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	hartrees
Energy at 0K	-202.872535
Energy at 298.15K	-202.877309
HF Energy	-202.872535
Nuclear repulsion energy	109.726298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3316	2993	20.11
2	A'	3175	2866	51.72
3	A'	2474	2233	754.84
4	A'	1624	1466	15.76
5	A'	1588	1433	12.50
6	A'	1388	1252	306.03
7	A'	1261	1138	11.86
8	A'	1014	915	29.12
9	A'	737	665	8.05
10	A'	275	248	5.06
11	A"	3236	2921	51.08
12	A"	1627	1468	5.53
13	A"	1214	1096	1.74
14	A"	669	604	23.53
15	A"	109	98	1.35

Atom	x (Å)	y (Å)	z (Å)
C1	-0.055	-1.532	0.000
N2	0.709	-0.281	0.000
N3	0.000	0.722	0.000
N4	-0.562	1.670	0.000
H5	0.669	-2.332	0.000
H6	-0.679	-1.627	0.884
H7	-0.679	-1.627	-0.884

	C1	N2	N3	N4	H5	H6	H7
C1		1.4658	2.2542	3.2415	1.0790	1.0863	1.0863
N2	1.4658		1.2277	2.3282	2.0513	2.1258	2.1258
N3	2.2542	1.2277		1.1024	3.1259	2.5996	2.5996
N4	3.2415	2.3282	1.1024		4.1867	3.4150	3.4150
H5	1.0790	2.0513	3.1259	4.1867		1.7596	1.7596
H6	1.0863	2.1258	2.5996	3.4150	1.7596		1.7684
H7	1.0863	2.1258	2.5996	3.4150	1.7596	1.7684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	113.334	N2	C1	H5	106.437
N2	C1	H6	111.953	N2	C1	H7	111.953
N2	N3	N4	175.423	H5	C1	H6	108.707
H5	C1	H7	108.707	H6	C1	H7	108.965

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

using model chemistry: HF/6-31G**

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	-0.150
2	N	-0.461
3	N	0.425
4	N	-0.224
5	H	0.154
6	H	0.128
7	H	0.128

	x	y	z	Total
	-1.134	-1.673	0.000	2.021
CHELPG
AIM
ESP

	x	y	z
x	3.639	-1.433	0.000
y	-1.433	6.723	0.000
z	0.000	0.000	2.744

<r²>	72.196
(<r²>)^1/2	8.497

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

using model chemistry: HF/6-31G**

States and conformations

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