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 BLYP/6-311G**

	hartrees
Energy at 0K	-312.203906
Energy at 298.15K	-312.219187
HF Energy	-312.203906
Nuclear repulsion energy	311.264164

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 BLYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3016	3004	58.05
2	A₁	2958	2946	68.65
3	A₁	2950	2939	8.94
4	A₁	2865	2854	104.80
5	A₁	1496	1490	1.70
6	A₁	1475	1469	5.92
7	A₁	1462	1456	0.01
8	A₁	1409	1403	0.88
9	A₁	1377	1372	2.59
10	A₁	1306	1301	0.52
11	A₁	1131	1126	0.93
12	A₁	1013	1009	3.86
13	A₁	937	933	22.79
14	A₁	897	893	5.18
15	A₁	420	418	0.52
16	A₁	305	304	0.28
17	A₁	102	102	0.12
18	A₂	3009	2997	0.00
19	A₂	2982	2970	0.00
20	A₂	2879	2867	0.00
21	A₂	1467	1462	0.00
22	A₂	1281	1276	0.00
23	A₂	1230	1225	0.00
24	A₂	1142	1138	0.00
25	A₂	879	875	0.00
26	A₂	754	751	0.00
27	A₂	225	224	0.00
28	A₂	132	132	0.00
29	A₂	72	72	0.00
30	B₁	3009	2997	153.67
31	B₁	2982	2970	6.24
32	B₁	2876	2865	127.49
33	B₁	1467	1462	14.04
34	B₁	1283	1278	0.79
35	B₁	1235	1231	2.37
36	B₁	1165	1161	4.69
37	B₁	890	887	3.34
38	B₁	756	753	3.28
39	B₁	226	226	0.15
40	B₁	147	146	4.95
41	B₁	54	54	0.24
42	B₂	3015	3004	25.80
43	B₂	2957	2946	10.66
44	B₂	2950	2938	39.03
45	B₂	2852	2841	17.86
46	B₂	1483	1477	7.50
47	B₂	1470	1464	0.02
48	B₂	1460	1454	3.60
49	B₂	1379	1374	7.80
50	B₂	1359	1354	23.82
51	B₂	1293	1288	13.74
52	B₂	1089	1085	5.80
53	B₂	1064	1059	245.56
54	B₂	1005	1001	0.18
55	B₂	868	865	1.48
56	B₂	496	494	4.84
57	B₂	246	245	0.67

Unscaled Zero Point Vibrational Energy (zpe) 41121.0 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 40960.6 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 BLYP/6-311G**

A	B	C
0.44889	0.02587	0.02516

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

Geometric Data calculated at BLYP/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.376
C2	0.000	1.199	-0.412
C3	0.000	-1.199	-0.412
C4	0.000	2.405	0.536
C5	0.000	-2.405	0.536
C6	0.000	3.754	-0.212
C7	0.000	-3.754	-0.212
H8	0.893	1.224	-1.070
H9	-0.893	1.224	-1.070
H10	-0.893	-1.224	-1.070
H11	0.893	-1.224	-1.070
H12	0.883	2.331	1.189
H13	-0.883	2.331	1.189
H14	-0.883	-2.331	1.189
H15	0.883	-2.331	1.189
H16	0.000	4.595	0.495
H17	-0.889	3.859	-0.854
H18	0.889	3.859	-0.854
H19	0.000	-4.595	0.495
H20	0.889	-3.859	-0.854
H21	-0.889	-3.859	-0.854

