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	hartrees
Energy at 0K	-322.742727
Energy at 298.15K
HF Energy	-321.755353
Nuclear repulsion energy	242.328814

Atom	x (Å)	y (Å)	z (Å)
H1	0.652	0.003	-1.406
C2	0.828	0.003	-0.328
H3	2.192	1.668	-0.338
H4	1.381	1.397	1.215
H5	0.495	2.126	-0.136
C6	1.249	1.387	0.133
H7	2.784	-0.869	-0.429
H8	1.472	-2.053	-0.294
H9	1.963	-1.108	1.122
C10	1.823	-1.078	0.041
O11	-0.418	-0.369	0.318
O12	-2.555	-0.118	0.157
N13	-1.508	0.122	-0.372

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0926	2.5068	3.0574	2.4794	2.1546	2.5020	2.4766	3.0567	2.1528	2.0628	3.5698	2.3983
C2	1.0926		2.1513	2.1514	2.1572	1.5178	2.1438	2.1547	2.1507	1.5151	1.4523	3.4202	2.3401
H3	2.5068	2.1513		1.7727	1.7692	1.0905	2.6069	3.7896	3.1448	2.7961	3.3746	5.0956	4.0098
H4	3.0574	2.1514	1.7727		1.7729	1.0904	3.1314	3.7661	2.5735	2.7744	2.6759	4.3487	3.5345
H5	2.4794	2.1572	1.7692	1.7729		1.0894	3.7812	4.2943	3.7681	3.4729	2.6951	3.7978	2.8431
C6	2.1546	1.5178	1.0905	1.0904	1.0894		2.7863	3.4733	2.7777	2.5327	2.4282	4.0911	3.0752
H7	2.5020	2.1438	2.6069	3.1314	3.7812	2.7863		1.7719	1.7707	1.0898	3.3256	5.4233	4.4055
H8	2.4766	2.1547	3.7896	3.7661	4.2943	3.4733	1.7719		1.7710	1.0890	2.6039	4.4902	3.6902
H9	3.0567	2.1507	3.1448	2.5735	3.7681	2.7777	1.7707	1.7710		1.0898	2.6196	4.7251	3.9743
C10	2.1528	1.5151	2.7961	2.7744	3.4729	2.5327	1.0898	1.0890	1.0898		2.3668	4.4837	3.5650
O11	2.0628	1.4523	3.3746	2.6759	2.6951	2.4282	3.3256	2.6039	2.6196	2.3668		2.1579	1.3804
O12	3.5698	3.4202	5.0956	4.3487	3.7978	4.0911	5.4233	4.4902	4.7251	4.4837	2.1579		1.1970
N13	2.3983	2.3401	4.0098	3.5345	2.8431	3.0752	4.4055	3.6902	3.9743	3.5650	1.3804	1.1970

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.190	H1	C2	C10	110.243
H1	C2	O11	107.466	C2	C6	H3	110.053
C2	C6	H4	110.067	C2	C6	H5	110.584
C2	C10	H7	109.693	C2	C10	H8	110.612
C2	C10	H9	110.241	C2	O11	N13	111.377
H3	C6	H4	108.745	H3	C6	H5	108.501
H4	C6	H5	108.845	C6	C2	C10	113.249
C6	C2	O11	109.662	H7	C10	H8	108.836
H7	C10	H9	108.664	H8	C10	H9	108.752
C10	C2	O11	105.786	O11	N13	O12	113.508

All results from a given calculation for CH₃CH(CH₃)ONO (Isopropyl nitrite)

using model chemistry: MP2/6-31+G**

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 CH3CH(CH3)ONO (Isopropyl nitrite)

using model chemistry: MP2/6-31+G**

States and conformations

All results from a given calculation for CH₃CH(CH₃)ONO (Isopropyl nitrite)