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	hartrees
Energy at 0K	-204.175250
Energy at 298.15K	-204.179888
HF Energy	-204.175250
Nuclear repulsion energy	108.444476

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3042	8.80
2	A'	3014	2916	45.14
3	A'	2234	2162	556.08
4	A'	1494	1445	15.68
5	A'	1450	1403	6.77
6	A'	1336	1293	140.08
7	A'	1149	1112	10.56
8	A'	916	886	18.80
9	A'	676	655	10.19
10	A'	250	242	5.99
11	A"	3069	2969	27.19
12	A"	1498	1449	7.65
13	A"	1109	1073	0.56
14	A"	590	571	6.19
15	A"	113	109	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	-0.070	-1.567	0.000
N2	0.676	-0.299	0.000
N3	0.000	0.724	0.000
N4	-0.513	1.731	0.000
H5	0.668	-2.363	0.000
H6	-0.695	-1.663	0.891
H7	-0.695	-1.663	-0.891

	C1	N2	N3	N4	H5	H6	H7
C1		1.4720	2.2922	3.3282	1.0851	1.0922	1.0922
N2	1.4720		1.2258	2.3527	2.0643	2.1297	2.1297
N3	2.2922	1.2258		1.1307	3.1581	2.6409	2.6409
N4	3.3282	2.3527	1.1307		4.2611	3.5141	3.5141
H5	1.0851	2.0643	3.1581	4.2611		1.7719	1.7719
H6	1.0922	2.1297	2.6409	3.5141	1.7719		1.7814
H7	1.0922	2.1297	2.6409	3.5141	1.7719	1.7814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	116.053	N2	C1	H5	106.683
N2	C1	H6	111.454	N2	C1	H7	111.454
N2	N3	N4	173.519	H5	C1	H6	108.941
H5	C1	H7	108.941	H6	C1	H7	109.280

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.530
2	N	-0.690
3	N	1.174
4	N	-0.755
5	H	0.313
6	H	0.244
7	H	0.244

	x	y	z	Total
	-0.631	-2.237	0.000	2.324
CHELPG
AIM
ESP

	x	y	z
x	4.862	-1.255	0.000
y	-1.255	8.383	0.000
z	0.000	0.000	4.090

<r²>	74.351
(<r²>)^1/2	8.623

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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