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	hartrees
Energy at 0K	-37.081983
Energy at 298.15K	-37.086539
HF Energy	-37.081983
Nuclear repulsion energy	57.421089

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3055	20.61
2	A'	3030	2926	57.73
3	A'	2218	2142	447.04
4	A'	1489	1438	16.16
5	A'	1447	1397	12.26
6	A'	1308	1263	121.85
7	A'	1137	1098	8.17
8	A'	910	879	18.00
9	A'	642	620	8.92
10	A'	234	226	6.05
11	A"	3095	2989	50.81
12	A"	1492	1440	6.59
13	A"	1097	1059	0.00
14	A"	556	537	9.72
15	A"	120	116	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	-0.069	-1.580	0.000
N2	0.713	-0.310	0.000
N3	0.000	0.726	0.000
N4	-0.549	1.757	0.000
H5	0.671	-2.392	0.000
H6	-0.702	-1.669	0.902
H7	-0.702	-1.669	-0.902

	C1	N2	N3	N4	H5	H6	H7
C1		1.4915	2.3067	3.3714	1.0985	1.1055	1.1055
N2	1.4915		1.2572	2.4217	2.0825	2.1592	2.1592
N3	2.3067	1.2572		1.1684	3.1890	2.6531	2.6531
N4	3.3714	2.4217	1.1684		4.3246	3.5455	3.5455
H5	1.0985	2.0825	3.1890	4.3246		1.7952	1.7952
H6	1.1055	2.1592	2.6531	3.5455	1.7952		1.8032
H7	1.1055	2.1592	2.6531	3.5455	1.7952	1.8032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	113.843	N2	C1	H5	106.041
N2	C1	H6	111.631	N2	C1	H7	111.631
N2	N3	N4	173.490	H5	C1	H6	109.078
H5	C1	H7	109.078	H6	C1	H7	109.282

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

using model chemistry: B3LYP/CEP-31G*

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	-0.547
2	N	-0.078
3	N	0.229
4	N	-0.207
5	H	0.225
6	H	0.189
7	H	0.189

	x	y	z	Total
	-0.853	-2.385	0.000	2.533
CHELPG
AIM
ESP

	x	y	z
x	3.803	-1.627	0.000
y	-1.627	7.483	0.000
z	0.000	0.000	2.698

<r²>	61.767
(<r²>)^1/2	7.859

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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