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	hartrees
Energy at 0K	-204.035927
Energy at 298.15K	-204.040501
HF Energy	-204.035927
Nuclear repulsion energy	108.430747

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3185	3185	5.77
2	A'	3053	3053	40.69
3	A'	2324	2324	613.80
4	A'	1467	1467	28.39
5	A'	1426	1426	1.11
6	A'	1361	1361	158.52
7	A'	1142	1142	11.22
8	A'	967	967	19.96
9	A'	686	686	7.02
10	A'	242	242	5.40
11	A"	3129	3129	23.35
12	A"	1466	1466	9.18
13	A"	1096	1096	0.45
14	A"	601	601	7.21
15	A"	73	73	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	-0.058	-1.550	0.000
N2	0.705	-0.292	0.000
N3	0.000	0.720	0.000
N4	-0.557	1.705	0.000
H5	0.679	-2.356	0.000
H6	-0.686	-1.636	0.898
H7	-0.686	-1.636	-0.898

	C1	N2	N3	N4	H5	H6	H7
C1		1.4721	2.2709	3.2932	1.0915	1.0985	1.0985
N2	1.4721		1.2330	2.3618	2.0643	2.1322	2.1322
N3	2.2709	1.2330		1.1315	3.1495	2.6121	2.6121
N4	3.2932	2.3618	1.1315		4.2443	3.4612	3.4612
H5	1.0915	2.0643	3.1495	4.2443		1.7848	1.7848
H6	1.0985	2.1322	2.6121	3.4612	1.7848		1.7950
H7	1.0985	2.1322	2.6121	3.4612	1.7848	1.7950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	113.881	N2	C1	H5	106.320
N2	C1	H6	111.256	N2	C1	H7	111.256
N2	N3	N4	174.583	H5	C1	H6	109.174
H5	C1	H7	109.174	H6	C1	H7	109.576

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

using model chemistry: M06-2X/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	0.959
2	N	-0.371
3	N	0.515
4	N	-0.497
5	H	-0.299
6	H	-0.153
7	H	-0.153

	x	y	z	Total
	-0.744	-2.038	0.000	2.170
CHELPG
AIM
ESP

	x	y	z
x	4.819	-1.349	0.000
y	-1.349	8.137	0.000
z	0.000	0.000	3.985

<r²>	73.670
(<r²>)^1/2	8.583

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

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

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