.3836		3.7195	1.5350	4.9383	2.5572	2.6465	2.6465	1.1066	1.1066	3.9775	3.9775	2.1533	2.1533	5.8508	5.1293	5.1293	3.5101	2.8311	2.8311
C4	2.4122	1.5350	3.7195		4.8154	1.5435	6.1998	2.1818	2.1818	4.0541	4.0541	1.0987	1.0987	4.8786	4.8786	2.1900	2.1983	2.1983	7.0043	6.4646	6.4646
C5	2.4122	3.7195	1.5350	4.8154		6.1998	1.5435	4.0541	4.0541	2.1818	2.1818	4.8786	4.8786	1.0987	1.0987	7.0043	6.4646	6.4646	2.1900	2.1983	2.1983
C6	3.7955	2.5572	4.9383	1.5435	6.1998		7.4875	2.8062	2.8062	5.1018	5.1018	2.1824	2.1824	6.3162	6.3162	1.0973	1.0988	1.0988	8.3685	7.6600	7.6600
C7	3.7955	4.9383	2.5572	6.1998	1.5435	7.4875		5.1018	5.1018	2.8062	2.8062	6.3162	6.3162	2.1824	2.1824	8.3685	7.6600	7.6600	1.0973	1.0988	1.0988
H8	2.0858	1.1066	2.6465	2.1818	4.0541	2.8062	5.1018		1.7819	3.0090	2.4246	2.5156	3.0774	4.5658	4.2076	3.8115	3.1757	2.6313	6.0676	5.0530	5.3567
H9	2.0858	1.1066	2.6465	2.1818	4.0541	2.8062	5.1018	1.7819		2.4246	3.0090	3.0774	2.5156	4.2076	4.5658	3.8115	2.6313	3.1757	6.0676	5.3567	5.0530
H10	2.0858	2.6465	1.1066	4.0541	2.1818	5.1018	2.8062	3.0090	2.4246		1.7819	4.5658	4.2076	2.5156	3.0774	6.0676	5.0530	5.3567	3.8115	3.1757	2.6313
H11	2.0858	2.6465	1.1066	4.0541	2.1818	5.1018	2.8062	2.4246	3.0090	1.7819		4.2076	4.5658	3.0774	2.5156	6.0676	5.3567	5.0530	3.8115	2.6313	3.1757
H12	2.6311	2.1533	3.9775	1.0987	4.8786	2.1824	6.3162	2.5156	3.0774	4.5658	4.2076		1.7634	5.0124	4.6920	2.5259	3.1027	2.5493	7.0364	6.5200	6.7556
H13	2.6311	2.1533	3.9775	1.0987	4.8786	2.1824	6.3162	3.0774	2.5156	4.2076	4.5658	1.7634		4.6920	5.0124	2.5259	2.5493	3.1027	7.0364	6.7556	6.5200
H14	2.6311	3.9775	2.1533	4.8786	1.0987	6.3162	2.1824	4.5658	4.2076	2.5156	3.0774	5.0124	4.6920		1.7634	7.0364	6.5200	6.7556	2.5259	3.1027	2.5493
H15	2.6311	3.9775	2.1533	4.8786	1.0987	6.3162	2.1824	4.2076	4.5658	3.0774	2.5156	4.6920	5.0124	1.7634		7.0364	6.7556	6.5200	2.5259	2.5493	3.1027
H16	4.5966	3.5101	5.8508	2.1900	7.0043	1.0973	8.3685	3.8115	3.8115	6.0676	6.0676	2.5259	2.5259	7.0364	7.0364		1.7716	1.7716	9.1923	8.5844	8.5844
H17	4.1373	2.8311	5.1293	2.1983	6.4646	1.0988	7.6600	3.1757	2.6313	5.0530	5.3567	3.1027	2.5493	6.5200	6.7556	1.7716		1.7739	8.5844	7.8775	7.6752
H18	4.1373	2.8311	5.1293	2.1983	6.4646	1.0988	7.6600	2.6313	3.1757	5.3567	5.0530	2.5493	3.1027	6.7556	6.5200	1.7716	1.7739		8.5844	7.6752	7.8775
H19	4.5966	5.8508	3.5101	7.0043	2.1900	8.3685	1.0973	6.0676	6.0676	3.8115	3.8115	7.0364	7.0364	2.5259	2.5259	9.1923	8.5844	8.5844		1.7716	1.7716
H20	4.1373	5.1293	2.8311	6.4646	2.1983	7.6600	1.0988	5.0530	5.3567	3.1757	2.6313	6.5200	6.7556	3.1027	2.5493	8.5844	7.8775	7.6752	1.7716		1.7739
H21	4.1373	5.1293	2.8311	6.4646	2.1983	7.6600	1.0988	5.3567	5.0530	2.6313	3.1757	6.7556	6.5200	2.5493	3.1027	8.5844	7.6752	7.8775	1.7716	1.7739

