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	hartrees
Energy at 0K	-204.040380
Energy at 298.15K	-204.045004
HF Energy	-204.040380
Nuclear repulsion energy	108.401194

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3059	7.81
2	A'	3046	2917	45.56
3	A'	2298	2201	561.62
4	A'	1470	1408	25.33
5	A'	1428	1368	1.02
6	A'	1372	1314	127.84
7	A'	1139	1091	13.18
8	A'	956	916	18.32
9	A'	671	643	8.70
10	A'	246	236	5.94
11	A"	3121	2989	25.38
12	A"	1469	1407	8.29
13	A"	1093	1047	0.39
14	A"	580	556	6.04
15	A"	109	105	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	-0.068	-1.560	0.000
N2	0.681	-0.302	0.000
N3	0.000	0.719	0.000
N4	-0.520	1.729	0.000
H5	0.671	-2.361	0.000
H6	-0.696	-1.654	0.895
H7	-0.696	-1.654	-0.895

	C1	N2	N3	N4	H5	H6	H7
C1		1.4640	2.2798	3.3198	1.0905	1.0973	1.0973
N2	1.4640		1.2278	2.3600	2.0591	2.1273	2.1273
N3	2.2798	1.2278		1.1361	3.1526	2.6301	2.6301
N4	3.3198	2.3600	1.1361		4.2603	3.5042	3.5042
H5	1.0905	2.0591	3.1526	4.2603		1.7803	1.7803
H6	1.0973	2.1273	2.6301	3.5042	1.7803		1.7909
H7	1.0973	2.1273	2.6301	3.5042	1.7803	1.7909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	115.484	N2	C1	H5	106.514
N2	C1	H6	111.508	N2	C1	H7	111.508
N2	N3	N4	173.519	H5	C1	H6	108.921
H5	C1	H7	108.921	H6	C1	H7	109.372

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

using model chemistry: B1B95/aug-cc-pVDZ

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	0.908
2	N	-0.471
3	N	0.605
4	N	-0.531
5	H	-0.266
6	H	-0.122
7	H	-0.122

	x	y	z	Total
	-0.648	-2.191	0.000	2.285
CHELPG
AIM
ESP

	x	y	z
x	4.774	-1.286	0.000
y	-1.286	8.300	0.000
z	0.000	0.000	4.003

<r²>	74.058
(<r²>)^1/2	8.606

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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