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	hartrees
Energy at 0K	-322.827511
Energy at 298.15K
HF Energy	-321.758704
Nuclear repulsion energy	232.865629

Atom	x (Å)	y (Å)	z (Å)
C1	-1.909	2.228	0.000
C2	-1.514	0.745	0.000
C3	0.000	0.569	0.000
O4	0.269	-0.845	0.000
N5	1.690	-1.042	0.000
O6	1.944	-2.197	0.000
H7	-3.007	2.346	0.000
H8	-1.513	2.746	0.894
H9	-1.513	2.746	-0.894
H10	-1.930	0.234	-0.889
H11	-1.930	0.234	0.889
H12	0.450	1.037	0.898
H13	0.450	1.037	-0.898

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5348	2.5291	3.7667	4.8621	5.8679	1.1043	1.1063	1.1063	2.1832	2.1832	2.7910	2.7910
C2	1.5348		1.5243	2.3890	3.6681	4.5407	2.1888	2.1916	2.1916	1.1064	1.1064	2.1793	2.1793
C3	2.5291	1.5243		1.4395	2.3343	3.3814	3.4926	2.7977	2.7977	2.1514	2.1514	1.1078	1.1078
O4	3.7667	2.3890	1.4395		1.4342	2.1531	4.5729	4.1074	4.1074	2.6060	2.6060	2.0932	2.0932
N5	4.8621	3.6681	2.3343	1.4342		1.1834	5.7906	5.0400	5.0400	3.9397	3.9397	2.5813	2.5813
O6	5.8679	4.5407	3.3814	2.1531	1.1834		6.7197	6.0983	6.0983	4.6600	4.6600	3.6742	3.6742
H7	1.1043	2.1888	3.4926	4.5729	5.7906	6.7197		1.7864	1.7864	2.5312	2.5312	3.8039	3.8039
H8	1.1063	2.1916	2.7977	4.1074	5.0400	6.0983	1.7864		1.7878	3.1083	2.5463	2.6028	3.1597
H9	1.1063	2.1916	2.7977	4.1074	5.0400	6.0983	1.7864	1.7878		2.5463	3.1083	3.1597	2.6028
H10	2.1832	1.1064	2.1514	2.6060	3.9397	4.6600	2.5312	3.1083	2.5463		1.7775	3.0826	2.5123
H11	2.1832	1.1064	2.1514	2.6060	3.9397	4.6600	2.5312	2.5463	3.1083	1.7775		2.5123	3.0826
H12	2.7910	2.1793	1.1078	2.0932	2.5813	3.6742	3.8039	2.6028	3.1597	3.0826	2.5123		1.7951
H13	2.7910	2.1793	1.1078	2.0932	2.5813	3.6742	3.8039	3.1597	2.6028	2.5123	3.0826	1.7951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.534	C1	C2	H10	110.449
C1	C2	H11	110.449	C2	C1	H7	111.014
C2	C1	H8	111.119	C2	C1	H9	111.119
C2	C3	O4	107.389	C2	C3	H12	110.785
C2	C3	H13	110.785	C3	C2	H10	108.691
C3	C2	H11	108.691	C3	O4	N5	108.640
O4	C3	H12	109.826	O4	C3	H13	109.826
O4	N5	O6	110.311	H7	C1	H8	107.820
H7	C1	H9	107.820	H8	C1	H9	107.795
H10	C2	H11	106.889	H12	C3	H13	108.229

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

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

States and conformations

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