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	hartrees
Energy at 0K	-202.675035
Energy at 298.15K	-202.679573
HF Energy	-202.506110
Nuclear repulsion energy	105.452604

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3197	8.63
2	A'	3075	3075	30.88
3	A'	1952	1952	232.21
4	A'	1580	1580	15.17
5	A'	1492	1492	21.80
6	A'	1195	1195	99.26
7	A'	1144	1144	0.28
8	A'	810	810	5.99
9	A'	636	636	14.47
10	A'	244	244	8.88
11	A"	3138	3138	25.69
12	A"	1580	1580	8.47
13	A"	1121	1121	0.09
14	A"	500	500	5.53
15	A"	137	137	1.28

Atom	x (Å)	y (Å)	z (Å)
C1	-0.135	-1.616	0.000
N2	0.674	-0.342	0.000
N3	0.000	0.731	0.000
N4	-0.426	1.825	0.000
H5	0.594	-2.423	0.000
H6	-0.760	-1.689	0.894
H7	-0.760	-1.689	-0.894

	C1	N2	N3	N4	H5	H6	H7
C1		1.5093	2.3510	3.4533	1.0876	1.0930	1.0930
N2	1.5093		1.2671	2.4302	2.0832	2.1612	2.1612
N3	2.3510	1.2671		1.1740	3.2099	2.6898	2.6898
N4	3.4533	2.4302	1.1740		4.3691	3.6415	3.6415
H5	1.0876	2.0832	3.2099	4.3691		1.7804	1.7804
H6	1.0930	2.1612	2.6898	3.6415	1.7804		1.7873
H7	1.0930	2.1612	2.6898	3.6415	1.7804	1.7873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	115.448	N2	C1	H5	105.522
N2	C1	H6	111.298	N2	C1	H7	111.298
N2	N3	N4	169.151	H5	C1	H6	109.467
H5	C1	H7	109.467	H6	C1	H7	109.692

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

using model chemistry: B2PLYP/3-21G*

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	-0.405
2	N	-0.236
3	N	0.011
4	N	-0.032
5	H	0.233
6	H	0.214
7	H	0.214

	x	y	z	Total
	-0.956	-2.368	0.000	2.554
CHELPG
AIM
ESP

	x	y	z
x	3.039	-1.227	0.000
y	-1.227	7.077	0.000
z	0.000	0.000	2.287

<r²>	77.593
(<r²>)^1/2	8.809

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

using model chemistry: B2PLYP/3-21G*

States and conformations

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