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	hartrees
Energy at 0K	-203.939759
Energy at 298.15K	-203.944296
HF Energy	-203.939759
Nuclear repulsion energy	107.568350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3091	3056	7.55
2	A'	2949	2916	47.94
3	A'	2189	2165	426.32
4	A'	1442	1426	18.73
5	A'	1406	1391	6.64
6	A'	1323	1308	89.60
7	A'	1108	1096	12.59
8	A'	895	885	16.17
9	A'	640	633	10.97
10	A'	239	236	6.93
11	A"	3010	2977	27.89
12	A"	1443	1427	8.68
13	A"	1068	1056	0.04
14	A"	532	526	8.74
15	A"	111	110	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	-0.083	-1.582	0.000
N2	0.662	-0.313	0.000
N3	0.000	0.724	0.000
N4	-0.481	1.767	0.000
H5	0.662	-2.384	0.000
H6	-0.714	-1.686	0.898
H7	-0.714	-1.686	-0.898

	C1	N2	N3	N4	H5	H6	H7
C1		1.4712	2.3079	3.3728	1.0947	1.1023	1.1023
N2	1.4712		1.2308	2.3738	2.0705	2.1406	2.1406
N3	2.3079	1.2308		1.1485	3.1779	2.6691	2.6691
N4	3.3728	2.3738	1.1485		4.3056	3.5753	3.5753
H5	1.0947	2.0705	3.1779	4.3056		1.7853	1.7853
H6	1.1023	2.1406	2.6691	3.5753	1.7853		1.7960
H7	1.1023	2.1406	2.6691	3.5753	1.7853	1.7960

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	117.049	N2	C1	H5	106.672
N2	C1	H6	111.765	N2	C1	H7	111.765
N2	N3	N4	172.230	H5	C1	H6	108.707
H5	C1	H7	108.707	H6	C1	H7	109.114

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

using model chemistry: PBEPBE/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	-0.335
2	N	-0.245
3	N	0.418
4	N	-0.279
5	H	0.162
6	H	0.140
7	H	0.140

	x	y	z	Total
	-0.677	-2.467	0.000	2.558
CHELPG
AIM
ESP

	x	y	z
x	4.243	-1.429	0.000
y	-1.429	8.107	0.000
z	0.000	0.000	3.481

<r²>	75.529
(<r²>)^1/2	8.691

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

using model chemistry: PBEPBE/TZVP

States and conformations

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