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	hartrees
Energy at 0K	-203.877804
Energy at 298.15K	-203.882415
HF Energy	-203.877804
Nuclear repulsion energy	108.333220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3046	9.43
2	A'	3057	2908	43.98
3	A'	2326	2212	477.54
4	A'	1520	1446	19.01
5	A'	1476	1403	5.70
6	A'	1393	1325	115.48
7	A'	1162	1105	11.52
8	A'	960	913	19.45
9	A'	679	645	9.30
10	A'	248	236	6.69
11	A"	3126	2973	28.37
12	A"	1523	1448	7.64
13	A"	1123	1068	0.04
14	A"	590	561	13.34
15	A"	102	97	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	-0.070	-1.561	0.000
N2	0.677	-0.304	0.000
N3	0.000	0.719	0.000
N4	-0.513	1.736	0.000
H5	0.669	-2.363	0.000
H6	-0.699	-1.662	0.893
H7	-0.699	-1.662	-0.893

	C1	N2	N3	N4	H5	H6	H7
C1		1.4627	2.2818	3.3266	1.0899	1.0969	1.0969
N2	1.4627		1.2272	2.3615	2.0584	2.1300	2.1300
N3	2.2818	1.2272		1.1383	3.1536	2.6380	2.6380
N4	3.3266	2.3615	1.1383		4.2651	3.5184	3.5184
H5	1.0899	2.0584	3.1536	4.2651		1.7773	1.7773
H6	1.0969	2.1300	2.6380	3.5184	1.7773		1.7858
H7	1.0969	2.1300	2.6380	3.5184	1.7773	1.7858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	115.778	N2	C1	H5	106.582
N2	C1	H6	111.849	N2	C1	H7	111.849
N2	N3	N4	173.280	H5	C1	H6	108.732
H5	C1	H7	108.732	H6	C1	H7	108.987

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

using model chemistry: HSEh1PBE/6-31G*

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	-0.380
2	N	-0.354
3	N	0.397
4	N	-0.260
5	H	0.211
6	H	0.193
7	H	0.193

	x	y	z	Total
	-0.740	-2.234	0.000	2.354
CHELPG
AIM
ESP

	x	y	z
x	3.605	-1.340	0.000
y	-1.340	7.130	0.000
z	0.000	0.000	2.797

<r²>	73.977
(<r²>)^1/2	8.601

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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