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 CCD/TZVP

	hartrees
Energy at 0K	-311.503071
Energy at 298.15K	-311.518653
HF Energy	-310.319360
Nuclear repulsion energy	315.308905

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 CCD/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3150	2986	47.79
2	A₁	3088	2928	44.72
3	A₁	3067	2908	21.70
4	A₁	3014	2857	84.18
5	A₁	1574	1492	0.86
6	A₁	1540	1460	6.52
7	A₁	1525	1446	0.02
8	A₁	1501	1423	0.00
9	A₁	1453	1377	1.36
10	A₁	1376	1305	1.52
11	A₁	1208	1145	4.04
12	A₁	1099	1042	11.39
13	A₁	1038	984	14.29
14	A₁	945	896	4.44
15	A₁	448	425	0.93
16	A₁	324	307	0.47
17	A₁	108	102	0.10
18	A₂	3147	2984	0.00
19	A₂	3125	2962	0.00
20	A₂	3042	2884	0.00
21	A₂	1527	1448	0.00
22	A₂	1338	1268	0.00
23	A₂	1295	1228	0.00
24	A₂	1210	1148	0.00
25	A₂	918	870	0.00
26	A₂	783	743	0.00
27	A₂	229	217	0.00
28	A₂	128	121	0.00
29	A₂	60	56	0.00
30	B₁	3148	2984	134.02
31	B₁	3125	2962	0.04
32	B₁	3042	2884	91.75
33	B₁	1527	1448	11.85
34	B₁	1343	1273	1.65
35	B₁	1306	1238	3.01
36	B₁	1233	1169	5.66
37	B₁	932	883	2.36
38	B₁	788	747	0.67
39	B₁	236	224	0.58
40	B₁	148	140	5.89
41	B₁	56	53	0.16
42	B₂	3150	2986	24.47
43	B₂	3088	2927	1.44
44	B₂	3067	2907	37.98
45	B₂	3004	2848	10.32
46	B₂	1554	1473	10.75
47	B₂	1538	1458	1.51
48	B₂	1524	1445	0.85
49	B₂	1461	1385	41.35
50	B₂	1451	1376	5.64
51	B₂	1363	1292	17.61
52	B₂	1208	1145	212.86
53	B₂	1153	1093	0.98
54	B₂	1075	1019	0.80
55	B₂	918	870	0.54
56	B₂	524	497	4.98
57	B₂	257	244	0.74

Unscaled Zero Point Vibrational Energy (zpe) 43239.8 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 40991.3 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 CCD/TZVP

A	B	C
0.45074	0.02668	0.02592

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

Geometric Data calculated at CCD/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.412
C2	0.000	1.171	-0.376
C3	0.000	-1.171	-0.376
C4	0.000	2.384	0.536
C5	0.000	-2.384	0.536
C6	0.000	3.689	-0.256
C7	0.000	-3.689	-0.256
H8	0.887	1.188	-1.026
H9	-0.887	1.188	-1.026
H10	-0.887	-1.188	-1.026
H11	0.887	-1.188	-1.026
H12	0.880	2.334	1.181
H13	-0.880	2.334	1.181
H14	-0.880	-2.334	1.181
H15	0.880	-2.334	1.181
H16	0.000	4.552	0.412
H17	-0.884	3.761	-0.895
H18	0.884	3.761	-0.895
H19	0.000	-4.552	0.412
H20	0.884	-3.761	-0.895
H21	-0.884	-3.761	-0.895

