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	hartrees
Energy at 0K	-323.573369
Energy at 298.15K	-323.581946
Nuclear repulsion energy	238.973576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3045	3028	28.34
2	A	3043	3026	17.22
3	A	3039	3022	47.84
4	A	3032	3016	0.33
5	A	2970	2954	15.29
6	A	2966	2949	17.24
7	A	2949	2933	14.21
8	A	1682	1672	277.11
9	A	1472	1464	4.43
10	A	1457	1449	4.21
11	A	1450	1442	0.05
12	A	1444	1436	0.45
13	A	1380	1372	1.34
14	A	1361	1353	5.64
15	A	1325	1318	30.58
16	A	1324	1317	12.25
17	A	1169	1163	9.10
18	A	1116	1110	22.89
19	A	1111	1105	10.32
20	A	920	915	5.83
21	A	919	914	0.27
22	A	906	901	0.16
23	A	854	849	48.64
24	A	725	721	311.47
25	A	550	547	43.90
26	A	443	440	21.43
27	A	412	410	3.79
28	A	305	303	6.53
29	A	267	266	0.84
30	A	206	205	1.48
31	A	196	195	0.02
32	A	181	180	0.08
33	A	55	54	0.04

Atom	x (Å)	y (Å)	z (Å)
H1	0.541	-0.000	-1.361
C2	0.821	0.000	-0.293
H3	2.534	1.328	-0.520
H4	1.828	1.330	1.120
H5	0.993	2.176	-0.212
C6	1.590	1.288	0.045
H7	2.541	-1.319	-0.522
H8	1.004	-2.175	-0.213
H9	1.836	-1.325	1.118
C10	1.597	-1.284	0.044
O11	-0.420	-0.004	0.472
O12	-2.605	-0.001	0.152
N13	-1.588	0.001	-0.454

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.1044	2.5390	3.0951	2.5019	2.1767	2.5384	2.5025	3.0953	2.1767	2.0700	3.4909	2.3141
C2	1.1044		2.1793	2.1856	2.1839	1.5374	2.1792	2.1839	2.1857	1.5374	1.4583	3.4553	2.4148
H3	2.5390	2.1793		1.7852	1.7857	1.1014	2.6467	3.8344	3.1949	2.8317	3.3893	5.3511	4.3313
H4	3.0951	2.1856	1.7852		1.7847	1.1012	3.1968	3.8386	2.6549	2.8359	2.6928	4.7287	3.9888
H5	2.5019	2.1839	1.7857	1.7847		1.1000	3.8345	4.3503	3.8386	3.5212	2.6865	4.2215	3.3839
C6	2.1767	1.5374	1.1014	1.1012	1.1000		2.8323	3.5212	2.8354	2.5720	2.4272	4.3900	3.4647
H7	2.5384	2.1792	2.6467	3.1968	3.8345	2.8323		1.7857	1.7851	1.1014	3.3888	5.3547	4.3354
H8	2.5025	2.1839	3.8344	3.8386	4.3503	3.5212	1.7857		1.7847	1.1000	2.6850	4.2292	3.3932
H9	3.0953	2.1857	3.1949	2.6549	3.8386	2.8354	1.7851	1.7847		1.1012	2.6931	4.7343	3.9947
C10	2.1767	1.5374	2.8317	2.8359	3.5212	2.5720	1.1014	1.1000	1.1012		2.4266	4.3948	3.4703
O11	2.0700	1.4583	3.3893	2.6928	2.6865	2.4272	3.3888	2.6850	2.6931	2.4266		2.2087	1.4909
O12	3.4909	3.4553	5.3511	4.7287	4.2215	4.3900	5.3547	4.2292	4.7343	4.3948	2.2087		1.1839
N13	2.3141	2.4148	4.3313	3.9888	3.3839	3.4647	4.3354	3.3932	3.9947	3.4703	1.4909	1.1839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	109.871	H1	C2	C10	109.877
H1	C2	O11	106.938	C2	C6	H3	110.254
C2	C6	H4	110.766	C2	C6	H5	110.702
C2	C10	H7	110.250	C2	C10	H8	110.701
C2	C10	H9	110.772	C2	O11	N13	109.927
H3	C6	H4	108.282	H3	C6	H5	108.416
H4	C6	H5	108.340	C6	C2	C10	113.535
C6	C2	O11	108.208	H7	C10	H8	108.418
H7	C10	H9	108.279	H8	C10	H9	108.340
C10	C2	O11	108.172	O11	N13	O12	110.803

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

using model chemistry: BLYP/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	0.073
2	C	0.155
3	H	0.105
4	H	0.114
5	H	0.110
6	C	-0.345
7	H	0.105
8	H	0.110
9	H	0.114
10	C	-0.345
11	O	-0.202
12	O	-0.130
13	N	0.135

	x	y	z	Total
	2.110	0.004	-0.636	2.204
CHELPG
AIM
ESP

	x	y	z
x	10.888	-0.002	0.091
y	-0.002	6.725	-0.001
z	0.091	-0.001	6.171

<r²>	197.694
(<r²>)^1/2	14.060

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

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

States and conformations

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