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	hartrees
Energy at 0K	-244.778484
Energy at 298.15K
HF Energy	-244.778484
Nuclear repulsion energy	123.769314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	3100	1.42
2	A'	3011	2993	0.57
3	A'	1396	1388	20.07
4	A'	1368	1360	101.06
5	A'	1314	1306	20.12
6	A'	1067	1060	1.82
7	A'	896	891	25.67
8	A'	642	638	11.56
9	A'	590	586	3.73
10	A"	3149	3130	0.26
11	A"	1616	1606	215.34
12	A"	1380	1372	29.64
13	A"	1044	1037	5.23
14	A"	463	460	0.29
15	A"	29	28	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.330	0.000
N2	-0.011	0.178	0.000
H3	1.063	-1.640	0.000
H4	-0.498	-1.679	0.919
H5	-0.498	-1.679	-0.919
O6	0.001	0.733	-1.100
O7	0.001	0.733	1.100

	C1	N2	H3	H4	H5	O6	O7
C1		1.5087	1.1063	1.1025	1.1025	2.3386	2.3386
N2	1.5087		2.1118	2.1290	2.1290	1.2322	1.2322
H3	1.1063	2.1118		1.8116	1.8116	2.8233	2.8233
H4	1.1025	2.1290	1.8116		1.8388	3.1854	2.4702
H5	1.1025	2.1290	1.8116	1.8388		2.4702	3.1854
O6	2.3386	1.2322	2.8233	3.1854	2.4702		2.2000
O7	2.3386	1.2322	2.8233	2.4702	3.1854	2.2000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.770	C1	N2	O7	116.770
N2	C1	H3	106.706	N2	C1	H4	108.234
N2	C1	H5	108.234	H3	C1	H4	110.209
H3	C1	H5	110.209	H4	C1	H5	113.011
O6	N2	O7	126.436

All results from a given calculation for CH₃NO₂ (Methane, nitro-)

using model chemistry: PBEPBE/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	0.043
2	N	0.182
3	H	0.088
4	H	0.068
5	H	0.068
6	O	-0.225
7	O	-0.225

	x	y	z	Total
	0.072	-3.151	0.000	3.152
CHELPG
AIM
ESP

	x	y	z
x	2.532	-0.008	0.000
y	-0.008	4.156	0.000
z	0.000	0.000	4.830

<r²>	64.800
(<r²>)^1/2	8.050

All results from a given calculation for CH3NO2 (Methane, nitro-)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for CH₃NO₂ (Methane, nitro-)