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		1.4110	1.4110	2.3868	2.3868	3.7494	3.7494	2.0651	2.0651	2.0651	2.0651	2.6099	2.6099	2.6099	2.6099	4.5520	4.0788	4.0788	4.5520	4.0788	4.0788
C2	1.4110		2.3417	1.5171	3.6694	2.5214	4.8617	1.0997	1.0997	2.6029	2.6029	2.1331	2.1331	3.9343	3.9343	3.4716	2.7859	2.7859	5.7767	5.0376	5.0376
C3	1.4110	2.3417		3.6694	1.5171	4.8617	2.5214	2.6029	2.6029	1.0997	1.0997	3.9343	3.9343	2.1331	2.1331	5.7767	5.0376	5.0376	3.4716	2.7859	2.7859
C4	2.3868	1.5171	3.6694		4.7671	1.5274	6.1244	2.1571	2.1571	3.9979	3.9979	1.0924	1.0924	4.8416	4.8416	2.1720	2.1742	2.1742	6.9366	6.3709	6.3709
C5	2.3868	3.6694	1.5171	4.7671		6.1244	1.5274	3.9979	3.9979	2.1571	2.1571	4.8416	4.8416	1.0924	1.0924	6.9366	6.3709	6.3709	2.1720	2.1742	2.1742
C6	3.7494	2.5214	4.8617	1.5274	6.1244		7.3788	2.7629	2.7629	5.0171	5.0171	2.1632	2.1632	6.2543	6.2543	1.0910	1.0927	1.0927	8.2684	7.5302	7.5302
C7	3.7494	4.8617	2.5214	6.1244	1.5274	7.3788		5.0171	5.0171	2.7629	2.7629	6.2543	6.2543	2.1632	2.1632	8.2684	7.5302	7.5302	1.0910	1.0927	1.0927
H8	2.0651	1.0997	2.6029	2.1571	3.9979	2.7629	5.0171		1.7739	2.9657	2.3767	2.4863	3.0501	4.5161	4.1562	3.7638	3.1260	2.5763	5.9836	4.9515	5.2585
H9	2.0651	1.0997	2.6029	2.1571	3.9979	2.7629	5.0171	1.7739		2.3767	2.9657	3.0501	2.4863	4.1562	4.5161	3.7638	2.5763	3.1260	5.9836	5.2585	4.9515
H10	2.0651	2.6029	1.0997	3.9979	2.1571	5.0171	2.7629	2.9657	2.3767		1.7739	4.5161	4.1562	2.4863	3.0501	5.9836	4.9515	5.2585	3.7638	3.1260	2.5763
H11	2.0651	2.6029	1.0997	3.9979	2.1571	5.0171	2.7629	2.3767	2.9657	1.7739		4.1562	4.5161	3.0501	2.4863	5.9836	5.2585	4.9515	3.7638	2.5763	3.1260
H12	2.6099	2.1331	3.9343	1.0924	4.8416	2.1632	6.2543	2.4863	3.0501	4.5161	4.1562		1.7599	4.9878	4.6670	2.5076	3.0758	2.5200	6.9840	6.4389	6.6760
H13	2.6099	2.1331	3.9343	1.0924	4.8416	2.1632	6.2543	3.0501	2.4863	4.1562	4.5161	1.7599		4.6670	4.9878	2.5076	2.5200	3.0758	6.9840	6.6760	6.4389
H14	2.6099	3.9343	2.1331	4.8416	1.0924	6.2543	2.1632	4.5161	4.1562	2.4863	3.0501	4.9878	4.6670		1.7599	6.9840	6.4389	6.6760	2.5076	3.0758	2.5200
H15	2.6099	3.9343	2.1331	4.8416	1.0924	6.2543	2.1632	4.1562	4.5161	3.0501	2.4863	4.6670	4.9878	1.7599		6.9840	6.6760	6.4389	2.5076	2.5200	3.0758
H16	4.5520	3.4716	5.7767	2.1720	6.9366	1.0910	8.2684	3.7638	3.7638	5.9836	5.9836	2.5076	2.5076	6.9840	6.9840		1.7645	1.7645	9.1040	8.4617	8.4617
H17	4.0788	2.7859	5.0376	2.1742	6.3709	1.0927	7.5302	3.1260	2.5763	4.9515	5.2585	3.0758	2.5200	6.4389	6.6760	1.7645		1.7671	8.4617	7.7276	7.5228
H18	4.0788	2.7859	5.0376	2.1742	6.3709	1.0927	7.5302	2.5763	3.1260	5.2585	4.9515	2.5200	3.0758	6.6760	6.4389	1.7645	1.7671		8.4617	7.5228	7.7276
H19	4.5520	5.7767	3.4716	6.9366	2.1720	8.2684	1.0910	5.9836	5.9836	3.7638	3.7638	6.9840	6.9840	2.5076	2.5076	9.1040	8.4617	8.4617		1.7645	1.7645
H20	4.0788	5.0376	2.7859	6.3709	2.1742	7.5302	1.0927	4.9515	5.2585	3.1260	2.5763	6.4389	6.6760	3.0758	2.5200	8.4617	7.7276	7.5228	1.7645		1.7671
H21	4.0788	5.0376	2.7859	6.3709	2.1742	7.5302	1.0927	5.2585	4.9515	2.5763	3.1260	6.6760	6.4389	2.5200	3.0758	8.4617	7.5228	7.7276	1.7645	1.7671

