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	hartrees
Energy at 0K	-203.859868
Energy at 298.15K	-203.864491
HF Energy	-203.859868
Nuclear repulsion energy	108.335200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3053	8.78
2	A'	3059	2915	42.97
3	A'	2328	2218	478.02
4	A'	1520	1449	19.39
5	A'	1476	1406	5.49
6	A'	1394	1329	114.92
7	A'	1163	1108	11.44
8	A'	962	917	19.23
9	A'	679	647	9.14
10	A'	248	237	6.68
11	A"	3128	2981	27.26
12	A"	1522	1451	7.82
13	A"	1123	1070	0.03
14	A"	590	562	13.32
15	A"	104	99	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	-0.070	-1.561	0.000
N2	0.678	-0.304	0.000
N3	0.000	0.719	0.000
N4	-0.513	1.735	0.000
H5	0.668	-2.362	0.000
H6	-0.699	-1.661	0.893
H7	-0.699	-1.661	-0.893

	C1	N2	N3	N4	H5	H6	H7
C1		1.4626	2.2809	3.3254	1.0901	1.0970	1.0970
N2	1.4626		1.2275	2.3618	2.0582	2.1300	2.1300
N3	2.2809	1.2275		1.1384	3.1531	2.6368	2.6368
N4	3.3254	2.3618	1.1384		4.2644	3.5167	3.5167
H5	1.0901	2.0582	3.1531	4.2644		1.7775	1.7775
H6	1.0970	2.1300	2.6368	3.5167	1.7775		1.7862
H7	1.0970	2.1300	2.6368	3.5167	1.7775	1.7862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	115.687	N2	C1	H5	106.562
N2	C1	H6	111.851	N2	C1	H7	111.851
N2	N3	N4	173.279	H5	C1	H6	108.732
H5	C1	H7	108.732	H6	C1	H7	109.002

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

using model chemistry: PBE1PBE/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	-0.386
2	N	-0.355
3	N	0.396
4	N	-0.258
5	H	0.213
6	H	0.195
7	H	0.195

	x	y	z	Total
	-0.747	-2.228	0.000	2.350
CHELPG
AIM
ESP

	x	y	z
x	3.605	-1.342	0.000
y	-1.342	7.121	0.000
z	0.000	0.000	2.796

<r²>	73.952
(<r²>)^1/2	8.600

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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