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	hartrees
Energy at 0K	-202.900216
Energy at 298.15K	-202.905023
HF Energy	-202.900216
Nuclear repulsion energy	109.643695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3303	3008	18.40
2	A'	3160	2877	55.08
3	A'	2451	2232	832.62
4	A'	1590	1448	18.03
5	A'	1551	1412	7.77
6	A'	1373	1250	330.25
7	A'	1246	1134	11.87
8	A'	1012	921	28.97
9	A'	739	673	7.00
10	A'	276	251	4.30
11	A"	3223	2935	44.97
12	A"	1593	1451	7.34
13	A"	1193	1087	1.78
14	A"	673	613	11.63
15	A"	121	110	0.93

Atom	x (Å)	y (Å)	z (Å)
C1	-0.052	-1.531	0.000
N2	0.714	-0.277	0.000
N3	0.000	0.722	0.000
N4	-0.573	1.664	0.000
H5	0.676	-2.334	0.000
H6	-0.677	-1.621	0.890
H7	-0.677	-1.621	-0.890

	C1	N2	N3	N4	H5	H6	H7
C1		1.4690	2.2533	3.2365	1.0842	1.0916	1.0916
N2	1.4690		1.2286	2.3291	2.0570	2.1293	2.1293
N3	2.2533	1.2286		1.1021	3.1300	2.5963	2.5963
N4	3.2365	2.3291	1.1021		4.1883	3.4048	3.4048
H5	1.0842	2.0570	3.1300	4.1883		1.7698	1.7698
H6	1.0916	2.1293	2.5963	3.4048	1.7698		1.7809
H7	1.0916	2.1293	2.5963	3.4048	1.7698	1.7809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	112.993	N2	C1	H5	106.374
N2	C1	H6	111.672	N2	C1	H7	111.672
N2	N3	N4	175.751	H5	C1	H6	108.852
H5	C1	H7	108.852	H6	C1	H7	109.311

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

using model chemistry: HF/aug-cc-pVDZ

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	0.774
2	N	-0.682
3	N	0.483
4	N	-0.345
5	H	-0.164
6	H	-0.033
7	H	-0.033

	x	y	z	Total
	-1.009	-1.615	0.000	1.905
CHELPG
AIM
ESP

	x	y	z
x	4.652	-1.337	0.000
y	-1.337	7.621	0.000
z	0.000	0.000	3.807

<r²>	72.307
(<r²>)^1/2	8.503

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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