CCCBDB calculation results Page

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

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-310.338867
Energy at 298.15K	-310.354815
HF Energy	-310.338867
Nuclear repulsion energy	316.593854

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3220	2919	78.58
2	A₁	3170	2873	47.71
3	A₁	3155	2860	42.77
4	A₁	3114	2823	93.24
5	A₁	1658	1503	2.04
6	A₁	1628	1476	6.73
7	A₁	1611	1460	0.22
8	A₁	1594	1445	0.16
9	A₁	1539	1395	0.85
10	A₁	1461	1324	3.59
11	A₁	1269	1150	6.93
12	A₁	1141	1035	16.12
13	A₁	1081	980	13.69
14	A₁	986	894	3.63
15	A₁	466	423	1.05
16	A₁	338	306	0.31
17	A₁	112	102	0.16
18	A₂	3218	2917	0.00
19	A₂	3191	2892	0.00
20	A₂	3123	2831	0.00
21	A₂	1615	1464	0.00
22	A₂	1427	1293	0.00
23	A₂	1376	1247	0.00
24	A₂	1282	1162	0.00
25	A₂	963	873	0.00
26	A₂	815	739	0.00
27	A₂	249	226	0.00
28	A₂	143	129	0.00
29	A₂	75	68	0.00
30	B₁	3219	2918	210.91
31	B₁	3191	2892	0.03
32	B₁	3128	2835	97.39
33	B₁	1616	1464	11.87
34	B₁	1433	1299	2.19
35	B₁	1387	1257	3.69
36	B₁	1304	1182	6.21
37	B₁	977	885	2.61
38	B₁	819	742	1.45
39	B₁	254	230	0.47
40	B₁	172	156	6.07
41	B₁	59	54	0.27
42	B₂	3220	2918	34.55
43	B₂	3169	2873	1.80
44	B₂	3154	2859	53.08
45	B₂	3099	2809	10.68
46	B₂	1641	1487	8.34
47	B₂	1626	1474	1.67
48	B₂	1610	1460	1.47
49	B₂	1546	1401	38.10
50	B₂	1537	1393	14.10
51	B₂	1445	1310	20.20
52	B₂	1284	1164	307.82
53	B₂	1210	1097	0.92
54	B₂	1106	1002	0.77
55	B₂	956	866	0.63
56	B₂	549	498	4.28
57	B₂	273	247	0.64

Unscaled Zero Point Vibrational Energy (zpe) 45000.7 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 40788.6 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 HF/Def2TZVPP

A	B	C
0.46368	0.02673	0.02600

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.357
C2	0.000	1.178	-0.395
C3	0.000	-1.178	-0.395
C4	0.000	2.376	0.534
C5	0.000	-2.376	0.534
C6	0.000	3.703	-0.217
C7	0.000	-3.703	-0.217
H8	0.876	1.196	-1.040
H9	-0.876	1.196	-1.040
H10	-0.876	-1.196	-1.040
H11	0.876	-1.196	-1.040
H12	0.869	2.313	1.178
H13	-0.869	2.313	1.178
H14	-0.869	-2.313	1.178
H15	0.869	-2.313	1.178
H16	0.000	4.541	0.469
H17	-0.876	3.798	-0.850
H18	0.876	3.798	-0.850
H19	0.000	-4.541	0.469
H20	0.876	-3.798	-0.850
H21	-0.876	-3.798	-0.850

