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	hartrees
Energy at 0K	-169.793692
Energy at 298.15K	-169.797404
HF Energy	-169.793692
Nuclear repulsion energy	70.802979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3024	11.65
2	A'	3043	2911	2.39
3	A'	1730	1655	87.17
4	A'	1454	1391	25.95
5	A'	1372	1313	30.22
6	A'	1164	1114	19.39
7	A'	867	829	23.93
8	A'	583	558	1.74
9	A"	3137	3001	3.32
10	A"	1453	1390	14.55
11	A"	972	930	2.29
12	A"	165	158	1.84

Atom	x (Å)	y (Å)	z (Å)
C1	-0.938	-0.573	0.000
N2	0.000	0.566	0.000
O3	1.149	0.240	0.000
H4	-0.411	-1.528	0.000
H5	-1.576	-0.456	0.880
H6	-1.576	-0.456	-0.880

	C1	N2	O3	H4	H5	H6
C1		1.4750	2.2398	1.0913	1.0929	1.0929
N2	1.4750		1.1943	2.1339	2.0739	2.0739
O3	2.2398	1.1943		2.3582	2.9466	2.9466
H4	1.0913	2.1339	2.3582		1.8110	1.8110
H5	1.0929	2.0739	2.9466	1.8110		1.7602
H6	1.0929	2.0739	2.9466	1.8110	1.7602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.671	N2	C1	H4	111.635
N2	C1	H5	106.785	N2	C1	H6	106.785
H4	C1	H5	112.015	H4	C1	H6	112.015
H5	C1	H6	107.276

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: mPW1PW91/6-311G**

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	-0.240
2	N	0.019
3	O	-0.199
4	H	0.127
5	H	0.146
6	H	0.146

	x	y	z	Total
	-1.990	-1.336	0.000	2.397
CHELPG
AIM
ESP

	x	y	z
x	4.380	0.340	0.000
y	0.340	3.081	0.000
z	0.000	0.000	2.519

<r²>	41.126
(<r²>)^1/2	6.413

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)