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	hartrees
Energy at 0K	-203.912507
Energy at 298.15K	-203.917088
HF Energy	-203.684519
Nuclear repulsion energy	107.417191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	3058	8.55
2	A'	3068	2922	48.16
3	A'	2190	2086	465.84
4	A'	1520	1447	16.29
5	A'	1471	1401	15.28
6	A'	1330	1266	109.89
7	A'	1159	1104	13.25
8	A'	925	881	17.87
9	A'	650	619	11.22
10	A'	242	230	7.62
11	A"	3140	2991	27.34
12	A"	1520	1448	7.80
13	A"	1123	1069	0.66
14	A"	529	504	5.74
15	A"	121	116	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	-0.080	-1.577	0.000
N2	0.681	-0.314	0.000
N3	0.000	0.721	0.000
N4	-0.504	1.759	0.000
H5	0.655	-2.377	0.000
H6	-0.705	-1.664	0.893
H7	-0.705	-1.664	-0.893

	C1	N2	N3	N4	H5	H6	H7
C1		1.4751	2.2994	3.3631	1.0865	1.0932	1.0932
N2	1.4751		1.2387	2.3879	2.0639	2.1315	2.1315
N3	2.2994	1.2387		1.1543	3.1667	2.6427	2.6427
N4	3.3631	2.3879	1.1543		4.2959	3.5437	3.5437
H5	1.0865	2.0639	3.1667	4.2959		1.7759	1.7759
H6	1.0932	2.1315	2.6427	3.5437	1.7759		1.7855
H7	1.0932	2.1315	2.6427	3.5437	1.7759	1.7855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	115.562	N2	C1	H5	106.367
N2	C1	H6	111.314	N2	C1	H7	111.314
N2	N3	N4	172.549	H5	C1	H6	109.129
H5	C1	H7	109.129	H6	C1	H7	109.502

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

using model chemistry: B2PLYP/6-31+G**

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	-0.367
2	N	-0.581
3	N	0.777
4	N	-0.308
5	H	0.169
6	H	0.155
7	H	0.155

	x	y	z	Total
	-0.773	-2.439	0.000	2.559
CHELPG
AIM
ESP

	x	y	z
x	4.389	-1.561	0.000
y	-1.561	8.076	0.000
z	0.000	0.000	3.498

<r²>	75.463
(<r²>)^1/2	8.687

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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