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	hartrees
Energy at 0K	-204.144501
Energy at 298.15K	-204.149115
HF Energy	-204.144501
Nuclear repulsion energy	108.173347

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3047	14.89
2	A'	3016	2914	53.04
3	A'	2248	2173	475.88
4	A'	1510	1459	18.05
5	A'	1467	1418	7.85
6	A'	1347	1301	120.03
7	A'	1159	1120	10.21
8	A'	922	891	19.36
9	A'	668	645	10.62
10	A'	249	240	6.45
11	A"	3072	2968	41.40
12	A"	1513	1462	8.51
13	A"	1117	1080	0.22
14	A"	574	555	11.89
15	A"	113	109	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	-0.073	-1.570	0.000
N2	0.676	-0.302	0.000
N3	0.000	0.724	0.000
N4	-0.509	1.739	0.000
H5	0.666	-2.368	0.000
H6	-0.700	-1.670	0.892
H7	-0.700	-1.670	-0.892

	C1	N2	N3	N4	H5	H6	H7
C1		1.4720	2.2950	3.3377	1.0875	1.0950	1.0950
N2	1.4720		1.2288	2.3603	2.0658	2.1347	2.1347
N3	2.2950	1.2288		1.1356	3.1630	2.6485	2.6485
N4	3.3377	2.3603	1.1356		4.2720	3.5287	3.5287
H5	1.0875	2.0658	3.1630	4.2720		1.7745	1.7745
H6	1.0950	2.1347	2.6485	3.5287	1.7745		1.7841
H7	1.0950	2.1347	2.6485	3.5287	1.7745	1.7841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	116.078	N2	C1	H5	106.664
N2	C1	H6	111.688	N2	C1	H7	111.688
N2	N3	N4	173.262	H5	C1	H6	108.793
H5	C1	H7	108.793	H6	C1	H7	109.113

All results from a given calculation for CH₃N₃ (methyl azide)

using model chemistry: B3LYP/6-311G*

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	-0.505
2	N	-0.257
3	N	0.246
4	N	-0.165
5	H	0.238
6	H	0.221
7	H	0.221

	x	y	z	Total
	-0.725	-2.230	0.000	2.345
CHELPG
AIM
ESP

	x	y	z
x	3.780	-1.350	0.000
y	-1.350	7.403	0.000
z	0.000	0.000	2.934

<r²>	74.492
(<r²>)^1/2	8.631

All results from a given calculation for CH3N3 (methyl azide)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for CH₃N₃ (methyl azide)