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

	hartrees
Energy at 0K	-322.737541
Energy at 298.15K
HF Energy	-321.747896
Nuclear repulsion energy	235.040444

Atom	x (Å)	y (Å)	z (Å)
C1	-1.977	2.144	0.000
C2	-1.513	0.689	0.000
C3	0.000	0.586	0.000
O4	0.328	-0.813	0.000
N5	1.688	-0.987	0.000
O6	1.967	-2.138	0.000
H7	-3.063	2.201	0.000
H8	-1.614	2.672	0.881
H9	-1.614	2.672	-0.881
H10	-1.899	0.169	-0.876
H11	-1.899	0.169	0.876
H12	0.424	1.063	0.885
H13	0.424	1.063	-0.885

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5268	2.5173	3.7495	4.8204	5.8220	1.0879	1.0896	1.0896	2.1625	2.1625	2.7774	2.7774
C2	1.5268		1.5164	2.3765	3.6133	4.4841	2.1652	2.1721	2.1721	1.0900	1.0900	2.1617	2.1617
C3	2.5173	1.5164		1.4367	2.3072	3.3601	3.4630	2.7813	2.7813	2.1323	2.1323	1.0912	1.0912
O4	3.7495	2.3765	1.4367		1.3706	2.1076	4.5372	4.0862	4.0862	2.5868	2.5868	2.0768	2.0768
N5	4.8204	3.6133	2.3072	1.3706		1.1846	5.7217	5.0072	5.0072	3.8688	3.8688	2.5664	2.5664
O6	5.8220	4.4841	3.3601	2.1076	1.1846		6.6433	6.0617	6.0617	4.5864	4.5864	3.6629	3.6629
H7	1.0879	2.1652	3.4630	4.5372	5.7217	6.6433		1.7604	1.7604	2.5007	2.5007	3.7731	3.7731
H8	1.0896	2.1721	2.7813	4.0862	5.0072	6.0617	1.7604		1.7628	3.0721	2.5195	2.5964	3.1402
H9	1.0896	2.1721	2.7813	4.0862	5.0072	6.0617	1.7604	1.7628		2.5195	3.0721	3.1402	2.5964
H10	2.1625	1.0900	2.1323	2.5868	3.8688	4.5864	2.5007	3.0721	2.5195		1.7527	3.0489	2.4889
H11	2.1625	1.0900	2.1323	2.5868	3.8688	4.5864	2.5007	2.5195	3.0721	1.7527		2.4889	3.0489
H12	2.7774	2.1617	1.0912	2.0768	2.5664	3.6629	3.7731	2.5964	3.1402	3.0489	2.4889		1.7696
H13	2.7774	2.1617	1.0912	2.0768	2.5664	3.6629	3.7731	3.1402	2.5964	2.4889	3.0489	1.7696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.620	C1	C2	H10	110.339
C1	C2	H11	110.339	C2	C1	H7	110.680
C2	C1	H8	111.133	C2	C1	H9	111.133
C2	C3	O4	107.138	C2	C3	H12	110.945
C2	C3	H13	110.945	C3	C2	H10	108.691
C3	C2	H11	108.691	C3	O4	N5	110.518
O4	C3	H12	109.724	O4	C3	H13	109.724
O4	N5	O6	110.938	H7	C1	H8	107.889
H7	C1	H9	107.889	H8	C1	H9	107.979
H10	C2	H11	107.027	H12	C3	H13	108.357

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

using model chemistry: MP3/6-31+G**

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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	hartrees
Energy at 0K	-322.756383
Energy at 298.15K
HF Energy	-321.756020
Nuclear repulsion energy	242.354128

Atom	x (Å)	y (Å)	z (Å)
C1	-2.190	-0.916	0.185
C2	-1.751	0.458	-0.320
C3	-0.402	0.895	0.222
O4	0.577	-0.037	-0.283
N5	1.790	0.210	0.316
O6	2.566	-0.557	-0.146
H7	-3.170	-1.177	-0.212
H8	-2.255	-0.925	1.274
H9	-1.484	-1.686	-0.119
H10	-1.708	0.465	-1.411
H11	-2.477	1.217	-0.025
H12	-0.140	1.897	-0.117
H13	-0.383	0.871	1.312

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5282	2.5453	2.9404	4.1382	4.7810	1.0889	1.0907	1.0880	2.1650	2.1627	3.4942	2.7794
C2	1.5282		1.5182	2.3798	3.6060	4.4380	2.1672	2.1700	2.1699	1.0911	1.0919	2.1702	2.1692
C3	2.5453	1.5182		1.4432	2.2985	3.3250	3.4846	2.8028	2.8201	2.1348	2.1145	1.0898	1.0907
O4	2.9404	2.3798	1.4432		1.3754	2.0608	3.9167	3.3517	2.6448	2.5974	3.3117	2.0696	2.0716
N5	4.1382	3.6060	2.2985	1.3754		1.1852	5.1770	4.3096	3.8088	3.9096	4.3977	2.5994	2.4806
O6	4.7810	4.4380	3.3250	2.0608	1.1852		5.7696	5.0397	4.2049	4.5735	5.3478	3.6533	3.5869
H7	1.0889	2.1672	3.4846	3.9167	5.1770	5.7696		1.7625	1.7633	2.5040	2.4992	4.3176	3.7786
H8	1.0907	2.1700	2.8028	3.3517	4.3096	5.0397	1.7625		1.7648	3.0725	2.5150	3.7917	2.5942
H9	1.0880	2.1699	2.8201	2.6448	3.8088	4.2049	1.7633	1.7648		2.5197	3.0701	3.8277	3.1302
H10	2.1650	1.0911	2.1348	2.5974	3.9096	4.5735	2.5040	3.0725	2.5197		1.7542	2.4871	3.0552
H11	2.1627	1.0919	2.1145	3.3117	4.3977	5.3478	2.4992	2.5150	3.0701	1.7542		2.4363	2.5083
H12	3.4942	2.1702	1.0898	2.0696	2.5994	3.6533	4.3176	3.7917	3.8277	2.4871	2.4363		1.7765
H13	2.7794	2.1692	1.0907	2.0716	2.4806	3.5869	3.7786	2.5942	3.1302	3.0552	2.5083	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.339	C1	C2	H10	110.375
C1	C2	H11	110.151	C2	C1	H7	110.685
C2	C1	H8	110.796	C2	C1	H9	110.952
C2	C3	O4	106.930	C2	C3	H12	111.586
C2	C3	H13	111.452	C3	C2	H10	108.696
C3	C2	H11	107.085	C3	O4	N5	109.248
O4	C3	H12	108.780	O4	C3	H13	108.887
O4	N5	O6	106.944	H7	C1	H8	107.923
H7	C1	H9	108.184	H8	C1	H9	108.188
H10	C2	H11	106.945	H12	C3	H13	109.119

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

using model chemistry: MP3/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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