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	hartrees
Energy at 0K	-202.918322
Energy at 298.15K	-202.923112
HF Energy	-202.918322
Nuclear repulsion energy	110.028249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3295	2993	20.67
2	A'	3152	2864	55.88
3	A'	2458	2233	781.68
4	A'	1612	1464	17.32
5	A'	1577	1433	11.26
6	A'	1381	1255	316.54
7	A'	1258	1143	12.90
8	A'	1011	919	30.58
9	A'	738	670	7.90
10	A'	276	251	4.94
11	A"	3207	2913	56.96
12	A"	1615	1467	7.13
13	A"	1208	1097	2.03
14	A"	660	599	22.41
15	A"	115	105	1.19

Atom	x (Å)	y (Å)	z (Å)
C1	-0.056	-1.529	0.000
N2	0.707	-0.278	0.000
N3	0.000	0.722	0.000
N4	-0.560	1.663	0.000
H5	0.668	-2.330	0.000
H6	-0.680	-1.623	0.885
H7	-0.680	-1.623	-0.885

	C1	N2	N3	N4	H5	H6	H7
C1		1.4657	2.2516	3.2323	1.0790	1.0871	1.0871
N2	1.4657		1.2237	2.3176	2.0527	2.1249	2.1249
N3	2.2516	1.2237		1.0958	3.1236	2.5965	2.5965
N4	3.2323	2.3176	1.0958		4.1777	3.4055	3.4055
H5	1.0790	2.0527	3.1236	4.1777		1.7604	1.7604
H6	1.0871	2.1249	2.5965	3.4055	1.7604		1.7708
H7	1.0871	2.1249	2.5965	3.4055	1.7604	1.7708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	113.389	N2	C1	H5	106.548
N2	C1	H6	111.830	N2	C1	H7	111.830
N2	N3	N4	175.465	H5	C1	H6	108.726
H5	C1	H7	108.726	H6	C1	H7	109.069

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

using model chemistry: HF/6-311G**

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	-0.081
2	N	-0.436
3	N	0.378
4	N	-0.175
5	H	0.117
6	H	0.099
7	H	0.099

	x	y	z	Total
	-1.128	-1.633	0.000	1.985
CHELPG
AIM
ESP

	x	y	z
x	3.773	-1.441	0.000
y	-1.441	6.878	0.000
z	0.000	0.000	2.826

<r²>	71.947
(<r²>)^1/2	8.482

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

using model chemistry: HF/6-311G**

States and conformations

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