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	109.147	O1	C2	H8	110.061
O1	C2	H9	110.061	O1	C3	C5	109.147
O1	C3	H10	110.061	O1	C3	H11	110.061
C2	O1	C3	112.155	C2	C4	C6	111.827
C2	C4	H12	108.564	C2	C4	H13	108.564
C3	C5	C7	111.827	C3	C5	H14	108.564
C3	C5	H15	108.564	C4	C2	H8	110.020
C4	C2	H9	110.020	C4	C6	H16	111.000
C4	C6	H17	111.074	C4	C6	H18	111.074
C5	C3	H10	110.020	C5	C3	H11	110.020
C5	C7	H19	111.000	C5	C7	H20	111.074
C5	C7	H21	111.074	C6	C4	H12	110.219
C6	C4	H13	110.219	C7	C5	H14	110.219
C7	C5	H15	110.219	H8	C2	H9	107.516
H10	C3	H11	107.516	H12	C4	H13	107.319
H14	C5	H15	107.319	H16	C6	H17	107.811
H16	C6	H18	107.811	H17	C6	H18	107.922
H19	C7	H20	107.811	H19	C7	H21	107.811
H20	C7	H21	107.922

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at CCD/TZVP

	hartrees
Energy at 0K	-311.503926
Energy at 298.15K
HF Energy	-310.319081
Nuclear repulsion energy	325.769141

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 CCD/TZVP

Rotational Constants (cm^-1) from geometry optimized at CCD/TZVP

A	B	C
0.45074	0.02668	0.02592

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

Geometric Data calculated at CCD/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.101
C2	0.018	1.172	0.888
C3	-0.018	-1.172	0.888
C4	0.000	2.384	-0.026
C5	0.000	-2.384	-0.026
C6	-1.261	2.460	-0.883
C7	1.261	-2.460	-0.883
H8	-0.859	1.190	1.553
H9	0.916	1.184	1.520
H10	0.859	-1.190	1.553
H11	-0.916	-1.184	1.520
H12	0.889	2.355	-0.662
H13	0.081	3.277	0.602
H14	-0.889	-2.355	-0.662
H15	-0.081	-3.277	0.602
H16	-1.257	3.357	-1.506
H17	-1.339	1.589	-1.533
H18	-2.153	2.493	-0.252
H19	1.257	-3.357	-1.506
H20	1.339	-1.589	-1.533
H21	2.153	-2.493	-0.252

