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	hartrees
Energy at 0K	-322.285641
Energy at 298.15K	-322.294170
HF Energy	-321.623856
Nuclear repulsion energy	234.473836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3036	40.37
2	A	3138	3029	25.12
3	A	3131	3023	49.77
4	A	3125	3017	10.88
5	A	3065	2958	15.62
6	A	3027	2922	21.64
7	A	3022	2917	21.67
8	A	1544	1490	14.20
9	A	1535	1482	9.69
10	A	1526	1474	1.68
11	A	1522	1470	2.00
12	A	1462	1412	10.58
13	A	1446	1396	16.02
14	A	1399	1351	7.81
15	A	1391	1343	6.03
16	A	1323	1277	77.67
17	A	1235	1192	28.81
18	A	1181	1140	14.06
19	A	1157	1117	18.36
20	A	974	940	0.18
21	A	961	928	1.11
22	A	930	898	31.55
23	A	851	822	10.55
24	A	717	692	598.08
25	A	550	531	43.35
26	A	455	439	25.40
27	A	410	396	6.48
28	A	311	300	8.81
29	A	269	260	0.86
30	A	210	202	2.29
31	A	194	187	0.18
32	A	160	155	0.56
33	A	23	22	1.14

Atom	x (Å)	y (Å)	z (Å)
H1	-0.594	0.005	1.391
C2	-0.863	0.004	0.318
H3	-2.396	1.563	0.433
H4	-1.637	1.389	-1.187
H5	-0.738	2.187	0.146
C6	-1.445	1.376	-0.099
H7	-2.740	-1.095	0.519
H8	-1.302	-2.143	0.278
H9	-1.982	-1.225	-1.104
C10	-1.780	-1.195	-0.019
O11	0.422	-0.222	-0.453
O12	2.674	-0.069	-0.158
N13	1.592	0.076	0.459

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.1065	2.5679	3.1061	2.5166	2.1969	2.5647	2.5208	3.1086	2.1988	2.1171	3.6176	2.3775
C2	1.1065		2.1901	2.1868	2.1939	1.5482	2.1847	2.1916	2.1868	1.5462	1.5146	3.5696	2.4602
H3	2.5679	2.1901		1.7971	1.7947	1.1057	2.6814	3.8675	3.2101	2.8617	3.4511	5.3595	4.2568
H4	3.1061	2.1868	1.7971		1.7946	1.1039	3.2088	3.8386	2.6378	2.8389	2.7150	4.6658	3.8550
H5	2.5166	2.1939	1.7947	1.7946		1.1039	3.8626	4.3690	3.8406	3.5426	2.7399	4.1024	3.1602
C6	2.1969	1.5482	1.1057	1.1039	1.1039		2.8573	3.5422	2.8390	2.5936	2.4825	4.3661	3.3510
H7	2.5647	2.1847	2.6814	3.2088	3.8626	2.8573		1.7962	1.7961	1.1056	3.4213	5.5523	4.4886
H8	2.5208	2.1916	3.8675	3.8386	4.3690	3.5422	1.7962		1.7933	1.1029	2.6828	4.5056	3.6517
H9	3.1086	2.1868	3.2101	2.6378	3.8406	2.8390	1.7961	1.7933		1.1037	2.6846	4.8895	4.1122
C10	2.1988	1.5462	2.8617	2.8389	3.5426	2.5936	1.1056	1.1029	1.1037		2.4457	4.5961	3.6354
O11	2.1171	1.5146	3.4511	2.7150	2.7399	2.4825	3.4213	2.6828	2.6846	2.4457		2.2767	1.5136
O12	3.6176	3.5696	5.3595	4.6658	4.1024	4.3661	5.5523	4.5056	4.8895	4.5961	2.2767		1.2543
N13	2.3775	2.4602	4.2568	3.8550	3.1602	3.3510	4.4886	3.6517	4.1122	3.6354	1.5136	1.2543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.598	H1	C2	C10	110.882
H1	C2	O11	106.712	C2	C6	H3	110.112
C2	C6	H4	109.957	C2	C6	H5	110.517
C2	C10	H7	109.830	C2	C10	H8	110.529
C2	C10	H9	110.107	C2	O11	N13	108.668
H3	C6	H4	108.840	H3	C6	H5	108.629
H4	C6	H5	108.745	C6	C2	C10	113.892
C6	C2	O11	108.294	H7	C10	H8	108.842
H7	C10	H9	108.776	H8	C10	H9	108.717
C10	C2	O11	106.075	O11	N13	O12	110.329

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

using model chemistry: MP2/SDD

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/SDD

States and conformations

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