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	hartrees
Energy at 0K	-168.917977
Energy at 298.15K	-168.921653
HF Energy	-168.917977
Nuclear repulsion energy	70.614387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3079	3045	8.74
2	A'	2940	2907	1.92
3	A'	1668	1650	78.81
4	A'	1338	1323	26.06
5	A'	1250	1237	47.60
6	A'	1101	1088	18.97
7	A'	857	847	31.84
8	A'	559	553	1.78
9	A"	3052	3019	0.27
10	A"	1336	1321	15.04
11	A"	895	885	0.55
12	A"	183	181	4.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.939	-0.551	0.000
N2	0.000	0.565	0.000
O3	1.155	0.215	0.000
H4	-0.413	-1.530	0.000
H5	-1.596	-0.419	0.887
H6	-1.596	-0.419	-0.887

	C1	N2	O3	H4	H5	H6
C1		1.4582	2.2292	1.1108	1.1119	1.1119
N2	1.4582		1.2063	2.1349	2.0743	2.0743
O3	2.2292	1.2063		2.3460	2.9591	2.9591
H4	1.1108	2.1349	2.3460		1.8492	1.8492
H5	1.1119	2.0743	2.9591	1.8492		1.7737
H6	1.1119	2.0743	2.9591	1.8492	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.230	N2	C1	H4	111.701
N2	C1	H5	106.854	N2	C1	H6	106.854
H4	C1	H5	112.599	H4	C1	H6	112.599
H5	C1	H6	105.796

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: LSDA/cc-pVDZ

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	-0.109
2	N	-0.012
3	O	-0.144
4	H	0.063
5	H	0.101
6	H	0.101

	x	y	z	Total
	-1.985	-1.197	0.000	2.318
CHELPG
AIM
ESP

	x	y	z
x	4.479	0.397	0.000
y	0.397	3.152	0.000
z	0.000	0.000	2.512

<r²>	41.010
(<r²>)^1/2	6.404

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: LSDA/cc-pVDZ

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)