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		1.3979	1.3979	2.3830	2.3830	3.7476	3.7476	2.0371	2.0371	2.0371	2.0371	2.6031	2.6031	2.6031	2.6031	4.5420	4.0808	4.0808	4.5420	4.0808	4.0808
C2	1.3979		2.3560	1.5163	3.6738	2.5316	4.8845	1.0881	1.0881	2.6110	2.6110	2.1253	2.1253	3.9260	3.9260	3.4720	2.8001	2.8001	5.7836	5.0733	5.0733
C3	1.3979	2.3560		3.6738	1.5163	4.8845	2.5316	2.6110	2.6110	1.0881	1.0881	3.9260	3.9260	2.1253	2.1253	5.7836	5.0733	5.0733	3.4720	2.8001	2.8001
C4	2.3830	1.5163	3.6738		4.7529	1.5246	6.1259	2.1538	2.1538	4.0004	4.0004	1.0838	1.0838	4.8122	4.8122	2.1652	2.1687	2.1687	6.9174	6.3883	6.3883
C5	2.3830	3.6738	1.5163	4.7529		6.1259	1.5246	4.0004	4.0004	2.1538	2.1538	4.8122	4.8122	1.0838	1.0838	6.9174	6.3883	6.3883	2.1652	2.1687	2.1687
C6	3.7476	2.5316	4.8845	1.5246	6.1259		7.4066	2.7809	2.7809	5.0441	5.0441	2.1531	2.1531	6.2363	6.2363	1.0827	1.0845	1.0845	8.2725	7.5791	7.5791
C7	3.7476	4.8845	2.5316	6.1259	1.5246	7.4066		5.0441	5.0441	2.7809	2.7809	6.2363	6.2363	2.1531	2.1531	8.2725	7.5791	7.5791	1.0827	1.0845	1.0845
H8	2.0371	1.0881	2.6110	2.1538	4.0004	2.7809	5.0441		1.7527	2.9647	2.3911	2.4829	3.0353	4.5024	4.1501	3.7729	3.1434	2.6099	5.9958	4.9976	5.2958
H9	2.0371	1.0881	2.6110	2.1538	4.0004	2.7809	5.0441	1.7527		2.3911	2.9647	3.0353	2.4829	4.1501	4.5024	3.7729	2.6099	3.1434	5.9958	5.2958	4.9976
H10	2.0371	2.6110	1.0881	4.0004	2.1538	5.0441	2.7809	2.9647	2.3911		1.7527	4.5024	4.1501	2.4829	3.0353	5.9958	4.9976	5.2958	3.7729	3.1434	2.6099
H11	2.0371	2.6110	1.0881	4.0004	2.1538	5.0441	2.7809	2.3911	2.9647	1.7527		4.1501	4.5024	3.0353	2.4829	5.9958	5.2958	4.9976	3.7729	2.6099	3.1434
H12	2.6031	2.1253	3.9260	1.0838	4.8122	2.1531	6.2363	2.4829	3.0353	4.5024	4.1501		1.7389	4.9411	4.6250	2.4945	3.0601	2.5137	6.9444	6.4386	6.6708
H13	2.6031	2.1253	3.9260	1.0838	4.8122	2.1531	6.2363	3.0353	2.4829	4.1501	4.5024	1.7389		4.6250	4.9411	2.4945	2.5137	3.0601	6.9444	6.6708	6.4386
H14	2.6031	3.9260	2.1253	4.8122	1.0838	6.2363	2.1531	4.5024	4.1501	2.4829	3.0353	4.9411	4.6250		1.7389	6.9444	6.4386	6.6708	2.4945	3.0601	2.5137
H15	2.6031	3.9260	2.1253	4.8122	1.0838	6.2363	2.1531	4.1501	4.5024	3.0353	2.4829	4.6250	4.9411	1.7389		6.9444	6.6708	6.4386	2.4945	2.5137	3.0601
H16	4.5420	3.4720	5.7836	2.1652	6.9174	1.0827	8.2725	3.7729	3.7729	5.9958	5.9958	2.4945	2.4945	6.9444	6.9444		1.7485	1.7485	9.0813	8.4881	8.4881
H17	4.0808	2.8001	5.0733	2.1687	6.3883	1.0845	7.5791	3.1434	2.6099	4.9976	5.2958	3.0601	2.5137	6.4386	6.6708	1.7485		1.7512	8.4881	7.7962	7.5970
H18	4.0808	2.8001	5.0733	2.1687	6.3883	1.0845	7.5791	2.6099	3.1434	5.2958	4.9976	2.5137	3.0601	6.6708	6.4386	1.7485	1.7512		8.4881	7.5970	7.7962
H19	4.5420	5.7836	3.4720	6.9174	2.1652	8.2725	1.0827	5.9958	5.9958	3.7729	3.7729	6.9444	6.9444	2.4945	2.4945	9.0813	8.4881	8.4881		1.7485	1.7485
H20	4.0808	5.0733	2.8001	6.3883	2.1687	7.5791	1.0845	4.9976	5.2958	3.1434	2.6099	6.4386	6.6708	3.0601	2.5137	8.4881	7.7962	7.5970	1.7485		1.7512
H21	4.0808	5.0733	2.8001	6.3883	2.1687	7.5791	1.0845	5.2958	4.9976	2.6099	3.1434	6.6708	6.4386	2.5137	3.0601	8.4881	7.5970	7.7962	1.7485	1.7512

