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	hartrees
Energy at 0K	-244.807742
Energy at 298.15K
HF Energy	-244.572785
Nuclear repulsion energy	124.447060

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3214	3078	1.50
2	A'	3106	2975	1.36
3	A'	1467	1405	11.41
4	A'	1416	1356	73.67
5	A'	1394	1335	19.83
6	A'	1127	1080	1.03
7	A'	932	893	11.56
8	A'	670	641	23.11
9	A'	606	580	5.20
10	A"	3244	3107	0.22
11	A"	1664	1593	192.34
12	A"	1454	1392	30.67
13	A"	1103	1056	7.27
14	A"	480	460	0.40
15	A"	28	26	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.322	0.000
N2	-0.012	0.174	0.000
H3	1.054	-1.631	0.000
H4	-0.497	-1.665	0.912
H5	-0.497	-1.665	-0.912
O6	0.001	0.730	-1.095
O7	0.001	0.730	1.095

	C1	N2	H3	H4	H5	O6	O7
C1		1.4961	1.0976	1.0940	1.0940	2.3255	2.3255
N2	1.4961		2.0969	2.1092	2.1092	1.2276	1.2276
H3	1.0976	2.0969		1.7996	1.7996	2.8075	2.8075
H4	1.0940	2.1092	1.7996		1.8230	3.1636	2.4530
H5	1.0940	2.1092	1.7996	1.8230		2.4530	3.1636
O6	2.3255	1.2276	2.8075	3.1636	2.4530		2.1892
O7	2.3255	1.2276	2.8075	2.4530	3.1636	2.1892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.907	C1	N2	O7	116.907
N2	C1	H3	106.882	N2	C1	H4	108.033
N2	C1	H5	108.033	H3	C1	H4	110.396
H3	C1	H5	110.396	H4	C1	H5	112.862
O6	N2	O7	126.155

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

using model chemistry: B2PLYP/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	0.075
2	N	0.199
3	H	0.083
4	H	0.066
5	H	0.066
6	O	-0.245
7	O	-0.245

	x	y	z	Total
	0.053	-3.340	0.000	3.340
CHELPG
AIM
ESP

	x	y	z
x	2.451	-0.007	0.000
y	-0.007	3.875	0.000
z	0.000	0.000	4.800

<r²>	64.313
(<r²>)^1/2	8.020

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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