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		1.4351	1.4351	2.4101	2.4101	3.7996	3.7996	2.0945	2.0945	2.0945	2.0945	2.6224	2.6224	2.6224	2.6224	4.5967	4.1467	4.1467	4.5967	4.1467	4.1467
C2	1.4351		2.3989	1.5332	3.7267	2.5621	4.9572	1.1096	1.1096	2.6654	2.6654	2.1506	2.1506	3.9763	3.9763	3.5147	2.8388	2.8388	5.8651	5.1550	5.1550
C3	1.4351	2.3989		3.7267	1.5332	4.9572	2.5621	2.6654	2.6654	1.1096	1.1096	3.9763	3.9763	2.1506	2.1506	5.8651	5.1550	5.1550	3.5147	2.8388	2.8388
C4	2.4101	1.5332	3.7267		4.8097	1.5424	6.2038	2.1837	2.1837	4.0675	4.0675	1.1011	1.1011	4.8621	4.8621	2.1907	2.1988	2.1988	7.0001	6.4774	6.4774
C5	2.4101	3.7267	1.5332	4.8097		6.2038	1.5424	4.0675	4.0675	2.1837	2.1837	4.8621	4.8621	1.1011	1.1011	7.0001	6.4774	6.4774	2.1907	2.1988	2.1988
C6	3.7996	2.5621	4.9572	1.5424	6.2038		7.5075	2.8163	2.8163	5.1296	5.1296	2.1834	2.1834	6.3067	6.3067	1.0991	1.1009	1.1009	8.3788	7.6914	7.6914
C7	3.7996	4.9572	2.5621	6.2038	1.5424	7.5075		5.1296	5.1296	2.8163	2.8163	6.3067	6.3067	2.1834	2.1834	8.3788	7.6914	7.6914	1.0991	1.1009	1.1009
H8	2.0945	1.1096	2.6654	2.1837	4.0675	2.8163	5.1296		1.7867	3.0310	2.4484	2.5157	3.0796	4.5717	4.2126	3.8221	3.1883	2.6438	6.0918	5.0879	5.3910
H9	2.0945	1.1096	2.6654	2.1837	4.0675	2.8163	5.1296	1.7867		2.4484	3.0310	3.0796	2.5157	4.2126	4.5717	3.8221	2.6438	3.1883	6.0918	5.3910	5.0879
H10	2.0945	2.6654	1.1096	4.0675	2.1837	5.1296	2.8163	3.0310	2.4484		1.7867	4.5717	4.2126	2.5157	3.0796	6.0918	5.0879	5.3910	3.8221	3.1883	2.6438
H11	2.0945	2.6654	1.1096	4.0675	2.1837	5.1296	2.8163	2.4484	3.0310	1.7867		4.2126	4.5717	3.0796	2.5157	6.0918	5.3910	5.0879	3.8221	2.6438	3.1883
H12	2.6224	2.1506	3.9763	1.1011	4.8621	2.1834	6.3067	2.5157	3.0796	4.5717	4.2126		1.7659	4.9861	4.6630	2.5272	3.1058	2.5510	7.0172	6.5191	6.7555
H13	2.6224	2.1506	3.9763	1.1011	4.8621	2.1834	6.3067	3.0796	2.5157	4.2126	4.5717	1.7659		4.6630	4.9861	2.5272	2.5510	3.1058	7.0172	6.7555	6.5191
H14	2.6224	3.9763	2.1506	4.8621	1.1011	6.3067	2.1834	4.5717	4.2126	2.5157	3.0796	4.9861	4.6630		1.7659	7.0172	6.5191	6.7555	2.5272	3.1058	2.5510
H15	2.6224	3.9763	2.1506	4.8621	1.1011	6.3067	2.1834	4.2126	4.5717	3.0796	2.5157	4.6630	4.9861	1.7659		7.0172	6.7555	6.5191	2.5272	2.5510	3.1058
H16	4.5967	3.5147	5.8651	2.1907	7.0001	1.0991	8.3788	3.8221	3.8221	6.0918	6.0918	2.5272	2.5272	7.0172	7.0172		1.7747	1.7747	9.1904	8.6072	8.6072
H17	4.1467	2.8388	5.1550	2.1988	6.4774	1.1009	7.6914	3.1883	2.6438	5.0879	5.3910	3.1058	2.5510	6.5191	6.7555	1.7747		1.7772	8.6072	7.9203	7.7183
H18	4.1467	2.8388	5.1550	2.1988	6.4774	1.1009	7.6914	2.6438	3.1883	5.3910	5.0879	2.5510	3.1058	6.7555	6.5191	1.7747	1.7772		8.6072	7.7183	7.9203
H19	4.5967	5.8651	3.5147	7.0001	2.1907	8.3788	1.0991	6.0918	6.0918	3.8221	3.8221	7.0172	7.0172	2.5272	2.5272	9.1904	8.6072	8.6072		1.7747	1.7747
H20	4.1467	5.1550	2.8388	6.4774	2.1988	7.6914	1.1009	5.0879	5.3910	3.1883	2.6438	6.5191	6.7555	3.1058	2.5510	8.6072	7.9203	7.7183	1.7747		1.7772
H21	4.1467	5.1550	2.8388	6.4774	2.1988	7.6914	1.1009	5.3910	5.0879	2.6438	3.1883	6.7555	6.5191	2.5510	3.1058	8.6072	7.7183	7.9203	1.7747	1.7772