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	109.647	O1	C2	H8	109.427
O1	C2	H9	109.427	O1	C3	C5	109.647
O1	C3	H10	109.427	O1	C3	H11	109.427
C2	O1	C3	114.849	C2	C4	C6	112.715
C2	C4	H12	108.500	C2	C4	H13	108.500
C3	C5	C7	112.715	C3	C5	H14	108.500
C3	C5	H15	108.500	C4	C2	H8	110.500
C4	C2	H9	110.500	C4	C6	H16	111.156
C4	C6	H17	111.331	C4	C6	H18	111.331
C5	C3	H10	110.500	C5	C3	H11	110.500
C5	C7	H19	111.156	C5	C7	H20	111.331
C5	C7	H21	111.331	C6	C4	H12	110.119
C6	C4	H13	110.119	C7	C5	H14	110.119
C7	C5	H15	110.119	H8	C2	H9	107.299
H10	C3	H11	107.299	H12	C4	H13	106.686
H14	C5	H15	106.686	H16	C6	H17	107.573
H16	C6	H18	107.573	H17	C6	H18	107.688
H19	C7	H20	107.573	H19	C7	H21	107.573
H20	C7	H21	107.688

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.390
2	C	0.132
3	C	0.132
4	C	-0.012
5	C	-0.012
6	C	-0.196
7	C	-0.196
8	H	0.023
9	H	0.023
10	H	0.023
11	H	0.023
12	H	0.033
13	H	0.033
14	H	0.033
15	H	0.033
16	H	0.063
17	H	0.048
18	H	0.048
19	H	0.063
20	H	0.048
21	H	0.048

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	-0.991	0.991
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.021	0.000	0.000
y	0.000	-44.691	0.000
z	0.000	0.000	-47.554

Traceless
	x	y	z
x	0.101	0.000	0.000
y	0.000	2.096	0.000
z	0.000	0.000	-2.198

Polar
3z²-r²	-4.395
x²-y²	-1.330
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	9.727	0.000	0.000
y	0.000	13.530	0.000
z	0.000	0.000	10.154

<r²> (average value of r²) Å²

<r²>	431.028
(<r²>)^1/2	20.761

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-310.338548
Energy at 298.15K	-310.354691
HF Energy	-310.338548
Nuclear repulsion energy	326.304339

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3239	2936	25.42
2	A	3212	2911	87.88
3	A	3188	2889	6.90
4	A	3163	2867	10.21
5	A	3155	2860	21.60
6	A	3129	2836	14.49
7	A	3114	2823	87.98
8	A	1656	1501	2.26
9	A	1626	1473	4.12
10	A	1612	1461	4.45
11	A	1601	1451	0.54
12	A	1586	1438	2.79
13	A	1538	1394	1.05
14	A	1501	1360	0.48
15	A	1421	1288	3.80
16	A	1380	1251	0.15
17	A	1286	1166	13.48
18	A	1245	1129	10.45
19	A	1156	1048	6.55
20	A	1039	941	10.28
21	A	992	899	4.52
22	A	949	861	0.88
23	A	812	736	0.37
24	A	511	464	0.00
25	A	349	317	0.32
26	A	287	260	0.42
27	A	172	156	0.10
28	A	118	107	0.05
29	A	48	43	0.00
30	B	3239	2936	71.80
31	B	3212	2911	68.60
32	B	3188	2889	52.68
33	B	3162	2866	64.31
34	B	3156	2860	118.13
35	B	3132	2839	74.64
36	B	3100	2810	8.63
37	B	1638	1484	3.17
38	B	1624	1472	10.67
39	B	1611	1460	7.47
40	B	1600	1451	1.69
41	B	1539	1395	16.72
42	B	1530	1386	45.98
43	B	1496	1356	15.79
44	B	1415	1283	5.82
45	B	1392	1261	5.50
46	B	1288	1168	120.06
47	B	1276	1156	122.24
48	B	1195	1083	21.25
49	B	1095	993	18.87
50	B	1007	913	1.19
51	B	923	836	0.05
52	B	846	767	0.74
53	B	532	483	1.63
54	B	343	311	0.37
55	B	237	215	1.75
56	B	177	160	5.13
57	B	82	74	1.50

