CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-323.141362
Energy at 298.15K	-323.133128
HF Energy	-321.739129
Nuclear repulsion energy	237.999780

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 CBS-Q

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3268	3268	43.62
2	A'	3219	3219	51.68
3	A'	3212	3212	8.48
4	A'	3187	3187	27.53
5	A'	2022	2022	259.11
6	A'	1662	1662	10.42
7	A'	1645	1645	3.05
8	A'	1629	1629	0.59
9	A'	1574	1574	22.16
10	A'	1555	1555	6.98
11	A'	1460	1460	12.51
12	A'	1275	1275	18.67
13	A'	1199	1199	152.44
14	A'	1123	1123	480.00
15	A'	1114	1114	65.95
16	A'	979	979	3.11
17	A'	778	778	2.90
18	A'	442	442	2.20
19	A'	383	383	0.16
20	A'	171	171	0.94
21	A"	3280	3280	97.61
22	A"	3255	3255	9.83
23	A"	3238	3238	4.12
24	A"	1636	1636	6.21
25	A"	1439	1439	0.15
26	A"	1390	1390	0.99
27	A"	1297	1297	1.93
28	A"	967	967	1.32
29	A"	814	814	0.96
30	A"	252	252	0.02
31	A"	213	213	0.73
32	A"	111	111	3.01
33	A"	49	49	0.08

Unscaled Zero Point Vibrational Energy (zpe) 24918.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 24918.4 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 CBS-Q

A	B	C
0.71452	0.04526	0.04361

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

Geometric Data calculated at CBS-Q

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.026	2.087	0.000
C2	-1.517	0.644	0.000
C3	0.000	0.579	0.000
O4	0.368	-0.794	0.000
N5	1.692	-0.956	0.000
O6	1.987	-2.067	0.000
H7	-3.113	2.111	0.000
H8	-1.684	2.630	0.880
H9	-1.684	2.630	-0.880
H10	-1.890	0.113	-0.874
H11	-1.890	0.113	0.874
H12	0.417	1.058	0.882
H13	0.417	1.058	-0.882

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5305	2.5257	3.7465	4.8040	5.7759	1.0871	1.0889	1.0889	2.1635	2.1635	2.7942	2.7942
C2	1.5305		1.5188	2.3714	3.5855	4.4305	2.1675	2.1790	2.1790	1.0879	1.0879	2.1661	2.1661
C3	2.5257	1.5188		1.4220	2.2840	3.3089	3.4693	2.7959	2.7959	2.1333	2.1333	1.0868	1.0868
O4	3.7465	2.3714	1.4220		1.3332	2.0591	4.5341	4.0882	4.0882	2.5852	2.5852	2.0518	2.0518
N5	4.8040	3.5855	2.2840	1.3332		1.1498	5.6996	5.0026	5.0026	3.8379	3.8379	2.5405	2.5405
O6	5.7759	4.4305	3.3089	2.0591	1.1498		6.5927	6.0260	6.0260	4.5324	4.5324	3.6060	3.6060
H7	1.0871	2.1675	3.4693	4.5341	5.6996	6.5927		1.7564	1.7564	2.5005	2.5005	3.7880	3.7880
H8	1.0889	2.1790	2.7959	4.0882	5.0026	6.0260	1.7564		1.7598	3.0748	2.5258	2.6246	3.1612
H9	1.0889	2.1790	2.7959	4.0882	5.0026	6.0260	1.7564	1.7598		2.5258	3.0748	3.1612	2.6246
H10	2.1635	1.0879	2.1333	2.5852	3.8379	4.5324	2.5005	3.0748	2.5258		1.7472	3.0489	2.4928
H11	2.1635	1.0879	2.1333	2.5852	3.8379	4.5324	2.5005	2.5258	3.0748	1.7472		2.4928	3.0489
H12	2.7942	2.1661	1.0868	2.0518	2.5405	3.6060	3.7880	2.6246	3.1612	3.0489	2.4928		1.7640
H13	2.7942	2.1661	1.0868	2.0518	2.5405	3.6060	3.7880	3.1612	2.6246	2.4928	3.0489	1.7640

picture of Propyl nitrite state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.844	C1	C2	H10	110.285
C1	C2	H11	110.285	C2	C1	H7	110.655
C2	C1	H8	111.464	C2	C1	H9	111.464
C2	C3	O4	107.448	C2	C3	H12	111.400
C2	C3	H13	111.400	C3	C2	H10	108.721
C3	C2	H11	108.721	C3	O4	N5	111.949
O4	C3	H12	109.017	O4	C3	H13	109.017
O4	N5	O6	111.844	H7	C1	H8	107.638
H7	C1	H9	107.638	H8	C1	H9	107.806
H10	C2	H11	106.834	H12	C3	H13	108.506

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-323.142506
Energy at 298.15K	-323.152146
HF Energy	-321.739283
Nuclear repulsion energy	242.215487

