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	hartrees
Energy at 0K	-203.874466
Energy at 298.15K	-203.878997
HF Energy	-203.874466
Nuclear repulsion energy	107.057343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3106	3064	8.48
2	A'	2964	2923	45.40
3	A'	2209	2179	354.24
4	A'	1457	1437	15.82
5	A'	1411	1391	7.48
6	A'	1329	1310	81.72
7	A'	1112	1097	11.65
8	A'	908	896	15.77
9	A'	645	636	9.73
10	A'	240	236	6.61
11	A"	3031	2990	26.58
12	A"	1456	1436	6.63
13	A"	1072	1058	0.01
14	A"	547	539	9.56
15	A"	104	103	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	-0.087	-1.585	0.000
N2	0.668	-0.320	0.000
N3	0.000	0.724	0.000
N4	-0.481	1.778	0.000
H5	0.656	-2.392	0.000
H6	-0.721	-1.686	0.899
H7	-0.721	-1.686	-0.899

	C1	N2	N3	N4	H5	H6	H7
C1		1.4731	2.3101	3.3851	1.0974	1.1045	1.1045
N2	1.4731		1.2392	2.3914	2.0718	2.1459	2.1459
N3	2.3101	1.2392		1.1582	3.1839	2.6716	2.6716
N4	3.3851	2.3914	1.1582		4.3215	3.5868	3.5868
H5	1.0974	2.0718	3.1839	4.3215		1.7895	1.7895
H6	1.1045	2.1459	2.6716	3.5868	1.7895		1.7977
H7	1.1045	2.1459	2.6716	3.5868	1.7895	1.7977

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	116.537	N2	C1	H5	106.493
N2	C1	H6	111.923	N2	C1	H7	111.923
N2	N3	N4	171.913	H5	C1	H6	108.722
H5	C1	H7	108.722	H6	C1	H7	108.942

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

using model chemistry: PBEPBEultrafine/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	-0.236
2	N	-0.332
3	N	0.373
4	N	-0.259
5	H	0.159
6	H	0.147
7	H	0.147

	x	y	z	Total
	-0.646	-2.376	0.000	2.463
CHELPG
AIM
ESP

	x	y	z
x	3.644	-1.259	0.000
y	-1.259	7.513	0.000
z	0.000	0.000	2.885

<r²>	75.624
(<r²>)^1/2	8.696

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

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

States and conformations

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