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	hartrees
Energy at 0K	-323.535109
Energy at 298.15K	-323.543951
Nuclear repulsion energy	244.486762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3157	3024	20.65
2	A	3155	3022	12.56
3	A	3152	3019	34.96
4	A	3147	3014	0.03
5	A	3068	2938	9.16
6	A	3064	2934	10.06
7	A	3062	2932	13.71
8	A	1789	1713	237.82
9	A	1502	1438	5.75
10	A	1487	1424	5.68
11	A	1478	1415	0.17
12	A	1473	1411	0.28
13	A	1408	1349	11.19
14	A	1397	1338	18.44
15	A	1366	1308	27.05
16	A	1358	1301	3.25
17	A	1204	1153	17.84
18	A	1172	1123	25.34
19	A	1165	1115	8.77
20	A	993	951	4.76
21	A	942	902	0.14
22	A	926	886	0.96
23	A	915	877	266.48
24	A	865	828	279.83
25	A	628	602	8.33
26	A	485	464	1.14
27	A	424	406	3.69
28	A	318	304	0.73
29	A	286	274	1.21
30	A	219	209	0.66
31	A	204	195	0.03
32	A	187	179	0.24
33	A	42	40	0.00

Atom	x (Å)	y (Å)	z (Å)
H1	0.534	0.000	-1.359
C2	0.799	0.000	-0.296
H3	2.501	1.304	-0.490
H4	1.770	1.302	1.123
H5	0.970	2.151	-0.210
C6	1.554	1.267	0.053
H7	2.502	-1.303	-0.490
H8	0.971	-2.150	-0.210
H9	1.771	-1.301	1.123
C10	1.555	-1.267	0.053
O11	-0.438	-0.000	0.435
O12	-2.538	-0.000	0.152
N13	-1.523	0.000	-0.435

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0950	2.5153	3.0633	2.4770	2.1543	2.5153	2.4771	3.0634	2.1544	2.0403	3.4229	2.2550
C2	1.0950		2.1529	2.1571	2.1591	1.5161	2.1529	2.1590	2.1571	1.5161	1.4372	3.3669	2.3267
H3	2.5153	2.1529		1.7708	1.7717	1.0920	2.6075	3.7886	3.1502	2.7930	3.3458	5.2444	4.2310
H4	3.0633	2.1571	1.7708		1.7712	1.0923	3.1502	3.7860	2.6032	2.7911	2.6541	4.6042	3.8693
H5	2.4770	2.1591	1.7717	1.7712		1.0911	3.7887	4.3010	3.7860	3.4772	2.6504	4.1305	3.3005
C6	2.1543	1.5161	1.0920	1.0923	1.0911		2.7930	3.4771	2.7911	2.5344	2.3920	4.2851	3.3641
H7	2.5153	2.1529	2.6075	3.1502	3.7887	2.7930		1.7717	1.7708	1.0920	3.3458	5.2446	4.2312
H8	2.4771	2.1590	3.7886	3.7860	4.3010	3.4771	1.7717		1.7712	1.0911	2.6502	4.1310	3.3010
H9	3.0634	2.1571	3.1502	2.6032	3.7860	2.7911	1.7708	1.7712		1.0923	2.6540	4.6044	3.8696
C10	2.1544	1.5161	2.7930	2.7911	3.4772	2.5344	1.0920	1.0911	1.0923		2.3919	4.2854	3.3644
O11	2.0403	1.4372	3.3458	2.6541	2.6504	2.3920	3.3458	2.6502	2.6540	2.3919		2.1191	1.3915
O12	3.4229	3.3669	5.2444	4.6042	4.1305	4.2851	5.2446	4.1310	4.6044	4.2854	2.1191		1.1719
N13	2.2550	2.3267	4.2310	3.8693	3.3005	3.3641	4.2312	3.3010	3.8696	3.3644	1.3915	1.1719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.144	H1	C2	C10	110.148
H1	C2	O11	106.583	C2	C6	H3	110.210
C2	C6	H4	110.530	C2	C6	H5	110.756
C2	C10	H7	110.212	C2	C10	H8	110.755
C2	C10	H9	110.530	C2	O11	N13	110.667
H3	C6	H4	108.333	H3	C6	H5	108.502
H4	C6	H5	108.436	C6	C2	C10	113.399
C6	C2	O11	108.152	H7	C10	H8	108.503
H7	C10	H9	108.332	H8	C10	H9	108.437
C10	C2	O11	108.146	O11	N13	O12	111.223

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

using model chemistry: B1B95/6-31G(2df,p)

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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Number	Element	Mulliken
1	H	0.113
2	C	0.115
3	H	0.133
4	H	0.142
5	H	0.140
6	C	-0.408
7	H	0.133
8	H	0.140
9	H	0.142
10	C	-0.408
11	O	-0.257
12	O	-0.223
13	N	0.238

	x	y	z	Total
	2.614	0.000	-0.647	2.693
CHELPG
AIM
ESP

	x	y	z
x	9.860	-0.000	0.017
y	-0.000	6.485	0.000
z	0.017	0.000	5.956

<r²>	189.508
(<r²>)^1/2	13.766

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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