Unscaled Zero Point Vibrational Energy (zpe) 45057.5 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 40840.1 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 HF/Def2TZVPP

A	B	C
0.18073	0.03703	0.03517

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.135
C2	0.012	1.175	0.885
C3	-0.012	-1.175	0.885
C4	0.000	2.377	-0.040
C5	0.000	-2.377	-0.040
C6	-1.267	2.490	-0.880
C7	1.267	-2.490	-0.880
H8	-0.854	1.202	1.547
H9	0.900	1.200	1.514
H10	0.854	-1.202	1.547
H11	-0.900	-1.200	1.514
H12	0.869	2.324	-0.686
H13	0.115	3.268	0.570
H14	-0.869	-2.324	-0.686
H15	-0.115	-3.268	0.570
H16	-1.233	3.368	-1.514
H17	-1.390	1.622	-1.514
H18	-2.146	2.572	-0.249
H19	1.233	-3.368	-1.514
H20	1.390	-1.622	-1.514
H21	2.146	-2.572	-0.249

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		1.3940	1.3940	2.3836	2.3836	2.9723	2.9723	2.0416	2.0376	2.0416	2.0376	2.6135	3.2991	2.6135	3.2991	3.9475	2.6984	3.3715	3.9475	2.6984	3.3715
C2	1.3940		2.3496	1.5172	3.6705	2.5459	4.2570	1.0900	1.0887	2.6071	2.6202	2.1276	2.1197	3.9353	4.4560	3.4807	2.8143	2.8098	5.2807	3.9341	4.4586
C3	1.3940	2.3496		3.6705	1.5172	4.2570	2.5459	2.6071	2.6202	1.0900	1.0887	3.9353	4.4560	2.1276	2.1197	5.2807	3.9341	4.4586	3.4807	2.8143	2.8098
C4	2.3836	1.5172	3.6705		4.7544	1.5248	5.0989	2.1513	2.1471	4.0072	4.0026	1.0847	1.0858	4.8243	5.6795	2.1619	2.1624	2.1652	6.0583	4.4830	5.3982
C5	2.3836	3.6705	1.5172	4.7544		5.0989	1.5248	4.0072	4.0026	2.1513	2.1471	4.8243	5.6795	1.0847	1.0858	6.0583	4.4830	5.3982	2.1619	2.1624	2.1652
C6	2.9723	2.5459	4.2570	1.5248	5.0989		5.5871	2.7782	3.4775	4.9010	4.4138	2.1517	2.1494	4.8338	6.0485	1.0837	1.0814	1.0852	6.4004	4.9363	6.1373
C7	2.9723	4.2570	2.5459	5.0989	1.5248	5.5871		4.9010	4.4138	2.7782	3.4775	4.8338	6.0485	2.1517	2.1494	6.4004	4.9363	6.1373	1.0837	1.0814	1.0852
H8	2.0416	1.0900	2.6071	2.1513	4.0072	2.7782	4.9010		1.7547	2.9496	2.4027	3.0358	2.4826	4.1736	4.6352	3.7685	3.1351	2.6019	5.8830	4.7306	5.1449
H9	2.0376	1.0887	2.6202	2.1471	4.0026	3.4775	4.4138	1.7547		2.4027	3.0000	2.4710	2.4053	4.5155	4.6784	4.2915	3.8198	3.7776	5.4907	4.1678	4.3460
H10	2.0416	2.6071	1.0900	4.0072	2.1513	4.9010	2.7782	2.9496	2.4027		1.7547	4.1736	4.6352	3.0358	2.4826	5.8830	4.7306	5.1449	3.7685	3.1351	2.6019
H11	2.0376	2.6202	1.0887	4.0026	2.1471	4.4138	3.4775	2.4027	3.0000	1.7547		4.5155	4.6784	2.4710	2.4053	5.4907	4.1678	4.3460	4.2915	3.8198	3.7776
H12	2.6135	2.1276	3.9353	1.0847	4.8243	2.1517	4.8338	3.0358	2.4710	4.1736	4.5155		1.7433	4.9623	5.8155	2.4886	2.5067	3.0571	5.7635	4.0650	5.0781
H13	3.2991	2.1197	4.4560	1.0858	5.6795	2.1494	6.0485	2.4826	2.4053	4.6352	4.6784	1.7433		5.8155	6.5407	2.4834	3.0526	2.5039	7.0452	5.4663	6.2371
H14	2.6135	3.9353	2.1276	4.8243	1.0847	4.8338	2.1517	4.1736	4.5155	3.0358	2.4710	4.9623	5.8155		1.7433	5.7635	4.0650	5.0781	2.4886	2.5067	3.0571
H15	3.2991	4.4560	2.1197	5.6795	1.0858	6.0485	2.1494	4.6352	4.6784	2.4826	2.4053	5.8155	6.5407	1.7433		7.0452	5.4663	6.2371	2.4834	3.0526	2.5039
H16	3.9475	3.4807	5.2807	2.1619	6.0583	1.0837	6.4004	3.7685	4.2915	5.8830	5.4907	2.4886	2.4834	5.7635	7.0452		1.7536	1.7517	7.1734	5.6374	6.9497
H17	2.6984	2.8143	3.9341	2.1624	4.4830	1.0814	4.9363	3.1351	3.8198	4.7306	4.1678	2.5067	3.0526	4.0650	5.4663	1.7536		1.7528	5.6374	4.2724	5.6295
H18	3.3715	2.8098	4.4586	2.1652	5.3982	1.0852	6.1373	2.6019	3.7776	5.1449	4.3460	3.0571	2.5039	5.0781	6.2371	1.7517	1.7528		6.9497	5.6295	6.6991
H19	3.9475	5.2807	3.4807	6.0583	2.1619	6.4004	1.0837	5.8830	5.4907	3.7685	4.2915	5.7635	7.0452	2.4886	2.4834	7.1734	5.6374	6.9497		1.7536	1.7517
H20	2.6984	3.9341	2.8143	4.4830	2.1624	4.9363	1.0814	4.7306	4.1678	3.1351	3.8198	4.0650	5.4663	2.5067	3.0526	5.6374	4.2724	5.6295	1.7536		1.7528
H21	3.3715	4.4586	2.8098	5.3982	2.1652	6.1373	1.0852	5.1449	4.3460	2.6019	3.7776	5.0781	6.2371	3.0571	2.5039	6.9497	5.6295	6.6991	1.7517	1.7528