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	108.527	O1	C2	H8	110.128
O1	C2	H9	110.128	O1	C3	C5	108.527
O1	C3	H10	110.128	O1	C3	H11	110.128
C2	O1	C3	113.390	C2	C4	C6	112.823
C2	C4	H12	108.333	C2	C4	H13	108.333
C3	C5	C7	112.823	C3	C5	H14	108.333
C3	C5	H15	108.333	C4	C2	H8	110.410
C4	C2	H9	110.410	C4	C6	H16	110.948
C4	C6	H17	111.484	C4	C6	H18	111.484
C5	C3	H10	110.410	C5	C3	H11	110.410
C5	C7	H19	110.948	C5	C7	H20	111.484
C5	C7	H21	111.484	C6	C4	H12	110.255
C6	C4	H13	110.255	C7	C5	H14	110.255
C7	C5	H15	110.255	H8	C2	H9	107.240
H10	C3	H11	107.240	H12	C4	H13	106.621
H14	C5	H15	106.621	H16	C6	H17	107.544
H16	C6	H18	107.544	H17	C6	H18	107.642
H19	C7	H20	107.544	H19	C7	H21	107.544
H20	C7	H21	107.642

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.350
2	C	0.017
3	C	0.017
4	C	-0.223
5	C	-0.223
6	C	-0.298
7	C	-0.298
8	H	0.078
9	H	0.078
10	H	0.078
11	H	0.078
12	H	0.108
13	H	0.108
14	H	0.108
15	H	0.108
16	H	0.107
17	H	0.100
18	H	0.100
19	H	0.107
20	H	0.100
21	H	0.100

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	-0.888	0.888
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.011	0.000	0.000
y	0.000	-44.868	0.000
z	0.000	0.000	-48.214

Traceless
	x	y	z
x	-0.470	0.000	0.000
y	0.000	2.745	0.000
z	0.000	0.000	-2.274

Polar
3z²-r²	-4.549
x²-y²	-2.143
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	10.100	0.000	0.000
y	0.000	14.987	0.000
z	0.000	0.000	10.627

<r²> (average value of r²) Å²

<r²>	444.715
(<r²>)^1/2	21.088

Conformer 2 (C2)

Jump to S1C1

Energy calculated at BLYP/6-311G**

	hartrees
Energy at 0K	-312.204812
Energy at 298.15K	-312.220303
HF Energy	-312.204812
Nuclear repulsion energy	321.335391

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 BLYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3034	3022	11.39
2	A	3009	2997	70.48
3	A	2976	2965	12.63
4	A	2953	2942	6.32
5	A	2948	2936	7.14
6	A	2886	2875	16.82
7	A	2866	2855	101.90
8	A	1490	1484	2.53
9	A	1478	1472	4.08
10	A	1462	1456	6.32
11	A	1444	1439	0.90
12	A	1404	1398	4.10
13	A	1370	1365	1.05
14	A	1342	1337	0.79
15	A	1279	1274	1.73
16	A	1229	1224	0.01
17	A	1142	1138	3.14
18	A	1102	1098	7.20
19	A	1032	1028	5.60
20	A	915	912	3.06
21	A	895	892	14.88
22	A	863	859	0.34
23	A	733	730	1.16
24	A	464	462	0.20
25	A	323	321	0.27
26	A	257	256	0.57
27	A	163	163	0.04
28	A	109	109	0.01
29	A	43	43	0.00
30	B	3033	3021	57.80
31	B	3009	2997	38.35
32	B	2976	2965	43.62
33	B	2953	2942	51.78
34	B	2948	2936	76.88
35	B	2883	2872	120.56
36	B	2854	2843	20.42
37	B	1477	1471	7.04
38	B	1471	1466	4.11
39	B	1460	1454	10.28
40	B	1444	1439	4.37
41	B	1375	1370	13.19
42	B	1348	1342	19.96
43	B	1338	1333	25.20
44	B	1270	1265	1.13
45	B	1235	1230	5.79
46	B	1144	1140	2.71
47	B	1088	1084	47.61
48	B	1055	1050	123.02
49	B	985	982	70.37
50	B	911	908	0.59
51	B	842	838	0.21
52	B	768	765	1.71
53	B	485	483	1.31
54	B	317	315	0.43
55	B	211	210	2.32
56	B	163	162	3.90
57	B	73	73	1.33

