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	hartrees
Energy at 0K	-203.876182
Energy at 298.15K	-203.880802
HF Energy	-203.876182
Nuclear repulsion energy	108.336459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	3067	6.70
2	A'	3034	2918	45.16
3	A'	2326	2237	465.03
4	A'	1468	1411	27.66
5	A'	1431	1376	0.90
6	A'	1388	1334	109.14
7	A'	1139	1096	13.07
8	A'	967	929	20.09
9	A'	680	654	8.75
10	A'	249	240	6.44
11	A"	3111	2991	26.34
12	A"	1465	1408	8.02
13	A"	1091	1049	0.07
14	A"	591	568	12.59
15	A"	101	97	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	-0.070	-1.558	0.000
N2	0.679	-0.303	0.000
N3	0.000	0.719	0.000
N4	-0.514	1.733	0.000
H5	0.670	-2.367	0.000
H6	-0.703	-1.661	0.898
H7	-0.703	-1.661	-0.898

	C1	N2	N3	N4	H5	H6	H7
C1		1.4609	2.2780	3.3216	1.0958	1.1034	1.1034
N2	1.4609		1.2269	2.3604	2.0638	2.1348	2.1348
N3	2.2780	1.2269		1.1376	3.1577	2.6386	2.6386
N4	3.3216	2.3604	1.1376		4.2681	3.5162	3.5162
H5	1.0958	2.0638	3.1577	4.2681		1.7856	1.7856
H6	1.1034	2.1348	2.6386	3.5162	1.7856		1.7955
H7	1.1034	2.1348	2.6386	3.5162	1.7856	1.7955

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	115.612	N2	C1	H5	106.773
N2	C1	H6	111.954	N2	C1	H7	111.954
N2	N3	N4	173.275	H5	C1	H6	108.570
H5	C1	H7	108.570	H6	C1	H7	108.898

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

using model chemistry: PBE1PBE/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	0.012
2	N	-0.307
3	N	0.297
4	N	-0.196
5	H	0.070
6	H	0.061
7	H	0.061

	x	y	z	Total
	-0.673	-2.109	0.000	2.214
CHELPG
AIM
ESP

	x	y	z
x	3.624	-1.291	0.000
y	-1.291	7.246	0.000
z	0.000	0.000	2.828

<r²>	73.876
(<r²>)^1/2	8.595

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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