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	hartrees
Energy at 0K	-201.416307
Energy at 298.15K	-201.420662
HF Energy	-201.416307
Nuclear repulsion energy	103.866448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3552	3552	2.05
2	A'	3357	3357	0.43
3	A'	2216	2216	76.23
4	A'	1667	1667	7.90
5	A'	1564	1564	14.72
6	A'	1225	1225	62.16
7	A'	1204	1204	5.27
8	A'	949	949	4.58
9	A'	625	625	3.28
10	A'	233	233	3.95
11	A"	3521	3521	0.29
12	A"	1665	1665	6.10
13	A"	1139	1139	0.56
14	A"	451	451	7.26
15	A"	156	156	0.49

Atom	x (Å)	y (Å)	z (Å)
C1	-0.159	-1.585	0.000
N2	0.760	-0.363	0.000
N3	0.000	0.716	0.000
N4	-0.470	1.819	0.000
H5	0.510	-2.456	0.000
H6	-0.795	-1.619	0.899
H7	-0.795	-1.619	-0.899

	C1	N2	N3	N4	H5	H6	H7
C1		1.5287	2.3059	3.4182	1.0980	1.1015	1.1015
N2	1.5287		1.3198	2.5054	2.1075	2.1914	2.1914
N3	2.3059	1.3198		1.1996	3.2122	2.6245	2.6245
N4	3.4182	2.5054	1.1996		4.3859	3.5681	3.5681
H5	1.0980	2.1075	3.2122	4.3859		1.7919	1.7919
H6	1.1015	2.1914	2.6245	3.5681	1.7919		1.7974
H7	1.1015	2.1914	2.6245	3.5681	1.7919	1.7974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	107.870	N2	C1	H5	105.534
N2	C1	H6	111.818	N2	C1	H7	111.818
N2	N3	N4	167.904	H5	C1	H6	109.103
H5	C1	H7	109.103	H6	C1	H7	109.345

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

using model chemistry: M06-2X/STO-3G

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	-0.144
2	N	-0.153
3	N	0.049
4	N	-0.030
5	H	0.100
6	H	0.089
7	H	0.089

	x	y	z	Total
	-1.027	-1.513	0.000	1.829
CHELPG
AIM
ESP

	x	y	z
x	1.873	-0.985	0.000
y	-0.985	5.079	0.000
z	0.000	0.000	1.235

<r²>	76.822
(<r²>)^1/2	8.765

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

using model chemistry: M06-2X/STO-3G

States and conformations

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