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	109.849	O1	C2	H8	109.947
O1	C2	H9	109.707	O1	C3	C5	109.849
O1	C3	H10	109.947	O1	C3	H11	109.707
C2	O1	C3	114.860	C2	C4	C6	113.632
C2	C4	H12	108.568	C2	C4	H13	107.892
C3	C5	C7	113.632	C3	C5	H14	108.568
C3	C5	H15	107.892	C4	C2	H8	110.124
C4	C2	H9	109.872	C4	C6	H16	110.816
C4	C6	H17	110.997	C4	C6	H18	110.991
C5	C3	H10	110.124	C5	C3	H11	109.872
C5	C7	H19	110.816	C5	C7	H20	110.997
C5	C7	H21	110.991	C6	C4	H12	109.943
C6	C4	H13	109.696	C7	C5	H14	109.943
C7	C5	H15	109.696	H8	C2	H9	107.305
H10	C3	H11	107.305	H12	C4	H13	106.869
H14	C5	H15	106.869	H16	C6	H17	108.180
H16	C6	H18	107.730	H17	C6	H18	107.998
H19	C7	H20	108.180	H19	C7	H21	107.730
H20	C7	H21	107.998

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.403
2	C	0.124
3	C	0.124
4	C	-0.029
5	C	-0.029
6	C	-0.180
7	C	-0.180
8	H	0.026
9	H	0.038
10	H	0.026
11	H	0.038
12	H	0.032
13	H	0.025
14	H	0.032
15	H	0.025
16	H	0.057
17	H	0.070
18	H	0.039
19	H	0.057
20	H	0.070
21	H	0.039

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	1.080	1.080
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.198	0.442	0.000
y	0.442	-44.472	0.000
z	0.000	0.000	-46.119

Traceless
	x	y	z
x	-1.903	0.442	0.000
y	0.442	2.187	0.000
z	0.000	0.000	-0.285

Polar
3z²-r²	-0.569
x²-y²	-2.726
xy	0.442
xz	0.000
yz	0.000

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

	x	y	z
x	10.370	-0.497	0.000
y	-0.497	12.256	0.000
z	0.000	0.000	10.502

<r²> (average value of r²) Å²

<r²>	345.158
(<r²>)^1/2	18.578

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

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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