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 QCISD/6-31G(2df,p)

	hartrees
Energy at 0K	-322.942253
Energy at 298.15K
HF Energy	-321.772354
Nuclear repulsion energy	235.009229

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 QCISD/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3003	21.40
2	A'	3099	2936	24.19
3	A'	3086	2924	29.83
4	A'	3083	2921	2.91
5	A'	1758	1666	168.60
6	A'	1553	1471	12.95
7	A'	1539	1458	1.56
8	A'	1526	1445	1.30
9	A'	1449	1373	22.84
10	A'	1447	1371	4.97
11	A'	1355	1284	12.29
12	A'	1186	1123	4.85
13	A'	1114	1056	44.20
14	A'	1072	1015	4.87
15	A'	955	905	217.64
16	A'	901	854	252.53
17	A'	693	656	11.36
18	A'	404	382	0.31
19	A'	357	338	0.56
20	A'	157	149	0.36
21	A"	3165	2998	51.68
22	A"	3146	2980	3.98
23	A"	3129	2964	3.58
24	A"	1533	1453	6.18
25	A"	1340	1269	0.02
26	A"	1291	1223	0.40
27	A"	1211	1147	0.79
28	A"	908	860	1.11
29	A"	770	729	1.64
30	A"	240	227	0.02
31	A"	210	199	0.73
32	A"	104	98	1.37
33	A"	14i	13i	0.02

Unscaled Zero Point Vibrational Energy (zpe) 23467.3 cm^-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 22232.9 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 QCISD/6-31G(2df,p)

A	B	C
0.72003	0.04570	0.04403

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

Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.930	2.185	0.000
C2	-1.512	0.713	0.000
C3	0.000	0.571	0.000
O4	0.293	-0.835	0.000
N5	1.677	-1.009	0.000
O6	1.954	-2.154	0.000
H7	-3.018	2.280	0.000
H8	-1.550	2.704	0.884
H9	-1.550	2.704	-0.884
H10	-1.914	0.202	-0.879
H11	-1.914	0.202	0.879
H12	0.441	1.034	0.888
H13	0.441	1.034	-0.888

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5300	2.5163	3.7500	4.8184	5.8238	1.0916	1.0935	1.0935	2.1693	2.1693	2.7811	2.7811
C2	1.5300		1.5183	2.3776	3.6244	4.4981	2.1731	2.1786	2.1786	1.0937	1.0937	2.1684	2.1684
C3	2.5163	1.5183		1.4360	2.3042	3.3532	3.4681	2.7811	2.7811	2.1379	2.1379	1.0941	1.0941
O4	3.7500	2.3776	1.4360		1.3956	2.1213	4.5455	4.0869	4.0869	2.5915	2.5915	2.0746	2.0746
N5	4.8184	3.6244	2.3042	1.3956		1.1783	5.7325	4.9984	4.9984	3.8903	3.8903	2.5480	2.5480
O6	5.8238	4.4981	3.3532	2.1213	1.1783		6.6617	6.0550	6.0550	4.6132	4.6132	3.6393	3.6393
H7	1.0916	2.1731	3.4681	4.5455	5.7325	6.6617		1.7655	1.7655	2.5119	2.5119	3.7817	3.7817
H8	1.0935	2.1786	2.7811	4.0869	4.9984	6.0550	1.7655		1.7676	3.0827	2.5288	2.5983	3.1448
H9	1.0935	2.1786	2.7811	4.0869	4.9984	6.0550	1.7655	1.7676		2.5288	3.0827	3.1448	2.5983
H10	2.1693	1.0937	2.1379	2.5915	3.8903	4.6132	2.5119	3.0827	2.5288		1.7584	3.0590	2.4970
H11	2.1693	1.0937	2.1379	2.5915	3.8903	4.6132	2.5119	2.5288	3.0827	1.7584		2.4970	3.0590
H12	2.7811	2.1684	1.0941	2.0746	2.5480	3.6393	3.7817	2.5983	3.1448	3.0590	2.4970		1.7758
H13	2.7811	2.1684	1.0941	2.0746	2.5480	3.6393	3.7817	3.1448	2.5983	2.4970	3.0590	1.7758

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	111.277	C1	C2	H10	110.440
C1	C2	H11	110.440	C2	C1	H7	110.866
C2	C1	H8	111.196	C2	C1	H9	111.196
C2	C3	O4	107.151	C2	C3	H12	111.171
C2	C3	H13	111.171	C3	C2	H10	108.784
C3	C2	H11	108.784	C3	O4	N5	108.921
O4	C3	H12	109.416	O4	C3	H13	109.416
O4	N5	O6	110.726	H7	C1	H8	107.794
H7	C1	H9	107.794	H8	C1	H9	107.841
H10	C2	H11	106.995	H12	C3	H13	108.489

