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	hartrees
Energy at 0K	-322.937708
Energy at 298.15K
HF Energy	-321.814557
Nuclear repulsion energy	232.779740

Atom	x (Å)	y (Å)	z (Å)
C1	-1.891	2.244	0.000
C2	-1.511	0.758	0.000
C3	0.000	0.573	0.000
O4	0.259	-0.845	0.000
N5	1.683	-1.058	0.000
O6	1.936	-2.217	0.000
H7	-2.980	2.369	0.000
H8	-1.492	2.751	0.888
H9	-1.492	2.751	-0.888
H10	-1.926	0.257	-0.885
H11	-1.926	0.257	0.885
H12	0.447	1.031	0.894
H13	0.447	1.031	-0.894

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5345	2.5239	3.7644	4.8662	5.8782	1.0959	1.0978	1.0978	2.1753	2.1753	2.7824	2.7824
C2	1.5345		1.5224	2.3882	3.6740	4.5533	2.1802	2.1825	2.1825	1.0978	1.0978	2.1700	2.1700
C3	2.5239	1.5224		1.4422	2.3435	3.3962	3.4793	2.7853	2.7853	2.1432	2.1432	1.0992	1.0992
O4	3.7644	2.3882	1.4422		1.4398	2.1665	4.5632	4.0976	4.0976	2.6027	2.6027	2.0867	2.0867
N5	4.8662	3.6740	2.3435	1.4398		1.1868	5.7866	5.0375	5.0375	3.9420	3.9420	2.5860	2.5860
O6	5.8782	4.5533	3.3962	2.1665	1.1868		6.7230	6.1011	6.1011	4.6716	4.6716	3.6829	3.6829
H7	1.0959	2.1802	3.4793	4.5632	5.7866	6.7230		1.7748	1.7748	2.5200	2.5200	3.7864	3.7864
H8	1.0978	2.1825	2.7853	4.0976	5.0375	6.1011	1.7748		1.7760	3.0903	2.5315	2.5924	3.1458
H9	1.0978	2.1825	2.7853	4.0976	5.0375	6.1011	1.7748	1.7760		2.5315	3.0903	3.1458	2.5924
H10	2.1753	1.0978	2.1432	2.6027	3.9420	4.6716	2.5200	3.0903	2.5315		1.7690	3.0651	2.4964
H11	2.1753	1.0978	2.1432	2.6027	3.9420	4.6716	2.5200	2.5315	3.0903	1.7690		2.4964	3.0651
H12	2.7824	2.1700	1.0992	2.0867	2.5860	3.6829	3.7864	2.5924	3.1458	3.0651	2.4964		1.7881
H13	2.7824	2.1700	1.0992	2.0867	2.5860	3.6829	3.7864	3.1458	2.5924	2.4964	3.0651	1.7881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.304	C1	C2	H10	110.355
C1	C2	H11	110.355	C2	C1	H7	110.859
C2	C1	H8	110.925	C2	C1	H9	110.925
C2	C3	O4	107.298	C2	C3	H12	110.694
C2	C3	H13	110.694	C3	C2	H10	108.680
C3	C2	H11	108.680	C3	O4	N5	108.815
O4	C3	H12	109.648	O4	C3	H13	109.648
O4	N5	O6	110.781	H7	C1	H8	108.012
H7	C1	H9	108.012	H8	C1	H9	107.981
H10	C2	H11	107.359	H12	C3	H13	108.842

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

using model chemistry: MP4/6-311G**

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: MP4/6-311G**

States and conformations

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