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	hartrees
Energy at 0K	-323.668806
Energy at 298.15K	-323.677642
Nuclear repulsion energy	242.804228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3123	3014	24.54
2	A	3121	3012	15.02
3	A	3120	3011	42.48
4	A	3113	3004	0.01
5	A	3045	2939	10.08
6	A	3043	2937	10.40
7	A	3040	2934	14.95
8	A	1754	1693	238.44
9	A	1509	1456	5.20
10	A	1494	1442	4.66
11	A	1486	1434	0.14
12	A	1480	1429	0.42
13	A	1419	1370	6.13
14	A	1403	1354	11.77
15	A	1373	1325	31.48
16	A	1367	1319	6.57
17	A	1208	1165	14.98
18	A	1165	1124	22.63
19	A	1154	1113	10.08
20	A	981	946	5.23
21	A	945	912	0.02
22	A	934	901	0.56
23	A	896	865	145.33
24	A	827	798	383.66
25	A	617	595	13.35
26	A	482	465	3.47
27	A	425	411	3.79
28	A	322	311	1.40
29	A	287	277	1.16
30	A	220	213	0.82
31	A	206	199	0.02
32	A	188	182	0.23
33	A	43	41	0.01

Atom	x (Å)	y (Å)	z (Å)
H1	0.546	0.000	-1.362
C2	0.807	0.000	-0.297
H3	2.516	1.311	-0.491
H4	1.783	1.314	1.125
H5	0.982	2.160	-0.212
C6	1.567	1.275	0.053
H7	2.516	-1.311	-0.491
H8	0.982	-2.160	-0.213
H9	1.783	-1.314	1.125
C10	1.567	-1.275	0.053
O11	-0.437	-0.000	0.438
O12	-2.557	0.000	0.155
N13	-1.543	-0.000	-0.440

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0964	2.5216	3.0730	2.4852	2.1612	2.5219	2.4854	3.0732	2.1614	2.0510	3.4536	2.2830
C2	1.0964		2.1625	2.1686	2.1687	1.5253	2.1626	2.1687	2.1687	1.5253	1.4454	3.3945	2.3543
H3	2.5216	2.1625		1.7744	1.7750	1.0943	2.6224	3.8051	3.1689	2.8082	3.3622	5.2793	4.2656
H4	3.0730	2.1686	1.7744		1.7740	1.0944	3.1687	3.8080	2.6283	2.8109	2.6704	4.6379	3.9040
H5	2.4852	2.1687	1.7750	1.7740		1.0933	3.8052	4.3199	3.8081	3.4948	2.6656	4.1624	3.3307
C6	2.1612	1.5253	1.0943	1.0944	1.0933		2.8083	3.4948	2.8111	2.5506	2.4069	4.3181	3.3973
H7	2.5219	2.1626	2.6224	3.1687	3.8052	2.8083		1.7749	1.7744	1.0943	3.3620	5.2795	4.2655
H8	2.4854	2.1687	3.8051	3.8080	4.3199	3.4948	1.7749		1.7740	1.0933	2.6650	4.1626	3.3304
H9	3.0732	2.1687	3.1689	2.6283	3.8081	2.8111	1.7744	1.7740		1.0945	2.6700	4.6378	3.9038
C10	2.1614	1.5253	2.8082	2.8109	3.4948	2.5506	1.0943	1.0933	1.0945		2.4064	4.3181	3.3971
O11	2.0510	1.4454	3.3622	2.6704	2.6656	2.4069	3.3620	2.6650	2.6700	2.4064		2.1388	1.4119
O12	3.4536	3.3945	5.2793	4.6379	4.1624	4.3181	5.2795	4.1626	4.6378	4.3181	2.1388		1.1757
N13	2.2830	2.3543	4.2656	3.9040	3.3307	3.3973	4.2655	3.3304	3.9038	3.3971	1.4119	1.1757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	109.973	H1	C2	C10	109.988
H1	C2	O11	106.787	C2	C6	H3	110.197
C2	C6	H4	110.669	C2	C6	H5	110.745
C2	C10	H7	110.206	C2	C10	H8	110.746
C2	C10	H9	110.675	C2	O11	N13	110.961
H3	C6	H4	108.326	H3	C6	H5	108.462
H4	C6	H5	108.366	C6	C2	C10	113.465
C6	C2	O11	108.204	H7	C10	H8	108.451
H7	C10	H9	108.326	H8	C10	H9	108.360
C10	C2	O11	108.175	O11	N13	O12	111.167

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

using model chemistry: B3LYP/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	0.097
2	C	0.144
3	H	0.122
4	H	0.130
5	H	0.127
6	C	-0.384
7	H	0.122
8	H	0.127
9	H	0.130
10	C	-0.384
11	O	-0.239
12	O	-0.193
13	N	0.200

	x	y	z	Total
	2.536	0.000	-0.659	2.620
CHELPG
AIM
ESP

	x	y	z
x	10.014	-0.000	0.023
y	-0.000	6.495	0.000
z	0.023	0.000	5.976

<r²>	192.201
(<r²>)^1/2	13.864

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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