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 CBS-Q

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3283	3283	44.48
2	A	3276	3276	60.31
3	A	3258	3258	49.12
4	A	3239	3239	18.68
5	A	3222	3222	29.29
6	A	3200	3200	16.58
7	A	3191	3191	34.57
8	A	2022	2022	252.67
9	A	1661	1661	6.58
10	A	1644	1644	7.77
11	A	1632	1632	6.84
12	A	1618	1618	1.39
13	A	1562	1562	25.02
14	A	1557	1557	7.87
15	A	1506	1506	4.01
16	A	1426	1426	2.45
17	A	1393	1393	3.40
18	A	1295	1295	18.43
19	A	1258	1258	18.20
20	A	1184	1184	145.18
21	A	1121	1121	506.51
22	A	1102	1102	14.79
23	A	998	998	1.35
24	A	944	944	0.13
25	A	855	855	5.79
26	A	717	717	1.55
27	A	517	517	0.77
28	A	356	356	0.71
29	A	292	292	0.43
30	A	209	209	0.63
31	A	193	193	0.30
32	A	124	124	2.32
33	A	46	46	0.64

Unscaled Zero Point Vibrational Energy (zpe) 24949.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 24949.6 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 CBS-Q

A	B	C
0.25110	0.06886	0.05888

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

Geometric Data calculated at CBS-Q

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.193	-0.905	0.179
C2	-1.730	0.465	-0.320
C3	-0.377	0.889	0.226
O4	0.592	-0.034	-0.266
N5	1.779	0.193	0.301
O6	2.518	-0.560	-0.147
H7	-3.172	-1.151	-0.225
H8	-2.270	-0.922	1.265
H9	-1.501	-1.685	-0.121
H10	-1.684	0.474	-1.407
H11	-2.449	1.231	-0.029
H12	-0.102	1.883	-0.111
H13	-0.355	0.867	1.311

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5304	2.5537	2.9524	4.1230	4.7347	1.0874	1.0890	1.0855	2.1625	2.1611	3.4977	2.7930
C2	1.5304		1.5199	2.3762	3.5741	4.3732	2.1684	2.1746	2.1721	1.0879	1.0895	2.1693	2.1710
C3	2.5537	1.5199		1.4257	2.2663	3.2582	3.4902	2.8181	2.8304	2.1332	2.1159	1.0852	1.0855
O4	2.9524	2.3762	1.4257		1.3347	1.9994	3.9273	3.3651	2.6700	2.5969	3.3023	2.0448	2.0488
N5	4.1230	3.5741	2.2663	1.3347		1.1464	5.1575	4.3084	3.8030	3.8720	4.3659	2.5618	2.4555
O6	4.7347	4.3732	3.2582	1.9994	1.1464		5.7212	5.0042	4.1728	4.5071	5.2809	3.5823	3.5239
H7	1.0874	2.1684	3.4902	3.9273	5.1575	5.7212		1.7573	1.7582	2.5004	2.4967	4.3185	3.7906
H8	1.0890	2.1746	2.8181	3.3651	4.3084	5.0042	1.7573		1.7594	3.0710	2.5180	3.8027	2.6205
H9	1.0855	2.1721	2.8304	2.6700	3.8030	4.1728	1.7582	1.7594		2.5199	3.0677	3.8330	3.1429
H10	2.1625	1.0879	2.1332	2.5969	3.8720	4.5071	2.5004	3.0710	2.5199		1.7483	2.4844	3.0514
H11	2.1611	1.0895	2.1159	3.3023	4.3659	5.2809	2.4967	2.5180	3.0677	1.7483		2.4377	2.5124
H12	3.4977	2.1693	1.0852	2.0448	2.5618	3.5823	4.3185	3.8027	3.8330	2.4844	2.4377		1.7660
H13	2.7930	2.1710	1.0855	2.0488	2.4555	3.5239	3.7906	2.6205	3.1429	3.0514	2.5124	1.7660

picture of Propyl nitrite state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.689	C1	C2	H10	110.212
C1	C2	H11	110.010	C2	C1	H7	110.716
C2	C1	H8	111.113	C2	C1	H9	111.128
C2	C3	O4	107.506	C2	C3	H12	111.673
C2	C3	H13	111.788	C3	C2	H10	108.637
C3	C2	H11	107.207	C3	O4	N5	110.328
O4	C3	H12	108.288	O4	C3	H13	108.587
O4	N5	O6	107.145	H7	C1	H8	107.691
H7	C1	H9	108.030	H8	C1	H9	108.023
H10	C2	H11	106.817	H12	C3	H13	108.887

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₃H₇ONO (Propyl nitrite)

using model chemistry: CBS-Q

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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 C3H7ONO (Propyl nitrite)

using model chemistry: CBS-Q

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₃H₇ONO (Propyl nitrite)