picture of di-n-propyl ether state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	108.881	O1	C2	H8	110.035
O1	C2	H9	110.035	O1	C3	C5	108.881
O1	C3	H10	110.035	O1	C3	H11	110.035
C2	O1	C3	113.003	C2	C4	C6	112.333
C2	C4	H12	108.549	C2	C4	H13	108.549
C3	C5	C7	112.333	C3	C5	H14	108.549
C3	C5	H15	108.549	C4	C2	H8	110.315
C4	C2	H9	110.315	C4	C6	H16	110.925
C4	C6	H17	111.494	C4	C6	H18	111.494
C5	C3	H10	110.315	C5	C3	H11	110.315
C5	C7	H19	110.925	C5	C7	H20	111.494
C5	C7	H21	111.494	C6	C4	H12	110.245
C6	C4	H13	110.245	C7	C5	H14	110.245
C7	C5	H15	110.245	H8	C2	H9	107.253
H10	C3	H11	107.253	H12	C4	H13	106.739
H14	C5	H15	106.739	H16	C6	H17	107.546
H16	C6	H18	107.546	H17	C6	H18	107.638
H19	C7	H20	107.546	H19	C7	H21	107.546
H20	C7	H21	107.638

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	O	-0.255
2	C	-0.152
3	C	-0.152
4	C	-0.216
5	C	-0.216
6	C	-0.537
7	C	-0.537
8	H	0.116
9	H	0.116
10	H	0.116
11	H	0.116
12	H	0.157
13	H	0.157
14	H	0.157
15	H	0.157
16	H	0.175
17	H	0.156
18	H	0.156
19	H	0.175
20	H	0.156
21	H	0.156

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-0.966	0.966
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.323	0.000	0.000
y	0.000	-44.331	0.000
z	0.000	0.000	-47.850

Traceless
	x	y	z
x	-0.232	0.000	0.000
y	0.000	2.755	0.000
z	0.000	0.000	-2.522

Polar
3z²-r²	-5.045
x²-y²	-1.991
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.186	0.000	0.000
y	0.000	14.393	0.000
z	0.000	0.000	10.578

<r²> (average value of r²) Å²

<r²>	355.735
(<r²>)^1/2	18.861

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-58.322274
Energy at 298.15K	-58.337866
HF Energy	-58.322274
Nuclear repulsion energy	185.091578

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3104	3009	18.81
2	A	3076	2982	89.69
3	A	3050	2956	11.17
4	A	3016	2924	2.72
5	A	3012	2920	17.74
6	A	2970	2879	8.07
7	A	2945	2855	123.49
8	A	1535	1488	2.08
9	A	1520	1474	4.24
10	A	1507	1461	6.26
11	A	1488	1443	0.67
12	A	1449	1404	2.83
13	A	1417	1373	1.19
14	A	1374	1332	1.24
15	A	1310	1269	2.09
16	A	1264	1225	0.03
17	A	1173	1137	6.75
18	A	1136	1101	8.73
19	A	1065	1033	7.72
20	A	945	916	8.60
21	A	913	885	7.26
22	A	885	857	0.41
23	A	746	723	0.49
24	A	471	457	0.05
25	A	324	314	0.26
26	A	265	257	0.54
27	A	165	160	0.06
28	A	109	106	0.04
29	A	44	43	0.00
30	B	3103	3008	75.91
31	B	3076	2982	59.05
32	B	3050	2956	45.04
33	B	3016	2923	63.54
34	B	3012	2920	108.61
35	B	2970	2879	126.44
36	B	2931	2842	14.55
37	B	1520	1473	4.48
38	B	1517	1470	7.68
39	B	1505	1459	12.04
40	B	1488	1442	4.46
41	B	1419	1376	13.20
42	B	1395	1353	38.52
43	B	1369	1327	25.31
44	B	1301	1261	2.37
45	B	1274	1235	5.48
46	B	1173	1137	3.65
47	B	1142	1107	170.06
48	B	1096	1063	43.37
49	B	1012	981	37.11
50	B	928	899	0.98
51	B	861	835	0.13
52	B	780	756	1.48
53	B	489	474	1.35
54	B	318	309	0.30
55	B	215	208	1.50
56	B	163	158	4.86
57	B	77	74	1.43

