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	hartrees
Energy at 0K	-322.814221
Energy at 298.15K
HF Energy	-321.758308
Nuclear repulsion energy	232.690771

Atom	x (Å)	y (Å)	z (Å)
C1	-1.910	2.230	0.000
C2	-1.515	0.745	0.000
C3	0.000	0.570	0.000
O4	0.269	-0.847	0.000
N5	1.690	-1.042	0.000
O6	1.946	-2.198	0.000
H7	-3.008	2.347	0.000
H8	-1.513	2.748	0.895
H9	-1.513	2.748	-0.895
H10	-1.931	0.234	-0.890
H11	-1.931	0.234	0.890
H12	0.451	1.038	0.899
H13	0.451	1.038	-0.899

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5360	2.5301	3.7695	4.8649	5.8715	1.1049	1.1074	1.1074	2.1855	2.1855	2.7928	2.7928
C2	1.5360		1.5256	2.3911	3.6705	4.5439	2.1895	2.1936	2.1936	1.1074	1.1074	2.1816	2.1816
C3	2.5301	1.5256		1.4420	2.3361	3.3840	3.4939	2.7991	2.7991	2.1530	2.1530	1.1089	1.1089
O4	3.7695	2.3911	1.4420		1.4350	2.1542	4.5757	4.1108	4.1108	2.6075	2.6075	2.0957	2.0957
N5	4.8649	3.6705	2.3361	1.4350		1.1839	5.7935	5.0431	5.0431	3.9417	3.9417	2.5830	2.5830
O6	5.8715	4.5439	3.3840	2.1542	1.1839		6.7235	6.1021	6.1021	4.6627	4.6627	3.6765	3.6765
H7	1.1049	2.1895	3.4939	4.5757	5.7935	6.7235		1.7878	1.7878	2.5331	2.5331	3.8061	3.8061
H8	1.1074	2.1936	2.7991	4.1108	5.0431	6.1021	1.7878		1.7898	3.1114	2.5488	2.6044	3.1623
H9	1.1074	2.1936	2.7991	4.1108	5.0431	6.1021	1.7878	1.7898		2.5488	3.1114	3.1623	2.6044
H10	2.1855	1.1074	2.1530	2.6075	3.9417	4.6627	2.5331	3.1114	2.5488		1.7794	3.0854	2.5143
H11	2.1855	1.1074	2.1530	2.6075	3.9417	4.6627	2.5331	2.5488	3.1114	1.7794		2.5143	3.0854
H12	2.7928	2.1816	1.1089	2.0957	2.5830	3.6765	3.8061	2.6044	3.1623	3.0854	2.5143		1.7973
H13	2.7928	2.1816	1.1089	2.0957	2.5830	3.6765	3.8061	3.1623	2.6044	2.5143	3.0854	1.7973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.463	C1	C2	H10	110.493
C1	C2	H11	110.493	C2	C1	H7	110.953
C2	C1	H8	111.129	C2	C1	H9	111.129
C2	C3	O4	107.331	C2	C3	H12	110.817
C2	C3	H13	110.817	C3	C2	H10	108.670
C3	C2	H11	108.670	C3	O4	N5	108.583
O4	C3	H12	109.798	O4	C3	H13	109.798
O4	N5	O6	110.318	H7	C1	H8	107.826
H7	C1	H9	107.826	H8	C1	H9	107.826
H10	C2	H11	106.916	H12	C3	H13	108.278

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

using model chemistry: CCSD(T)/cc-pVDZ

States and conformations

	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: CCSD(T)/cc-pVDZ

States and conformations

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