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	hartrees
Energy at 0K	-169.724264
Energy at 298.15K	-169.727977
HF Energy	-169.724264
Nuclear repulsion energy	70.631794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3032	10.61
2	A'	3071	2916	1.40
3	A'	1741	1653	71.51
4	A'	1483	1408	21.78
5	A'	1394	1323	22.26
6	A'	1176	1116	15.15
7	A'	876	832	21.32
8	A'	581	552	2.09
9	A"	3163	3002	3.56
10	A"	1479	1404	11.34
11	A"	978	928	1.13
12	A"	171	163	2.22

Atom	x (Å)	y (Å)	z (Å)
C1	-0.941	-0.565	0.000
N2	0.000	0.571	0.000
O3	1.152	0.228	0.000
H4	-0.414	-1.521	0.000
H5	-1.579	-0.452	0.881
H6	-1.579	-0.452	-0.881

	C1	N2	O3	H4	H5	H6
C1		1.4754	2.2389	1.0912	1.0934	1.0934
N2	1.4754		1.2025	2.1322	2.0775	2.0775
O3	2.2389	1.2025		2.3475	2.9494	2.9494
H4	1.0912	2.1322	2.3475		1.8096	1.8096
H5	1.0934	2.0775	2.9494	1.8096		1.7617
H6	1.0934	2.0775	2.9494	1.8096	1.7617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.051	N2	C1	H4	111.472
N2	C1	H5	107.005	N2	C1	H6	107.005
H4	C1	H5	111.864	H4	C1	H6	111.864
H5	C1	H6	107.341

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: B1B95/6-31G*

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	-0.393
2	N	0.062
3	O	-0.259
4	H	0.187
5	H	0.201
6	H	0.201

	x	y	z	Total
	-1.974	-1.328	0.000	2.379
CHELPG
AIM
ESP

	x	y	z
x	4.126	0.296	0.000
y	0.296	2.779	0.000
z	0.000	0.000	2.385

<r²>	41.014
(<r²>)^1/2	6.404

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)