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	hartrees
Energy at 0K	-204.020639
Energy at 298.15K	-204.025149
HF Energy	-204.020639
Nuclear repulsion energy	108.302115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3200	10.37
2	A'	3050	3050	42.82
3	A'	2311	2311	497.89
4	A'	1506	1506	15.17
5	A'	1471	1471	11.90
6	A'	1379	1379	125.79
7	A'	1164	1164	10.92
8	A'	961	961	19.38
9	A'	678	678	8.56
10	A'	252	252	6.32
11	A"	3123	3123	29.16
12	A"	1515	1515	7.70
13	A"	1119	1119	0.12
14	A"	586	586	14.54
15	A"	43	43	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	-0.069	-1.558	0.000
N2	0.688	-0.301	0.000
N3	0.000	0.720	0.000
N4	-0.525	1.727	0.000
H5	0.666	-2.362	0.000
H6	-0.697	-1.655	0.893
H7	-0.697	-1.655	-0.893

	C1	N2	N3	N4	H5	H6	H7
C1		1.4681	2.2793	3.3171	1.0887	1.0956	1.0956
N2	1.4681		1.2311	2.3633	2.0607	2.1329	2.1329
N3	2.2793	1.2311		1.1360	3.1523	2.6307	2.6307
N4	3.3171	2.3633	1.1360		4.2585	3.5020	3.5020
H5	1.0887	2.0607	3.1523	4.2585		1.7760	1.7760
H6	1.0956	2.1329	2.6307	3.5020	1.7760		1.7851
H7	1.0956	2.1329	2.6307	3.5020	1.7760	1.7851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	114.939	N2	C1	H5	106.463
N2	C1	H6	111.780	N2	C1	H7	111.780
N2	N3	N4	173.522	H5	C1	H6	108.799
H5	C1	H7	108.799	H6	C1	H7	109.112

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

using model chemistry: wB97X-D/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	-0.231
2	N	-0.380
3	N	0.420
4	N	-0.271
5	H	0.166
6	H	0.148
7	H	0.148

	x	y	z	Total
	-0.804	-2.193	0.000	2.335
CHELPG
AIM
ESP

	x	y	z
x	3.662	-1.385	0.000
y	-1.385	7.120	0.000
z	0.000	0.000	2.829

<r²>	73.815
(<r²>)^1/2	8.592

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

using model chemistry: wB97X-D/6-31G**

States and conformations

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