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	hartrees
Energy at 0K	-204.068446
Energy at 298.15K	-204.073004
HF Energy	-204.068446
Nuclear repulsion energy	108.657181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3041	10.73
2	A'	3032	2900	46.13
3	A'	2300	2199	533.28
4	A'	1494	1429	18.16
5	A'	1461	1397	10.02
6	A'	1376	1316	130.94
7	A'	1160	1110	11.32
8	A'	955	914	20.00
9	A'	678	649	8.93
10	A'	253	242	6.29
11	A"	3099	2964	33.10
12	A"	1502	1436	9.32
13	A"	1113	1065	0.23
14	A"	584	559	13.25
15	A"	64	61	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	-0.069	-1.557	0.000
N2	0.683	-0.298	0.000
N3	0.000	0.720	0.000
N4	-0.520	1.722	0.000
H5	0.667	-2.358	0.000
H6	-0.695	-1.653	0.893
H7	-0.695	-1.653	-0.893

	C1	N2	N3	N4	H5	H6	H7
C1		1.4669	2.2785	3.3099	1.0875	1.0949	1.0949
N2	1.4669		1.2255	2.3504	2.0610	2.1295	2.1295
N3	2.2785	1.2255		1.1286	3.1499	2.6295	2.6295
N4	3.3099	2.3504	1.1286		4.2492	3.4956	3.4956
H5	1.0875	2.0610	3.1499	4.2492		1.7745	1.7745
H6	1.0949	2.1295	2.6295	3.4956	1.7745		1.7854
H7	1.0949	2.1295	2.6295	3.4956	1.7745	1.7854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	115.322	N2	C1	H5	106.633
N2	C1	H6	111.631	N2	C1	H7	111.631
N2	N3	N4	173.594	H5	C1	H6	108.803
H5	C1	H7	108.803	H6	C1	H7	109.237

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

using model chemistry: wB97X-D/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	-0.207
2	N	-0.301
3	N	0.274
4	N	-0.177
5	H	0.146
6	H	0.133
7	H	0.133

	x	y	z	Total
	-0.804	-2.163	0.000	2.308
CHELPG
AIM
ESP

	x	y	z
x	3.820	-1.401	0.000
y	-1.401	7.321	0.000
z	0.000	0.000	2.945

<r²>	73.641
(<r²>)^1/2	8.581

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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