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	hartrees
Energy at 0K	-203.874976
Energy at 298.15K	-203.879614
HF Energy	-203.874976
Nuclear repulsion energy	108.647145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3046	7.35
2	A'	3040	2909	39.73
3	A'	2315	2216	472.69
4	A'	1491	1426	20.28
5	A'	1448	1386	2.24
6	A'	1383	1323	116.62
7	A'	1151	1101	11.71
8	A'	958	917	19.10
9	A'	690	660	8.40
10	A'	249	238	6.21
11	A"	3112	2978	22.82
12	A"	1490	1426	6.84
13	A"	1108	1061	0.11
14	A"	606	580	10.35
15	A"	104	100	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	-0.067	-1.557	0.000
N2	0.679	-0.299	0.000
N3	0.000	0.719	0.000
N4	-0.519	1.725	0.000
H5	0.670	-2.359	0.000
H6	-0.696	-1.656	0.893
H7	-0.696	-1.656	-0.893

	C1	N2	N3	N4	H5	H6	H7
C1		1.4622	2.2761	3.3126	1.0896	1.0964	1.0964
N2	1.4622		1.2235	2.3521	2.0596	2.1281	2.1281
N3	2.2761	1.2235		1.1323	3.1495	2.6305	2.6305
N4	3.3126	2.3521	1.1323		4.2534	3.5014	3.5014
H5	1.0896	2.0596	3.1495	4.2534		1.7768	1.7768
H6	1.0964	2.1281	2.6305	3.5014	1.7768		1.7852
H7	1.0964	2.1281	2.6305	3.5014	1.7768	1.7852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	115.590	N2	C1	H5	106.720
N2	C1	H6	111.761	N2	C1	H7	111.761
N2	N3	N4	173.542	H5	C1	H6	108.746
H5	C1	H7	108.746	H6	C1	H7	109.003

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

using model chemistry: PBE1PBE/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	-0.363
2	N	-0.299
3	N	0.438
4	N	-0.280
5	H	0.177
6	H	0.164
7	H	0.164

	x	y	z	Total
	-0.621	-2.144	0.000	2.232
CHELPG
AIM
ESP

	x	y	z
x	3.853	-1.225	0.000
y	-1.225	7.288	0.000
z	0.000	0.000	3.142

<r²>	73.503
(<r²>)^1/2	8.573

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

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

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