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	hartrees
Energy at 0K	-204.053940
Energy at 298.15K
HF Energy	-204.053940
Nuclear repulsion energy	108.779148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3168	5.16
2	A'	3038	3038	37.49
3	A'	2325	2325	566.00
4	A'	1499	1499	22.85
5	A'	1457	1457	2.62
6	A'	1370	1370	156.51
7	A'	1154	1154	10.96
8	A'	962	962	21.39
9	A'	689	689	7.64
10	A'	243	243	5.96
11	A"	3107	3107	24.54
12	A"	1499	1499	9.41
13	A"	1111	1111	0.34
14	A"	599	599	14.31
15	A"	52i	52i	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	-0.059	-1.550	0.000
N2	0.699	-0.290	0.000
N3	0.000	0.720	0.000
N4	-0.548	1.702	0.000
H5	0.673	-2.352	0.000
H6	-0.685	-1.641	0.892
H7	-0.685	-1.641	-0.892

	C1	N2	N3	N4	H5	H6	H7
C1		1.4706	2.2706	3.2888	1.0863	1.0938	1.0938
N2	1.4706		1.2279	2.3502	2.0625	2.1301	2.1301
N3	2.2706	1.2279		1.1250	3.1449	2.6151	2.6151
N4	3.2888	2.3502	1.1250		4.2344	3.4628	3.4628
H5	1.0863	2.0625	3.1449	4.2344		1.7742	1.7742
H6	1.0938	2.1301	2.6151	3.4628	1.7742		1.7843
H7	1.0938	2.1301	2.6151	3.4628	1.7742	1.7843

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	114.288	N2	C1	H5	106.573
N2	C1	H6	111.487	N2	C1	H7	111.487
N2	N3	N4	174.485	H5	C1	H6	108.948
H5	C1	H7	108.948	H6	C1	H7	109.307

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

using model chemistry: M06-2X/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	-0.256
2	N	-0.303
3	N	0.263
4	N	-0.164
5	H	0.161
6	H	0.150
7	H	0.150

	x	y	z	Total
	-0.863	-2.045	0.000	2.220
CHELPG
AIM
ESP

	x	y	z
x	3.855	-1.443	0.000
y	-1.443	7.260	0.000
z	0.000	0.000	2.910

<r²>	73.323
(<r²>)^1/2	8.563

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

using model chemistry: M06-2X/6-311G**

States and conformations

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