Unscaled Zero Point Vibrational Energy (zpe) 42234.9 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 40942.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/CEP-121G*

A	B	C
0.17709	0.03598	0.03422

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.110
C2	0.009	1.192	0.899
C3	-0.009	-1.192	0.899
C4	0.000	2.413	-0.032
C5	0.000	-2.413	-0.032
C6	-1.278	2.520	-0.890
C7	1.278	-2.520	-0.890
H8	-0.875	1.210	1.565
H9	0.908	1.209	1.543
H10	0.875	-1.210	1.565
H11	-0.908	-1.209	1.543
H12	0.885	2.362	-0.682
H13	0.114	3.314	0.590
H14	-0.885	-2.362	-0.682
H15	-0.114	-3.314	0.590
H16	-1.240	3.399	-1.547
H17	-1.402	1.630	-1.517
H18	-2.173	2.613	-0.258
H19	1.240	-3.399	-1.547
H20	1.402	-1.630	-1.517
H21	2.173	-2.613	-0.258

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4299	1.4299	2.4174	2.4174	2.9973	2.9973	2.0847	2.0832	2.0847	2.0832	2.6438	3.3503	2.6438	3.3503	3.9793	2.6962	3.4183	3.9793	2.6962	3.4183
C2	1.4299		2.3848	1.5355	3.7239	2.5733	4.3118	1.1070	1.1059	2.6390	2.6501	2.1528	2.1464	3.9916	4.5184	3.5231	2.8324	2.8493	5.3456	3.9678	4.5277
C3	1.4299	2.3848		3.7239	1.5355	4.3118	2.5733	2.6390	2.6501	1.1070	1.1059	3.9916	4.5184	2.1528	2.1464	5.3456	3.9678	4.5277	3.5231	2.8324	2.8493
C4	2.4174	1.5355	3.7239		4.8264	1.5433	5.1676	2.1823	2.1809	4.0551	4.0529	1.0993	1.1005	4.8998	5.7619	2.1916	2.1873	2.1935	6.1328	4.5296	5.4805
C5	2.4174	3.7239	1.5355	4.8264		5.1676	1.5433	4.0551	4.0529	2.1823	2.1809	4.8998	5.7619	1.0993	1.1005	6.1328	4.5296	5.4805	2.1916	2.1873	2.1935
C6	2.9973	2.5733	4.3118	1.5433	5.1676		5.6509	2.8111	3.5242	4.9573	4.4676	2.1793	2.1815	4.9019	6.1301	1.0980	1.0956	1.0994	6.4654	4.9794	6.2174
C7	2.9973	4.3118	2.5733	5.1676	1.5433	5.6509		4.9573	4.4676	2.8111	3.5242	4.9019	6.1301	2.1793	2.1815	6.4654	4.9794	6.2174	1.0980	1.0956	1.0994
H8	2.0847	1.1070	2.6390	2.1823	4.0551	2.8111	4.9573		1.7838	2.9870	2.4194	3.0776	2.5203	4.2197	4.6900	3.8214	3.1546	2.6405	5.9495	4.7695	5.2181
H9	2.0832	1.1059	2.6501	2.1809	4.0529	3.5242	4.4676	1.7838		2.4194	3.0244	2.5059	2.4434	4.5736	4.7336	4.3540	3.8573	3.8350	5.5577	4.2033	4.4101
H10	2.0847	2.6390	1.1070	4.0551	2.1823	4.9573	2.8111	2.9870	2.4194		1.7838	4.2197	4.6900	3.0776	2.5203	5.9495	4.7695	5.2181	3.8214	3.1546	2.6405
H11	2.0832	2.6501	1.1059	4.0529	2.1809	4.4676	3.5242	2.4194	3.0244	1.7838		4.5736	4.7336	2.5059	2.4434	5.5577	4.2033	4.4101	4.3540	3.8573	3.8350
H12	2.6438	2.1528	3.9916	1.0993	4.8998	2.1793	4.9019	3.0776	2.5059	4.2197	4.5736		1.7662	5.0448	5.9017	2.5178	2.5424	3.0975	5.8362	4.1109	5.1564
H13	3.3503	2.1464	4.5184	1.1005	5.7619	2.1815	6.1301	2.5203	2.4434	4.6900	4.7336	1.7662		5.9017	6.6315	2.5309	3.0940	2.5371	7.1341	5.5264	6.3315
H14	2.6438	3.9916	2.1528	4.8998	1.0993	4.9019	2.1793	4.2197	4.5736	3.0776	2.5059	5.0448	5.9017		1.7662	5.8362	4.1109	5.1564	2.5178	2.5424	3.0975
H15	3.3503	4.5184	2.1464	5.7619	1.1005	6.1301	2.1815	4.6900	4.7336	2.5203	2.4434	5.9017	6.6315	1.7662		7.1341	5.5264	6.3315	2.5309	3.0940	2.5371
H16	3.9793	3.5231	5.3456	2.1916	6.1328	1.0980	6.4654	3.8214	4.3540	5.9495	5.5577	2.5178	2.5309	5.8362	7.1341		1.7766	1.7746	7.2358	5.6803	7.0322
H17	2.6962	2.8324	3.9678	2.1873	4.5296	1.0956	4.9794	3.1546	3.8573	4.7695	4.2033	2.5424	3.0940	4.1109	5.5264	1.7766		1.7744	5.6803	4.2992	5.6891
H18	3.4183	2.8493	4.5277	2.1935	5.4805	1.0994	6.2174	2.6405	3.8350	5.2181	4.4101	3.0975	2.5371	5.1564	6.3315	1.7746	1.7744		7.0322	5.6891	6.7968
H19	3.9793	5.3456	3.5231	6.1328	2.1916	6.4654	1.0980	5.9495	5.5577	3.8214	4.3540	5.8362	7.1341	2.5178	2.5309	7.2358	5.6803	7.0322		1.7766	1.7746
H20	2.6962	3.9678	2.8324	4.5296	2.1873	4.9794	1.0956	4.7695	4.2033	3.1546	3.8573	4.1109	5.5264	2.5424	3.0940	5.6803	4.2992	5.6891	1.7766		1.7744
H21	3.4183	4.5277	2.8493	5.4805	2.1935	6.2174	1.0994	5.2181	4.4101	2.6405	3.8350	5.1564	6.3315	3.0975	2.5371	7.0322	5.6891	6.7968	1.7746	1.7744

