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	hartrees
Energy at 0K	-203.944978
Energy at 298.15K	-203.949554
HF Energy	-203.944978
Nuclear repulsion energy	107.666640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3081	3059	8.70
2	A'	2946	2926	47.07
3	A'	2187	2172	406.06
4	A'	1442	1432	15.95
5	A'	1397	1387	5.35
6	A'	1318	1309	92.19
7	A'	1107	1100	11.46
8	A'	901	895	16.90
9	A'	658	653	9.77
10	A'	242	240	6.37
11	A"	3005	2984	27.69
12	A"	1443	1433	7.09
13	A"	1067	1060	0.07
14	A"	566	562	7.35
15	A"	110	109	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	-0.077	-1.578	0.000
N2	0.669	-0.310	0.000
N3	0.000	0.724	0.000
N4	-0.496	1.758	0.000
H5	0.666	-2.381	0.000
H6	-0.708	-1.678	0.897
H7	-0.708	-1.678	-0.897

	C1	N2	N3	N4	H5	H6	H7
C1		1.4713	2.3029	3.3620	1.0940	1.1012	1.1012
N2	1.4713		1.2312	2.3733	2.0709	2.1385	2.1385
N3	2.3029	1.2312		1.1470	3.1751	2.6599	2.6599
N4	3.3620	2.3733	1.1470		4.2987	3.5575	3.5575
H5	1.0940	2.0709	3.1751	4.2987		1.7851	1.7851
H6	1.1012	2.1385	2.6599	3.5575	1.7851		1.7939
H7	1.1012	2.1385	2.6599	3.5575	1.7851	1.7939

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	116.613	N2	C1	H5	106.735
N2	C1	H6	111.656	N2	C1	H7	111.656
N2	N3	N4	172.707	H5	C1	H6	108.810
H5	C1	H7	108.810	H6	C1	H7	109.078

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

using model chemistry: PBEPBEultrafine/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	-0.169
2	N	-0.203
3	N	0.197
4	N	-0.128
5	H	0.114
6	H	0.095
7	H	0.095

	x	y	z	Total
	-0.529	-2.312	0.000	2.372
CHELPG
AIM
ESP

	x	y	z
x	4.240	-1.241	0.000
y	-1.241	8.069	0.000
z	0.000	0.000	3.460

<r²>	75.121
(<r²>)^1/2	8.667

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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