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		1.4117	1.4117	2.3871	2.3871	2.9343	2.9343	2.0643	2.0630	2.0643	2.0630	2.6297	3.3156	2.6297	3.3156	3.9279	2.6433	3.3132	3.9279	2.6433	3.3132
C2	1.4117		2.3440	1.5179	3.6712	2.5360	4.2276	1.1004	1.0986	2.5938	2.6122	2.1351	2.1250	3.9571	4.4587	3.4826	2.8065	2.7857	5.2699	3.9023	4.3923
C3	1.4117	2.3440		3.6712	1.5179	4.2276	2.5360	2.5938	2.6122	1.1004	1.0986	3.9571	4.4587	2.1351	2.1250	5.2699	3.9023	4.3923	3.4826	2.8065	2.7857
C4	2.3871	1.5179	3.6712		4.7675	1.5268	5.0781	2.1573	2.1606	4.0002	3.9950	1.0932	1.0942	4.8627	5.6956	2.1718	2.1671	2.1681	6.0598	4.4549	5.3358
C5	2.3871	3.6712	1.5179	4.7675		5.0781	1.5268	4.0002	3.9950	2.1573	2.1606	4.8627	5.6956	1.0932	1.0942	6.0598	4.4549	5.3358	2.1718	2.1671	2.1681
C6	2.9343	2.5360	4.2276	1.5268	5.0781		5.5288	2.7762	3.4848	4.8734	4.3789	2.1638	2.1612	4.8340	6.0420	1.0916	1.0899	1.0933	6.3687	4.8553	6.0488
C7	2.9343	4.2276	2.5360	5.0781	1.5268	5.5288		4.8734	4.3789	2.7762	3.4848	4.8340	6.0420	2.1638	2.1612	6.3687	4.8553	6.0488	1.0916	1.0899	1.0933
H8	2.0643	1.1004	2.5938	2.1573	4.0002	2.7762	4.8734		1.7755	2.9353	2.3753	3.0518	2.4780	4.1795	4.6326	3.7692	3.1484	2.5752	5.8739	4.6983	5.0889
H9	2.0630	1.0986	2.6122	2.1606	3.9950	3.4848	4.3789	1.7755		2.3753	2.9948	2.4759	2.4330	4.5323	4.6622	4.3126	3.8173	3.7786	5.4673	4.1462	4.2655
H10	2.0643	2.5938	1.1004	4.0002	2.1573	4.8734	2.7762	2.9353	2.3753		1.7755	4.1795	4.6326	3.0518	2.4780	5.8739	4.6983	5.0889	3.7692	3.1484	2.5752
H11	2.0630	2.6122	1.0986	3.9950	2.1606	4.3789	3.4848	2.3753	2.9948	1.7755		4.5323	4.6622	2.4759	2.4330	5.4673	4.1462	4.2655	4.3126	3.8173	3.7786
H12	2.6297	2.1351	3.9571	1.0932	4.8627	2.1638	4.8340	3.0518	2.4759	4.1795	4.5323		1.7605	5.0334	5.8519	2.5141	2.5115	3.0728	5.7849	4.0635	5.0264
H13	3.3156	2.1250	4.4587	1.0942	5.6956	2.1612	6.0420	2.4780	2.4330	4.6326	4.6622	1.7605		5.8519	6.5551	2.4974	3.0693	2.5168	7.0586	5.4601	6.1898
H14	2.6297	3.9571	2.1351	4.8627	1.0932	4.8340	2.1638	4.1795	4.5323	3.0518	2.4759	5.0334	5.8519		1.7605	5.7849	4.0635	5.0264	2.5141	2.5115	3.0728
H15	3.3156	4.4587	2.1250	5.6956	1.0942	6.0420	2.1612	4.6326	4.6622	2.4780	2.4330	5.8519	6.5551	1.7605		7.0586	5.4601	6.1898	2.4974	3.0693	2.5168
H16	3.9279	3.4826	5.2699	2.1718	6.0598	1.0916	6.3687	3.7692	4.3126	5.8739	5.4673	2.5141	2.4974	5.7849	7.0586		1.7698	1.7667	7.1682	5.5851	6.8860
H17	2.6433	2.8065	3.9023	2.1671	4.4549	1.0899	4.8553	3.1484	3.8173	4.6983	4.1462	2.5115	3.0693	4.0635	5.4601	1.7698		1.7669	5.5851	4.1551	5.5223
H18	3.3132	2.7857	4.3923	2.1681	5.3358	1.0933	6.0488	2.5752	3.7786	5.0889	4.2655	3.0728	2.5168	5.0264	6.1898	1.7667	1.7669		6.8860	5.5223	6.5885
H19	3.9279	5.2699	3.4826	6.0598	2.1718	6.3687	1.0916	5.8739	5.4673	3.7692	4.3126	5.7849	7.0586	2.5141	2.4974	7.1682	5.5851	6.8860		1.7698	1.7667
H20	2.6433	3.9023	2.8065	4.4549	2.1671	4.8553	1.0899	4.6983	4.1462	3.1484	3.8173	4.0635	5.4601	2.5115	3.0693	5.5851	4.1551	5.5223	1.7698		1.7669
H21	3.3132	4.3923	2.7857	5.3358	2.1681	6.0488	1.0933	5.0889	4.2655	2.5752	3.7786	5.0264	6.1898	3.0728	2.5168	6.8860	5.5223	6.5885	1.7667	1.7669

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	109.089	O1	C2	H8	109.902
O1	C2	H9	109.904	O1	C3	C5	109.089
O1	C3	H10	109.902	O1	C3	H11	109.904
C2	O1	C3	112.239	C2	C4	C6	112.807
C2	C4	H12	108.616	C2	C4	H13	107.782
C3	C5	C7	112.807	C3	C5	H14	108.616
C3	C5	H15	107.782	C4	C2	H8	109.943
C4	C2	H9	110.301	C4	C6	H16	110.995
C4	C6	H17	110.725	C4	C6	H18	110.597
C5	C3	H10	109.943	C5	C3	H11	110.301
C5	C7	H19	110.995	C5	C7	H20	110.725
C5	C7	H21	110.597	C6	C4	H12	110.259
C6	C4	H13	110.001	C7	C5	H14	110.259
C7	C5	H15	110.001	H8	C2	H9	107.689
H10	C3	H11	107.689	H12	C4	H13	107.185
H14	C5	H15	107.185	H16	C6	H17	108.442
H16	C6	H18	107.911	H17	C6	H18	108.063
H19	C7	H20	108.442	H19	C7	H21	107.911
H20	C7	H21	108.063

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCD/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C3H7OC3H7 (di-n-propyl ether)

using model chemistry: CCD/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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