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	hartrees
Energy at 0K	-204.165149
Energy at 298.15K	-204.169741
HF Energy	-204.165149
Nuclear repulsion energy	108.332603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3038	9.53
2	A'	3015	2904	46.98
3	A'	2245	2163	531.69
4	A'	1493	1438	17.53
5	A'	1459	1405	8.59
6	A'	1343	1293	133.89
7	A'	1149	1107	11.69
8	A'	911	878	19.12
9	A'	660	636	11.20
10	A'	246	237	6.54
11	A"	3072	2959	31.39
12	A"	1496	1442	8.39
13	A"	1108	1068	0.37
14	A"	552	531	11.86
15	A"	112	107	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	-0.075	-1.570	0.000
N2	0.672	-0.301	0.000
N3	0.000	0.724	0.000
N4	-0.503	1.739	0.000
H5	0.665	-2.366	0.000
H6	-0.700	-1.670	0.892
H7	-0.700	-1.670	-0.892

	C1	N2	N3	N4	H5	H6	H7
C1		1.4722	2.2951	3.3363	1.0862	1.0938	1.0938
N2	1.4722		1.2258	2.3541	2.0643	2.1333	2.1333
N3	2.2951	1.2258		1.1326	3.1601	2.6485	2.6485
N4	3.3363	2.3541	1.1326		4.2671	3.5287	3.5287
H5	1.0862	2.0643	3.1601	4.2671		1.7729	1.7729
H6	1.0938	2.1333	2.6485	3.5287	1.7729		1.7834
H7	1.0938	2.1333	2.6485	3.5287	1.7729	1.7834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	116.273	N2	C1	H5	106.607
N2	C1	H6	111.633	N2	C1	H7	111.633
N2	N3	N4	173.099	H5	C1	H6	108.825
H5	C1	H7	108.825	H6	C1	H7	109.217

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

using model chemistry: B3LYPultrafine/TZVP

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	-0.305
3	N	0.462
4	N	-0.280
5	H	0.155
6	H	0.132
7	H	0.132

	x	y	z	Total
	-0.781	-2.338	0.000	2.465
CHELPG
AIM
ESP

	x	y	z
x	4.207	-1.482	0.000
y	-1.482	7.819	0.000
z	0.000	0.000	3.397

<r²>	74.563
(<r²>)^1/2	8.635

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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