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	hartrees
Energy at 0K	-203.918870
Energy at 298.15K	-203.923382
HF Energy	-203.918870
Nuclear repulsion energy	106.945220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	3076	6.93
2	A'	3066	2924	41.45
3	A'	2184	2083	419.35
4	A'	1537	1466	18.93
5	A'	1495	1426	7.69
6	A'	1344	1282	95.19
7	A'	1165	1111	16.57
8	A'	889	848	8.77
9	A'	616	587	15.49
10	A'	246	234	8.30
11	A"	3142	2997	28.46
12	A"	1542	1470	12.16
13	A"	1127	1075	0.00
14	A"	484	461	9.81
15	A"	113	108	1.82

Atom	x (Å)	y (Å)	z (Å)
C1	-1.473	-0.651	0.000
N2	0.000	-0.715	0.000
N3	0.645	0.345	0.000
N4	1.408	1.211	0.000
H5	-1.818	-1.681	0.000
H6	-1.859	-0.148	0.891
H7	-1.859	-0.148	-0.891

	C1	N2	N3	N4	H5	H6	H7
C1		1.4747	2.3412	3.4310	1.0856	1.0934	1.0934
N2	1.4747		1.2409	2.3861	2.0586	2.1380	2.1380
N3	2.3412	1.2409		1.1544	3.1892	2.7035	2.7035
N4	3.4310	2.3861	1.1544		4.3326	3.6491	3.6491
H5	1.0856	2.0586	3.1892	4.3326		1.7731	1.7731
H6	1.0934	2.1380	2.7035	3.6491	1.7731		1.7820
H7	1.0934	2.1380	2.7035	3.6491	1.7731	1.7820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	118.863	N2	C1	H5	106.033
N2	C1	H6	111.855	N2	C1	H7	111.855
N2	N3	N4	169.989	H5	C1	H6	108.917
H5	C1	H7	108.917	H6	C1	H7	109.151

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

using model chemistry: B1B95/6-31G

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	-0.330
2	N	-0.234
3	N	0.100
4	N	-0.115
5	H	0.208
6	H	0.186
7	H	0.186

	x	y	z	Total
	-2.759	-0.263	0.000	2.771
CHELPG
AIM
ESP

	x	y	z
x	5.575	2.471	0.000
y	2.471	5.312	0.000
z	0.000	0.000	2.566

<r²>	76.700
(<r²>)^1/2	8.758

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

using model chemistry: B1B95/6-31G

States and conformations

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