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at QCISD/6-31G(2df,p)

	hartrees
Energy at 0K	-322.944034
Energy at 298.15K	-322.953149
HF Energy	-321.771816
Nuclear repulsion energy	242.869857

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 QCISD/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3007	23.13
2	A	3165	2998	30.37
3	A	3156	2990	13.23
4	A	3130	2966	11.40
5	A	3099	2936	26.76
6	A	3087	2924	12.02
7	A	3086	2923	16.40
8	A	1763	1671	178.78
9	A	1540	1459	7.21
10	A	1533	1453	5.93
11	A	1521	1441	2.00
12	A	1511	1432	1.59
13	A	1450	1374	6.33
14	A	1433	1358	14.15
15	A	1406	1332	1.99
16	A	1328	1258	6.74
17	A	1315	1246	7.27
18	A	1211	1147	8.35
19	A	1140	1080	21.34
20	A	1119	1060	29.69
21	A	1027	973	8.98
22	A	952	902	123.87
23	A	895	848	5.10
24	A	879	833	267.73
25	A	796	754	8.54
26	A	639	606	13.17
27	A	461	437	4.24
28	A	397	376	2.79
29	A	290	275	0.46
30	A	253	240	0.80
31	A	180	170	0.25
32	A	111	105	0.79
33	A	58	55	0.04

Unscaled Zero Point Vibrational Energy (zpe) 23552.1 cm^-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 22313.2 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 QCISD/6-31G(2df,p)

A	B	C
0.24782	0.07087	0.06003

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

Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.701	1.196	0.059
C2	1.737	-0.307	-0.227
C3	0.520	-1.059	0.301
O4	-0.681	-0.683	-0.388
N5	-1.432	0.175	0.421
O6	-2.350	0.597	-0.182
H7	2.605	1.683	-0.314
H8	1.630	1.392	1.132
H9	0.847	1.672	-0.426
H10	1.819	-0.486	-1.303
H11	2.623	-0.754	0.237
H12	0.617	-2.129	0.114
H13	0.383	-0.902	1.375

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5301	2.5570	3.0670	3.3151	4.1024	1.0921	1.0933	1.0912	2.1674	2.1643	3.4980	2.8061
C2	1.5301		1.5243	2.4524	3.2697	4.1857	2.1725	2.1776	2.1784	1.0944	1.0953	2.1657	2.1804
C3	2.5570	1.5243		1.4350	2.3125	3.3486	3.4987	2.8157	2.8443	2.1420	2.1253	1.0910	1.0945
O4	3.0670	2.4524	1.4350		1.3977	2.1131	4.0500	3.4579	2.8072	2.6700	3.3631	2.0074	2.0707
N5	3.3151	3.2697	2.3125	1.3977		1.1766	4.3715	3.3708	2.8546	3.7388	4.1636	3.0990	2.3158
O6	4.1024	4.1857	3.3486	2.1131	1.1766		5.0745	4.2662	3.3814	4.4511	5.1699	4.0404	3.4840
H7	1.0921	2.1725	3.4987	4.0500	4.3715	5.0745		1.7679	1.7620	2.5099	2.4983	4.3204	3.8044
H8	1.0933	2.1776	2.8157	3.4579	3.3708	4.2662	1.7679		1.7660	3.0808	2.5281	3.8027	2.6224
H9	1.0912	2.1784	2.8443	2.8072	2.8546	3.3814	1.7620	1.7660		2.5240	3.0784	3.8458	3.1752
H10	2.1674	1.0944	2.1420	2.6700	3.7388	4.4511	2.5099	3.0808	2.5240		1.7573	2.4803	3.0676
H11	2.1643	1.0953	2.1253	3.3631	4.1636	5.1699	2.4983	2.5281	3.0784	1.7573		2.4346	2.5171
H12	3.4980	2.1657	1.0910	2.0074	3.0990	4.0404	4.3204	3.8027	3.8458	2.4803	2.4346		1.7757
H13	2.8061	2.1804	1.0945	2.0707	2.3158	3.4840	3.8044	2.6224	3.1752	3.0676	2.5171	1.7757

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	113.676	C1	C2	H10	110.244
C1	C2	H11	109.943	C2	C1	H7	110.786
C2	C1	H8	111.121	C2	C1	H9	111.308
C2	C3	O4	111.896	C2	C3	H12	110.713
C2	C3	H13	111.678	C3	C2	H10	108.645
C3	C2	H11	107.311	C3	O4	N5	109.442
O4	C3	H12	104.427	O4	C3	H13	109.157
O4	N5	O6	110.043	H7	C1	H8	107.986
H7	C1	H9	107.612	H8	C1	H9	107.876
H10	C2	H11	106.750	H12	C3	H13	108.680

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/6-31G(2df,p)

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: QCISD/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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