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	hartrees
Energy at 0K	-204.026705
Energy at 298.15K	-204.031325
HF Energy	-204.026705
Nuclear repulsion energy	108.455054

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	3071	7.74
2	A'	3040	2922	46.04
3	A'	2324	2234	468.73
4	A'	1470	1413	25.28
5	A'	1432	1377	1.07
6	A'	1385	1331	116.29
7	A'	1140	1096	13.34
8	A'	965	927	20.40
9	A'	678	652	8.72
10	A'	248	239	6.36
11	A"	3115	2995	28.07
12	A"	1468	1411	7.35
13	A"	1091	1049	0.12
14	A"	591	568	12.89
15	A"	102	98	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	-0.069	-1.557	0.000
N2	0.679	-0.303	0.000
N3	0.000	0.718	0.000
N4	-0.515	1.730	0.000
H5	0.669	-2.363	0.000
H6	-0.700	-1.659	0.896
H7	-0.700	-1.659	-0.896

	C1	N2	N3	N4	H5	H6	H7
C1		1.4601	2.2761	3.3174	1.0931	1.1006	1.1006
N2	1.4601		1.2264	2.3583	2.0605	2.1319	2.1319
N3	2.2761	1.2264		1.1358	3.1534	2.6353	2.6353
N4	3.3174	2.3583	1.1358		4.2616	3.5107	3.5107
H5	1.0931	2.0605	3.1534	4.2616		1.7813	1.7813
H6	1.1006	2.1319	2.6353	3.5107	1.7813		1.7912
H7	1.1006	2.1319	2.6353	3.5107	1.7813	1.7912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	115.549	N2	C1	H5	106.728
N2	C1	H6	111.952	N2	C1	H7	111.952
N2	N3	N4	173.361	H5	C1	H6	108.581
H5	C1	H7	108.581	H6	C1	H7	108.923

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

using model chemistry: B1B95/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	0.046
2	N	-0.304
3	N	0.290
4	N	-0.191
5	H	0.059
6	H	0.050
7	H	0.050

	x	y	z	Total
	-0.676	-2.086	0.000	2.193
CHELPG
AIM
ESP

	x	y	z
x	3.612	-1.291	0.000
y	-1.291	7.224	0.000
z	0.000	0.000	2.816

<r²>	73.693
(<r²>)^1/2	8.584

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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