picture of di-n-propyl ether state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	109.163	O1	C2	H8	109.868
O1	C2	H9	109.821	O1	C3	C5	109.163
O1	C3	H10	109.868	O1	C3	H11	109.821
C2	O1	C3	113.008	C2	C4	C6	113.400
C2	C4	H12	108.447	C2	C4	H13	107.884
C3	C5	C7	113.400	C3	C5	H14	108.447
C3	C5	H15	107.884	C4	C2	H8	110.290
C4	C2	H9	110.250	C4	C6	H16	111.022
C4	C6	H17	110.820	C4	C6	H18	111.092
C5	C3	H10	110.290	C5	C3	H11	110.250
C5	C7	H19	111.022	C5	C7	H20	110.820
C5	C7	H21	111.092	C6	C4	H12	109.978
C6	C4	H13	110.081	C7	C5	H14	109.978
C7	C5	H15	110.081	H8	C2	H9	107.432
H10	C3	H11	107.432	H12	C4	H13	106.814
H14	C5	H15	106.814	H16	C6	H17	108.169
H16	C6	H18	107.729	H17	C6	H18	107.872
H19	C7	H20	108.169	H19	C7	H21	107.729
H20	C7	H21	107.872

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	O	-0.284
2	C	-0.142
3	C	-0.142
4	C	-0.216
5	C	-0.216
6	C	-0.541
7	C	-0.541
8	H	0.115
9	H	0.135
10	H	0.115
11	H	0.135
12	H	0.153
13	H	0.146
14	H	0.153
15	H	0.146
16	H	0.167
17	H	0.178
18	H	0.147
19	H	0.167
20	H	0.178
21	H	0.147

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	1.050	1.050
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.462	0.421	0.000
y	0.421	-44.352	0.000
z	0.000	0.000	-46.335

Traceless
	x	y	z
x	-2.119	0.421	0.000
y	0.421	2.546	0.000
z	0.000	0.000	-0.427

Polar
3z²-r²	-0.855
x²-y²	-3.110
xy	0.421
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.806	-0.553	0.000
y	-0.553	13.071	0.000
z	0.000	0.000	10.987

<r²> (average value of r²) Å²

<r²>	286.551
(<r²>)^1/2	16.928

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)

using model chemistry: B3LYP/CEP-121G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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All results from a given calculation for C3H7OC3H7 (di-n-propyl ether)

using model chemistry: B3LYP/CEP-121G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)