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	hartrees
Energy at 0K	-204.078372
Energy at 298.15K	-204.082867
HF Energy	-204.078372
Nuclear repulsion energy	106.455433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3079	3074	9.13
2	A'	2941	2936	49.05
3	A'	2115	2111	419.22
4	A'	1426	1423	13.98
5	A'	1383	1380	7.45
6	A'	1270	1268	100.61
7	A'	1100	1098	11.68
8	A'	869	867	14.30
9	A'	623	622	11.10
10	A'	237	237	5.72
11	A"	3003	2998	28.70
12	A"	1426	1423	6.90
13	A"	1057	1055	0.34
14	A"	515	514	3.57
15	A"	107	107	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	-0.095	-1.597	0.000
N2	0.674	-0.322	0.000
N3	0.000	0.729	0.000
N4	-0.478	1.787	0.000
H5	0.653	-2.404	0.000
H6	-0.727	-1.687	0.904
H7	-0.727	-1.687	-0.904

	C1	N2	N3	N4	H5	H6	H7
C1		1.4891	2.3282	3.4058	1.1002	1.1073	1.1073
N2	1.4891		1.2481	2.4025	2.0829	2.1549	2.1549
N3	2.3282	1.2481		1.1608	3.2008	2.6802	2.6802
N4	3.4058	2.4025	1.1608		4.3412	3.5983	3.5983
H5	1.1002	2.0829	3.2008	4.3412		1.7992	1.7992
H6	1.1073	2.1549	2.6802	3.5983	1.7992		1.8089
H7	1.1073	2.1549	2.6802	3.5983	1.7992	1.8089

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	116.278	N2	C1	H5	106.138
N2	C1	H6	111.349	N2	C1	H7	111.349
N2	N3	N4	171.643	H5	C1	H6	109.188
H5	C1	H7	109.188	H6	C1	H7	109.540

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

using model chemistry: BLYP/aug-cc-pVDZ

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	1.181
2	N	-0.356
3	N	0.669
4	N	-0.614
5	H	-0.391
6	H	-0.245
7	H	-0.245

	x	y	z	Total
	-0.594	-2.387	0.000	2.460
CHELPG
AIM
ESP

	x	y	z
x	4.988	-1.247	0.000
y	-1.247	9.012	0.000
z	0.000	0.000	4.240

<r²>	76.848
(<r²>)^1/2	8.766

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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