Unscaled Zero Point Vibrational Energy (zpe) 41162.5 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 41001.9 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 BLYP/6-311G**

A	B	C
0.17632	0.03597	0.03432

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

Geometric Data calculated at BLYP/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.109
C2	0.031	1.200	0.898
C3	-0.031	-1.200	0.898
C4	0.000	2.412	-0.041
C5	0.000	-2.412	-0.041
C6	-1.291	2.512	-0.880
C7	1.291	-2.512	-0.880
H8	-0.840	1.222	1.586
H9	0.947	1.217	1.522
H10	0.840	-1.222	1.586
H11	-0.947	-1.217	1.522
H12	0.877	2.358	-0.705
H13	0.124	3.319	0.574
H14	-0.877	-2.358	-0.705
H15	-0.124	-3.319	0.574
H16	-1.259	3.379	-1.555
H17	-1.427	1.608	-1.487
H18	-2.176	2.621	-0.234
H19	1.259	-3.379	-1.555
H20	1.427	-1.608	-1.487
H21	2.176	-2.621	-0.234

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		1.4366	1.4366	2.4167	2.4167	2.9918	2.9918	2.0936	2.0918	2.0936	2.0918	2.6440	3.3537	2.6440	3.3537	3.9711	2.6772	3.4237	3.9711	2.6772	3.4237
C2	1.4366		2.4002	1.5339	3.7320	2.5746	4.3038	1.1100	1.1084	2.6449	2.6807	2.1515	2.1458	4.0064	4.5328	3.5257	2.8252	2.8585	5.3377	3.9397	4.5257
C3	1.4366	2.4002		3.7320	1.5339	4.3038	2.5746	2.6449	2.6807	1.1100	1.1084	4.0064	4.5328	2.1515	2.1458	5.3377	3.9397	4.5257	3.5257	2.8252	2.8585
C4	2.4167	1.5339	3.7320		4.8242	1.5425	5.1588	2.1836	2.1833	4.0698	4.0633	1.1018	1.1027	4.8952	5.7652	2.1936	2.1853	2.1944	6.1167	4.5041	5.4868
C5	2.4167	3.7320	1.5339	4.8242		5.1588	1.5425	4.0698	4.0633	2.1836	2.1833	4.8952	5.7652	1.1018	1.1027	6.1167	4.5041	5.4868	2.1936	2.1853	2.1944
C6	2.9918	2.5746	4.3038	1.5425	5.1588		5.6478	2.8187	3.5285	4.9563	4.4486	2.1804	2.1835	4.8901	6.1212	1.0997	1.0977	1.1013	6.4541	4.9723	6.2274
C7	2.9918	4.3038	2.5746	5.1588	1.5425	5.6478		4.9563	4.4486	2.8187	3.5285	4.8901	6.1212	2.1804	2.1835	6.4541	4.9723	6.2274	1.0997	1.0977	1.1013
H8	2.0936	1.1100	2.6449	2.1836	4.0698	2.8187	4.9563		1.7882	2.9667	2.4428	3.0803	2.5197	4.2508	4.7074	3.8331	3.1524	2.6556	5.9536	4.7534	5.2136
H9	2.0918	1.1084	2.6807	2.1833	4.0633	3.5285	4.4486	1.7882		2.4428	3.0842	2.5032	2.4478	4.5900	4.7562	4.3596	3.8527	3.8477	5.5398	4.1551	4.3961
H10	2.0936	2.6449	1.1100	4.0698	2.1836	4.9563	2.8187	2.9667	2.4428		1.7882	4.2508	4.7074	3.0803	2.5197	5.9536	4.7534	5.2136	3.8331	3.1524	2.6556
H11	2.0918	2.6807	1.1084	4.0633	2.1833	4.4486	3.5285	2.4428	3.0842	1.7882		4.5900	4.7562	2.5032	2.4478	5.5398	4.1551	4.3961	4.3596	3.8527	3.8477
H12	2.6440	2.1515	4.0064	1.1018	4.8952	2.1804	4.8901	3.0803	2.5032	4.2508	4.5900		1.7684	5.0313	5.9046	2.5155	2.5463	3.1005	5.8118	4.0790	5.1670
H13	3.3537	2.1458	4.5328	1.1027	5.7652	2.1835	6.1212	2.5197	2.4478	4.7074	4.7562	1.7684		5.9046	6.6424	2.5398	3.0959	2.5359	7.1191	5.4970	6.3360
H14	2.6440	4.0064	2.1515	4.8952	1.1018	4.8901	2.1804	4.2508	4.5900	3.0803	2.5032	5.0313	5.9046		1.7684	5.8118	4.0790	5.1670	2.5155	2.5463	3.1005
H15	3.3537	4.5328	2.1458	5.7652	1.1027	6.1212	2.1835	4.7074	4.7562	2.5197	2.4478	5.9046	6.6424	1.7684		7.1191	5.4970	6.3360	2.5398	3.0959	2.5359
H16	3.9711	3.5257	5.3377	2.1936	6.1167	1.0997	6.4541	3.8331	4.3596	5.9536	5.5398	2.5155	2.5398	5.8118	7.1191		1.7805	1.7781	7.2115	5.6643	7.0387
H17	2.6772	2.8252	3.9397	2.1853	4.5041	1.0977	4.9723	3.1524	3.8527	4.7534	4.1551	2.5463	3.0959	4.0790	5.4970	1.7805		1.7774	5.6643	4.2993	5.6952
H18	3.4237	2.8585	4.5257	2.1944	5.4868	1.1013	6.2274	2.6556	3.8477	5.2136	4.3961	3.1005	2.5359	5.1670	6.3360	1.7781	1.7774		7.0387	5.6952	6.8132
H19	3.9711	5.3377	3.5257	6.1167	2.1936	6.4541	1.0997	5.9536	5.5398	3.8331	4.3596	5.8118	7.1191	2.5155	2.5398	7.2115	5.6643	7.0387		1.7805	1.7781
H20	2.6772	3.9397	2.8252	4.5041	2.1853	4.9723	1.0977	4.7534	4.1551	3.1524	3.8527	4.0790	5.4970	2.5463	3.0959	5.6643	4.2993	5.6952	1.7805		1.7774
H21	3.4237	4.5257	2.8585	5.4868	2.1944	6.2274	1.1013	5.2136	4.3961	2.6556	3.8477	5.1670	6.3360	3.1005	2.5359	7.0387	5.6952	6.8132	1.7781	1.7774

