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	hartrees
Energy at 0K	-37.002791
Energy at 298.15K	-37.007196
HF Energy	-37.002791
Nuclear repulsion energy	56.420056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3084	21.45
2	A'	3029	2934	63.42
3	A'	2023	1959	341.92
4	A'	1495	1448	19.10
5	A'	1455	1409	9.34
6	A'	1237	1198	94.86
7	A'	1130	1094	16.93
8	A'	838	811	6.55
9	A'	580	562	14.50
10	A'	231	224	7.79
11	A"	3113	3014	61.82
12	A"	1499	1452	10.39
13	A"	1092	1058	0.03
14	A"	443	429	5.49
15	A"	117	114	1.75

Atom	x (Å)	y (Å)	z (Å)
C1	-0.139	-1.633	0.000
N2	0.667	-0.356	0.000
N3	0.000	0.739	0.000
N4	-0.413	1.856	0.000
H5	0.601	-2.442	0.000
H6	-0.771	-1.715	0.902
H7	-0.771	-1.715	-0.902

	C1	N2	N3	N4	H5	H6	H7
C1		1.5100	2.3763	3.4997	1.0968	1.1047	1.1047
N2	1.5100		1.2824	2.4617	2.0872	2.1747	2.1747
N3	2.3763	1.2824		1.1908	3.2378	2.7263	2.7263
N4	3.4997	2.4617	1.1908		4.4163	3.7008	3.7008
H5	1.0968	2.0872	3.2378	4.4163		1.7961	1.7961
H6	1.1047	2.1747	2.7263	3.7008	1.7961		1.8048
H7	1.1047	2.1747	2.7263	3.7008	1.7961	1.8048

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	116.400	N2	C1	H5	105.286
N2	C1	H6	111.610	N2	C1	H7	111.610
N2	N3	N4	168.967	H5	C1	H6	109.338
H5	C1	H7	109.338	H6	C1	H7	109.545

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

using model chemistry: B3LYP/CEP-31G

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	-0.509
2	N	-0.016
3	N	0.083
4	N	-0.159
5	H	0.224
6	H	0.188
7	H	0.188

	x	y	z	Total
	-1.203	-2.735	0.000	2.988
CHELPG
AIM
ESP

	x	y	z
x	3.464	-1.481	0.000
y	-1.481	8.055	0.000
z	0.000	0.000	2.486

<r²>	64.495
(<r²>)^1/2	8.031

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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