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	hartrees
Energy at 0K	-245.030471
Energy at 298.15K	-245.035071
HF Energy	-245.030471
Nuclear repulsion energy	122.461910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3076	6.89
2	A'	3062	2947	14.24
3	A'	1673	1610	189.02
4	A'	1504	1448	5.48
5	A'	1444	1390	3.66
6	A'	1181	1137	0.51
7	A'	985	948	98.86
8	A'	850	818	76.99
9	A'	655	631	133.48
10	A'	337	324	2.18
11	A"	3143	3025	17.62
12	A"	1492	1436	9.87
13	A"	1151	1108	1.25
14	A"	373	359	2.53
15	A"	177	170	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	1.339	0.329	0.000
O2	0.000	0.872	0.000
H3	1.986	1.204	0.000
H4	1.506	-0.280	0.892
H5	1.506	-0.280	-0.892
N6	-1.031	-0.024	0.000
O7	-0.726	-1.179	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4443	1.0884	1.0930	1.0930	2.3957	2.5571
O2	1.4443		2.0135	2.0950	2.0950	1.3659	2.1756
H3	1.0884	2.0135		1.7969	1.7969	3.2573	3.6105
H4	1.0930	2.0950	1.7969		1.7840	2.7009	2.5663
H5	1.0930	2.0950	1.7969	1.7840		2.7009	2.5663
N6	2.3957	1.3659	3.2573	2.7009	2.7009		1.1941
O7	2.5571	2.1756	3.6105	2.5663	2.5663	1.1941

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	116.936	O2	C1	H3	104.430
O2	C1	H4	110.549	O2	C1	H5	110.549
O2	N6	O7	116.224	H3	C1	H4	110.921
H3	C1	H5	110.921	H4	C1	H5	109.398

All results from a given calculation for CH₃ONO (Methyl nitrite)

using model chemistry: TPSSh/6-31+G**

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	C	-0.280
2	O	-0.017
3	H	0.178
4	H	0.177
5	H	0.177
6	N	-0.214
7	O	-0.022

	x	y	z	Total
	2.397	0.112	0.000	2.400
CHELPG
AIM
ESP

	x	y	z
x	5.140	0.822	0.000
y	0.822	4.987	0.000
z	0.000	0.000	3.254

<r²>	66.437
(<r²>)^1/2	8.151

All results from a given calculation for CH3ONO (Methyl nitrite)

using model chemistry: TPSSh/6-31+G**

States and conformations

All results from a given calculation for CH₃ONO (Methyl nitrite)