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	hartrees
Energy at 0K	-169.749747
Energy at 298.15K	-169.753434
HF Energy	-169.749747
Nuclear repulsion energy	70.694391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3169	6.94
2	A'	3046	3046	1.34
3	A'	1762	1762	86.32
4	A'	1426	1426	24.37
5	A'	1355	1355	22.97
6	A'	1159	1159	15.86
7	A'	893	893	16.62
8	A'	589	589	3.16
9	A"	3146	3146	1.55
10	A"	1427	1427	13.29
11	A"	963	963	1.88
12	A"	145	145	1.15

Atom	x (Å)	y (Å)	z (Å)
C1	-0.940	-0.572	0.000
N2	0.000	0.568	0.000
O3	1.149	0.236	0.000
H4	-0.401	-1.526	0.000
H5	-1.576	-0.453	0.886
H6	-1.576	-0.453	-0.886

	C1	N2	O3	H4	H5	H6
C1		1.4776	2.2398	1.0960	1.0975	1.0975
N2	1.4776		1.1964	2.1323	2.0770	2.0770
O3	2.2398	1.1964		2.3466	2.9478	2.9478
H4	1.0960	2.1323	2.3466		1.8216	1.8216
H5	1.0975	2.0770	2.9478	1.8216		1.7723
H6	1.0975	2.0770	2.9478	1.8216	1.7723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.365	N2	C1	H4	111.031
N2	C1	H5	106.590	N2	C1	H6	106.590
H4	C1	H5	112.296	H4	C1	H6	112.296
H5	C1	H6	107.695

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: M06-2X/aug-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	0.981
2	N	-0.030
3	O	-0.414
4	H	-0.218
5	H	-0.160
6	H	-0.160

	x	y	z	Total
	-2.020	-1.406	0.000	2.461
CHELPG
AIM
ESP

	x	y	z
x	5.011	0.342	0.000
y	0.342	3.853	0.000
z	0.000	0.000	3.179

<r²>	41.351
(<r²>)^1/2	6.431

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)