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	hartrees
Energy at 0K	-168.651086
Energy at 298.15K	-168.654586
HF Energy	-168.651086
Nuclear repulsion energy	67.668565

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3106	3078	8.66
2	A'	2974	2947	0.18
3	A'	1470	1456	15.24
4	A'	1338	1326	4.69
5	A'	1274	1263	54.18
6	A'	1071	1061	22.11
7	A'	695	689	42.03
8	A'	513	509	0.03
9	A"	3061	3033	3.49
10	A"	1463	1450	14.57
11	A"	907	899	0.01
12	A"	131	130	3.21

Atom	x (Å)	y (Å)	z (Å)
C1	-0.992	-0.575	0.000
N2	0.000	0.618	0.000
O3	1.205	0.195	0.000
H4	-0.433	-1.522	0.000
H5	-1.628	-0.457	0.895
H6	-1.628	-0.457	-0.895

	C1	N2	O3	H4	H5	H6
C1		1.5512	2.3284	1.0995	1.1040	1.1040
N2	1.5512		1.2772	2.1829	2.1461	2.1461
O3	2.3284	1.2772		2.3734	3.0417	3.0417
H4	1.0995	2.1829	2.3734		1.8332	1.8332
H5	1.1040	2.1461	3.0417	1.8332		1.7901
H6	1.1040	2.1461	3.0417	1.8332	1.7901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	110.441	N2	C1	H4	109.698
N2	C1	H5	106.639	N2	C1	H6	106.639
H4	C1	H5	112.594	H4	C1	H6	112.594
H5	C1	H6	108.337

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: PBEPBE/3-21G

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	-0.520
2	N	0.041
3	O	-0.238
4	H	0.227
5	H	0.245
6	H	0.245

	x	y	z	Total
	-1.917	-1.307	0.000	2.320
CHELPG
AIM
ESP

	x	y	z
x	4.136	0.328	0.000
y	0.328	2.535	0.000
z	0.000	0.000	2.133

<r²>	43.391
(<r²>)^1/2	6.587

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)