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	hartrees
Energy at 0K	-202.935124
Energy at 298.15K	-202.939662
HF Energy	-202.935124
Nuclear repulsion energy	106.140616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3057	9.30
2	A'	3042	2935	33.62
3	A'	2035	1963	288.95
4	A'	1558	1503	15.73
5	A'	1477	1425	15.23
6	A'	1206	1164	104.57
7	A'	1142	1102	6.21
8	A'	820	791	6.84
9	A'	646	624	13.32
10	A'	248	240	7.01
11	A"	3099	2991	29.20
12	A"	1560	1505	9.17
13	A"	1102	1063	0.21
14	A"	519	501	8.18
15	A"	118	114	1.20

Atom	x (Å)	y (Å)	z (Å)
C1	-0.119	-1.602	0.000
N2	0.684	-0.328	0.000
N3	0.000	0.731	0.000
N4	-0.456	1.796	0.000
H5	0.612	-2.410	0.000
H6	-0.746	-1.683	0.895
H7	-0.746	-1.683	-0.895

	C1	N2	N3	N4	H5	H6	H7
C1		1.5057	2.3361	3.4143	1.0895	1.0955	1.0955
N2	1.5057		1.2605	2.4099	2.0829	2.1633	2.1633
N3	2.3361	1.2605		1.1580	3.1998	2.6802	2.6802
N4	3.4143	2.4099	1.1580		4.3388	3.6033	3.6033
H5	1.0895	2.0829	3.1998	4.3388		1.7816	1.7816
H6	1.0955	2.1633	2.6802	3.6033	1.7816		1.7892
H7	1.0955	2.1633	2.6802	3.6033	1.7816	1.7892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	114.950	N2	C1	H5	105.632
N2	C1	H6	111.561	N2	C1	H7	111.561
N2	N3	N4	170.328	H5	C1	H6	109.248
H5	C1	H7	109.248	H6	C1	H7	109.486

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

using model chemistry: B3LYPultrafine/3-21G

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	-0.416
2	N	-0.240
3	N	0.040
4	N	-0.048
5	H	0.234
6	H	0.215
7	H	0.215

	x	y	z	Total
	-0.976	-2.246	0.000	2.449
CHELPG
AIM
ESP

	x	y	z
x	3.061	-1.208	0.000
y	-1.208	6.975	0.000
z	0.000	0.000	2.289

<r²>	76.569
(<r²>)^1/2	8.750

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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