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	hartrees
Energy at 0K	-203.900821
Energy at 298.15K	-203.905348
HF Energy	-203.900821
Nuclear repulsion energy	107.008086

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3098	3079	6.98
2	A'	2951	2933	48.03
3	A'	2179	2165	428.23
4	A'	1417	1408	19.34
5	A'	1375	1367	2.53
6	A'	1315	1307	88.54
7	A'	1097	1090	13.14
8	A'	907	902	14.80
9	A'	636	633	9.91
10	A'	238	236	6.16
11	A"	3023	3004	25.07
12	A"	1415	1407	7.91
13	A"	1052	1046	0.16
14	A"	532	529	3.77
15	A"	108	107	0.51

Atom	x (Å)	y (Å)	z (Å)
C1	-0.086	-1.585	0.000
N2	0.669	-0.319	0.000
N3	0.000	0.724	0.000
N4	-0.485	1.776	0.000
H5	0.661	-2.394	0.000
H6	-0.720	-1.680	0.904
H7	-0.720	-1.680	-0.904

	C1	N2	N3	N4	H5	H6	H7
C1		1.4743	2.3111	3.3846	1.1009	1.1081	1.1081
N2	1.4743		1.2399	2.3920	2.0745	2.1448	2.1448
N3	2.3111	1.2399		1.1578	3.1874	2.6680	2.6680
N4	3.3846	2.3920	1.1578		4.3241	3.5803	3.5803
H5	1.1009	2.0745	3.1874	4.3241		1.7980	1.7980
H6	1.1081	2.1448	2.6680	3.5803	1.7980		1.8082
H7	1.1081	2.1448	2.6680	3.5803	1.7980	1.8082

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	116.487	N2	C1	H5	106.428
N2	C1	H6	111.521	N2	C1	H7	111.521
N2	N3	N4	172.057	H5	C1	H6	108.963
H5	C1	H7	108.963	H6	C1	H7	109.348

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

using model chemistry: PBEPBE/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	0.868
2	N	-0.440
3	N	0.723
4	N	-0.629
5	H	-0.269
6	H	-0.126
7	H	-0.126

	x	y	z	Total
	-0.552	-2.379	0.000	2.442
CHELPG
AIM
ESP

	x	y	z
x	4.935	-1.234	0.000
y	-1.234	8.861	0.000
z	0.000	0.000	4.204

<r²>	76.045
(<r²>)^1/2	8.720

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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