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	hartrees
Energy at 0K	-203.881598
Energy at 298.15K	-203.886212
HF Energy	-203.881598
Nuclear repulsion energy	108.333272

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	3049	8.75
2	A'	3048	2909	43.46
3	A'	2326	2219	478.62
4	A'	1504	1435	20.04
5	A'	1461	1395	4.06
6	A'	1391	1327	115.08
7	A'	1154	1101	11.86
8	A'	958	914	19.39
9	A'	678	647	9.15
10	A'	248	237	6.66
11	A"	3120	2978	27.20
12	A"	1505	1436	7.47
13	A"	1113	1062	0.03
14	A"	590	563	13.22
15	A"	101	97	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	-0.070	-1.562	0.000
N2	0.677	-0.304	0.000
N3	0.000	0.719	0.000
N4	-0.512	1.736	0.000
H5	0.667	-2.363	0.000
H6	-0.699	-1.663	0.892
H7	-0.699	-1.663	-0.892

	C1	N2	N3	N4	H5	H6	H7
C1		1.4628	2.2821	3.3270	1.0892	1.0962	1.0962
N2	1.4628		1.2272	2.3615	2.0589	2.1302	2.1302
N3	2.2821	1.2272		1.1383	3.1538	2.6388	2.6388
N4	3.3270	2.3615	1.1383		4.2653	3.5195	3.5195
H5	1.0892	2.0589	3.1538	4.2653		1.7755	1.7755
H6	1.0962	2.1302	2.6388	3.5195	1.7755		1.7842
H7	1.0962	2.1302	2.6388	3.5195	1.7755	1.7842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	115.791	N2	C1	H5	106.648
N2	C1	H6	111.901	N2	C1	H7	111.901
N2	N3	N4	173.267	H5	C1	H6	108.668
H5	C1	H7	108.668	H6	C1	H7	108.938

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	-0.247
2	N	-0.367
3	N	0.399
4	N	-0.260
5	H	0.169
6	H	0.153
7	H	0.153

	x	y	z	Total
	-0.742	-2.241	0.000	2.360
CHELPG
AIM
ESP

	x	y	z
x	3.634	-1.335	0.000
y	-1.335	7.183	0.000
z	0.000	0.000	2.830

<r²>	73.983
(<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)