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	hartrees
Energy at 0K	-203.924626
Energy at 298.15K	-203.929263
HF Energy	-203.924626
Nuclear repulsion energy	108.705174

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3053	12.69
2	A'	3035	2913	52.27
3	A'	2311	2217	508.42
4	A'	1510	1449	23.56
5	A'	1468	1408	4.03
6	A'	1390	1334	116.13
7	A'	1162	1115	11.22
8	A'	957	918	20.21
9	A'	681	654	9.68
10	A'	250	240	6.77
11	A"	3099	2974	37.81
12	A"	1512	1451	9.62
13	A"	1120	1075	0.10
14	A"	589	566	12.41
15	A"	110	105	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	-0.068	-1.559	0.000
N2	0.673	-0.300	0.000
N3	0.000	0.720	0.000
N4	-0.512	1.728	0.000
H5	0.669	-2.359	0.000
H6	-0.695	-1.661	0.892
H7	-0.695	-1.661	-0.892

	C1	N2	N3	N4	H5	H6	H7
C1		1.4604	2.2793	3.3170	1.0876	1.0952	1.0952
N2	1.4604		1.2221	2.3497	2.0585	2.1261	2.1261
N3	2.2793	1.2221		1.1314	3.1502	2.6356	2.6356
N4	3.3170	2.3497	1.1314		4.2545	3.5096	3.5096
H5	1.0876	2.0585	3.1502	4.2545		1.7730	1.7730
H6	1.0952	2.1261	2.6356	3.5096	1.7730		1.7832
H7	1.0952	2.1261	2.6356	3.5096	1.7730	1.7832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	116.073	N2	C1	H5	106.868
N2	C1	H6	111.802	N2	C1	H7	111.802
N2	N3	N4	173.482	H5	C1	H6	108.629
H5	C1	H7	108.629	H6	C1	H7	108.999

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

using model chemistry: HSEh1PBE/6-311G*

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	-0.548
2	N	-0.276
3	N	0.279
4	N	-0.180
5	H	0.252
6	H	0.237
7	H	0.237

	x	y	z	Total
	-0.733	-2.214	0.000	2.332
CHELPG
AIM
ESP

	x	y	z
x	3.770	-1.359	0.000
y	-1.359	7.314	0.000
z	0.000	0.000	2.920

<r²>	73.779
(<r²>)^1/2	8.589

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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