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	108.851	O1	C2	H8	109.935
O1	C2	H9	109.885	O1	C3	C5	108.851
O1	C3	H10	109.935	O1	C3	H11	109.885
C2	O1	C3	113.311	C2	C4	C6	113.625
C2	C4	H12	108.313	C2	C4	H13	107.829
C3	C5	C7	113.625	C3	C5	H14	108.313
C3	C5	H15	107.829	C4	C2	H8	110.331
C4	C2	H9	110.404	C4	C6	H16	111.137
C4	C6	H17	110.593	C4	C6	H18	111.098
C5	C3	H10	110.331	C5	C3	H11	110.404
C5	C7	H19	111.137	C5	C7	H20	110.593
C5	C7	H21	111.098	C6	C4	H12	109.969
C6	C4	H13	110.160	C7	C5	H14	109.969
C7	C5	H15	110.160	H8	C2	H9	107.425
H10	C3	H11	107.425	H12	C4	H13	106.682
H14	C5	H15	106.682	H16	C6	H17	108.249
H16	C6	H18	107.774	H17	C6	H18	107.858
H19	C7	H20	108.249	H19	C7	H21	107.774
H20	C7	H21	107.858

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.351
2	C	0.005
3	C	0.005
4	C	-0.221
5	C	-0.221
6	C	-0.288
7	C	-0.288
8	H	0.078
9	H	0.087
10	H	0.078
11	H	0.087
12	H	0.109
13	H	0.098
14	H	0.109
15	H	0.098
16	H	0.100
17	H	0.115
18	H	0.092
19	H	0.100
20	H	0.115
21	H	0.092

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	0.984	0.984
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.982	0.417	0.000
y	0.417	-45.014	0.000
z	0.000	0.000	-46.905

Traceless
	x	y	z
x	-2.022	0.417	0.000
y	0.417	2.430	0.000
z	0.000	0.000	-0.408

Polar
3z²-r²	-0.815
x²-y²	-2.968
xy	0.417
xz	0.000
yz	0.000

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

	x	y	z
x	10.853	-0.587	0.000
y	-0.587	13.413	0.000
z	0.000	0.000	11.048

<r²> (average value of r²) Å²

<r²>	354.022
(<r²>)^1/2	18.815

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

using model chemistry: BLYP/6-311G**

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: BLYP/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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