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	hartrees
Energy at 0K	-245.027283
Energy at 298.15K
HF Energy	-245.027283
Nuclear repulsion energy	124.661892

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3081	1.50
2	A'	3075	2983	0.62
3	A'	1450	1406	32.19
4	A'	1431	1388	85.24
5	A'	1376	1335	12.30
6	A'	1115	1082	1.86
7	A'	930	903	18.36
8	A'	665	645	18.90
9	A'	611	592	5.74
10	A"	3210	3114	0.27
11	A"	1675	1625	256.76
12	A"	1432	1389	31.24
13	A"	1091	1058	8.46
14	A"	479	465	0.45
15	A"	15	14	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.325	0.000
N2	-0.011	0.177	0.000
H3	1.056	-1.633	0.000
H4	-0.496	-1.669	0.913
H5	-0.496	-1.669	-0.913
O6	0.001	0.730	-1.089
O7	0.001	0.730	1.089

	C1	N2	H3	H4	H5	O6	O7
C1		1.5013	1.0990	1.0950	1.0950	2.3257	2.3257
N2	1.5013		2.1006	2.1152	2.1152	1.2220	1.2220
H3	1.0990	2.1006		1.8008	1.8008	2.8078	2.8078
H4	1.0950	2.1152	1.8008		1.8262	3.1640	2.4560
H5	1.0950	2.1152	1.8008	1.8262		2.4560	3.1640
O6	2.3257	1.2220	2.8078	3.1640	2.4560		2.1789
O7	2.3257	1.2220	2.8078	2.4560	3.1640	2.1789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.925	C1	N2	O7	116.925
N2	C1	H3	106.745	N2	C1	H4	108.095
N2	C1	H5	108.095	H3	C1	H4	110.329
H3	C1	H5	110.329	H4	C1	H5	112.999
O6	N2	O7	126.124

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

using model chemistry: B3LYPultrafine/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	0.087
2	N	0.212
3	H	0.078
4	H	0.060
5	H	0.060
6	O	-0.249
7	O	-0.249

	x	y	z	Total
	0.061	-3.371	0.000	3.372
CHELPG
AIM
ESP

	x	y	z
x	2.467	-0.009	0.000
y	-0.009	3.931	0.000
z	0.000	0.000	4.759

<r²>	64.147
(<r²>)^1/2	8.009

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

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