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	hartrees
Energy at 0K	-202.893272
Energy at 298.15K	-202.898072
HF Energy	-202.893272
Nuclear repulsion energy	110.064234

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3296	2985	18.84
2	A'	3159	2861	48.54
3	A'	2465	2232	735.37
4	A'	1614	1462	15.19
5	A'	1575	1427	10.28
6	A'	1379	1249	308.49
7	A'	1257	1138	9.32
8	A'	1011	916	28.90
9	A'	755	684	7.31
10	A'	280	253	4.61
11	A"	3220	2915	45.30
12	A"	1616	1463	5.17
13	A"	1209	1095	1.74
14	A"	697	631	18.06
15	A"	108	98	1.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.054	-1.528	0.000
N2	0.709	-0.275	0.000
N3	0.000	0.721	0.000
N4	-0.565	1.660	0.000
H5	0.671	-2.328	0.000
H6	-0.678	-1.622	0.885
H7	-0.678	-1.622	-0.885

	C1	N2	N3	N4	H5	H6	H7
C1		1.4663	2.2501	3.2285	1.0796	1.0868	1.0868
N2	1.4663		1.2232	2.3168	2.0528	2.1259	2.1259
N3	2.2501	1.2232		1.0953	3.1224	2.5954	2.5954
N4	3.2285	2.3168	1.0953		4.1749	3.4012	3.4012
H5	1.0796	2.0528	3.1224	4.1749		1.7608	1.7608
H6	1.0868	2.1259	2.5954	3.4012	1.7608		1.7695
H7	1.0868	2.1259	2.5954	3.4012	1.7608	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	113.263	N2	C1	H5	106.484
N2	C1	H6	111.885	N2	C1	H7	111.885
N2	N3	N4	175.646	H5	C1	H6	108.737
H5	C1	H7	108.737	H6	C1	H7	108.998

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

using model chemistry: HF/6-31G(2df,p)

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	-0.296
2	N	-0.389
3	N	0.444
4	N	-0.226
5	H	0.170
6	H	0.149
7	H	0.149

	x	y	z	Total
	-0.987	-1.569	0.000	1.853
CHELPG
AIM
ESP

	x	y	z
x	3.830	-1.290	0.000
y	-1.290	6.801	0.000
z	0.000	0.000	3.049

<r²>	71.703
(<r²>)^1/2	8.468

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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