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	hartrees
Energy at 0K	-322.739802
Energy at 298.15K	-322.748634
HF Energy	-321.763381
Nuclear repulsion energy	242.160510

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3196	3044	19.69
2	A	3194	3042	11.98
3	A	3191	3040	33.78
4	A	3186	3035	0.17
5	A	3098	2951	11.49
6	A	3087	2940	10.90
7	A	3085	2938	15.63
8	A	1661	1582	153.42
9	A	1505	1434	6.32
10	A	1490	1419	6.16
11	A	1482	1412	0.12
12	A	1477	1407	0.13
13	A	1413	1346	16.44
14	A	1411	1344	22.98
15	A	1373	1308	31.32
16	A	1364	1299	2.16
17	A	1211	1154	20.65
18	A	1184	1128	7.68
19	A	1176	1120	26.79
20	A	998	951	17.82
21	A	949	904	0.12
22	A	932	888	0.48
23	A	909	866	62.15
24	A	805	767	537.65
25	A	599	570	61.17
26	A	484	461	15.14
27	A	427	406	5.13
28	A	319	304	5.90
29	A	298	284	0.97
30	A	229	218	2.07
31	A	221	210	0.01
32	A	185	176	0.32
33	A	18	17	0.11

Atom	x (Å)	y (Å)	z (Å)
H1	0.531	-0.000	-1.367
C2	0.804	-0.000	-0.296
H3	2.519	1.313	-0.507
H4	1.789	1.302	1.128
H5	0.969	2.161	-0.209
C6	1.567	1.272	0.049
H7	2.519	-1.313	-0.507
H8	0.970	-2.161	-0.209
H9	1.789	-1.302	1.128
C10	1.567	-1.272	0.049
O11	-0.430	-0.000	0.457
O12	-2.565	-0.000	0.149
N13	-1.536	0.000	-0.444

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.1055	2.5334	3.0830	2.4909	2.1672	2.5333	2.4909	3.0829	2.1672	2.0610	3.4470	2.2636
C2	1.1055		2.1701	2.1664	2.1694	1.5230	2.1701	2.1694	2.1664	1.5230	1.4452	3.3987	2.3453
H3	2.5334	2.1701		1.7906	1.7910	1.1028	2.6265	3.8159	3.1697	2.8107	3.3685	5.2917	4.2631
H4	3.0830	2.1664	1.7906		1.7882	1.1027	3.1696	3.8020	2.6043	2.8005	2.6586	4.6489	3.9020
H5	2.4909	2.1694	1.7910	1.7882		1.1015	3.8159	4.3227	3.8020	3.4948	2.6595	4.1586	3.3176
C6	2.1672	1.5230	1.1028	1.1027	1.1015		2.8107	3.4948	2.8006	2.5448	2.4025	4.3248	3.3901
H7	2.5333	2.1701	2.6265	3.1696	3.8159	2.8107		1.7910	1.7906	1.1028	3.3685	5.2919	4.2633
H8	2.4909	2.1694	3.8159	3.8020	4.3227	3.4948	1.7910		1.7882	1.1015	2.6595	4.1590	3.3180
H9	3.0829	2.1664	3.1697	2.6043	3.8020	2.8006	1.7906	1.7882		1.1027	2.6586	4.6491	3.9022
C10	2.1672	1.5230	2.8107	2.8005	3.4948	2.5448	1.1028	1.1015	1.1027		2.4025	4.3250	3.3903
O11	2.0610	1.4452	3.3685	2.6586	2.6595	2.4025	3.3685	2.6595	2.6586	2.4025		2.1578	1.4273
O12	3.4470	3.3987	5.2917	4.6489	4.1586	4.3248	5.2919	4.1590	4.6491	4.3250	2.1578		1.1875
N13	2.2636	2.3453	4.2631	3.9020	3.3176	3.3901	4.2633	3.3180	3.9022	3.3903	1.4273	1.1875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.064	H1	C2	C10	110.061
H1	C2	O11	107.056	C2	C6	H3	110.455
C2	C6	H4	110.165	C2	C6	H5	110.471
C2	C10	H7	110.454	C2	C10	H8	110.471
C2	C10	H9	110.167	C2	O11	N13	109.468
H3	C6	H4	108.564	H3	C6	H5	108.683
H4	C6	H5	108.446	C6	C2	C10	113.327
C6	C2	O11	108.050	H7	C10	H8	108.681
H7	C10	H9	108.565	H8	C10	H9	108.446
C10	C2	O11	108.050	O11	N13	O12	110.888

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

using model chemistry: MP2/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 CH3CH(CH3)ONO (Isopropyl nitrite)

using model chemistry: MP2/cc-pVDZ

States and conformations

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