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	hartrees
Energy at 0K	-169.766792
Energy at 298.15K	-169.770504
HF Energy	-169.766792
Nuclear repulsion energy	70.889283

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3038	14.28
2	A'	3052	2925	3.04
3	A'	1734	1662	84.59
4	A'	1474	1413	27.51
5	A'	1386	1329	30.00
6	A'	1174	1125	18.67
7	A'	870	834	22.82
8	A'	588	563	1.74
9	A"	3144	3014	5.42
10	A"	1466	1406	14.26
11	A"	982	942	2.38
12	A"	164	157	1.79

Atom	x (Å)	y (Å)	z (Å)
C1	-0.937	-0.571	0.000
N2	0.000	0.566	0.000
O3	1.147	0.237	0.000
H4	-0.410	-1.524	0.000
H5	-1.574	-0.457	0.879
H6	-1.574	-0.457	-0.879

	C1	N2	O3	H4	H5	H6
C1		1.4731	2.2355	1.0895	1.0912	1.0912
N2	1.4731		1.1936	2.1297	2.0726	2.0726
O3	2.2355	1.1936		2.3506	2.9426	2.9426
H4	1.0895	2.1297	2.3506		1.8071	1.8071
H5	1.0912	2.0726	2.9426	1.8071		1.7579
H6	1.0912	2.0726	2.9426	1.8071	1.7579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.510	N2	C1	H4	111.537
N2	C1	H5	106.907	N2	C1	H6	106.907
H4	C1	H5	111.932	H4	C1	H6	111.932
H5	C1	H6	107.320

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: B1B95/6-311G*

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	-0.563
2	N	0.048
3	O	-0.196
4	H	0.223
5	H	0.245
6	H	0.245

	x	y	z	Total
	-1.983	-1.319	0.000	2.382
CHELPG
AIM
ESP

	x	y	z
x	4.329	0.321	0.000
y	0.321	3.036	0.000
z	0.000	0.000	2.486

<r²>	41.049
(<r²>)^1/2	6.407

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)