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	hartrees
Energy at 0K	-204.181472
Energy at 298.15K	-204.186105
HF Energy	-204.181472
Nuclear repulsion energy	108.180644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3044	11.39
2	A'	3011	2916	46.23
3	A'	2225	2155	471.11
4	A'	1504	1457	12.97
5	A'	1451	1405	9.21
6	A'	1329	1287	125.92
7	A'	1149	1112	11.56
8	A'	913	884	18.57
9	A'	673	652	9.90
10	A'	247	239	6.14
11	A"	3071	2974	32.41
12	A"	1506	1459	5.93
13	A"	1105	1070	0.47
14	A"	587	568	7.99
15	A"	116	112	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	-0.076	-1.570	0.000
N2	0.678	-0.302	0.000
N3	0.000	0.722	0.000
N4	-0.508	1.739	0.000
H5	0.665	-2.365	0.000
H6	-0.701	-1.663	0.892
H7	-0.701	-1.663	-0.892

	C1	N2	N3	N4	H5	H6	H7
C1		1.4744	2.2934	3.3367	1.0866	1.0936	1.0936
N2	1.4744		1.2285	2.3604	2.0623	2.1323	2.1323
N3	2.2934	1.2285		1.1362	3.1578	2.6411	2.6411
N4	3.3367	2.3604	1.1362		4.2678	3.5219	3.5219
H5	1.0866	2.0623	3.1578	4.2678		1.7764	1.7764
H6	1.0936	2.1323	2.6411	3.5219	1.7764		1.7849
H7	1.0936	2.1323	2.6411	3.5219	1.7764	1.7849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	115.796	N2	C1	H5	106.283
N2	C1	H6	111.408	N2	C1	H7	111.408
N2	N3	N4	173.055	H5	C1	H6	109.133
H5	C1	H7	109.133	H6	C1	H7	109.389

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

using model chemistry: TPSSh/cc-pVTZ

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	-0.101
2	N	-0.248
3	N	0.252
4	N	-0.156
5	H	0.098
6	H	0.077
7	H	0.077

	x	y	z	Total
	-0.614	-2.246	0.000	2.328
CHELPG
AIM
ESP

	x	y	z
x	4.185	-1.269	0.000
y	-1.269	7.853	0.000
z	0.000	0.000	3.368

<r²>	74.294
(<r²>)^1/2	8.619

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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