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	hartrees
Energy at 0K	-203.948517
Energy at 298.15K	-203.953088
HF Energy	-203.948517
Nuclear repulsion energy	107.668399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3082	3047	6.96
2	A'	2948	2915	46.14
3	A'	2177	2152	451.20
4	A'	1440	1424	16.67
5	A'	1395	1379	4.71
6	A'	1315	1301	96.27
7	A'	1107	1094	11.75
8	A'	899	889	15.95
9	A'	654	647	9.95
10	A'	241	239	6.36
11	A"	3007	2974	24.49
12	A"	1442	1426	7.88
13	A"	1067	1055	0.19
14	A"	560	554	4.36
15	A"	112	110	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	-0.078	-1.579	0.000
N2	0.668	-0.310	0.000
N3	0.000	0.724	0.000
N4	-0.494	1.759	0.000
H5	0.666	-2.381	0.000
H6	-0.707	-1.677	0.898
H7	-0.707	-1.677	-0.898

	C1	N2	N3	N4	H5	H6	H7
C1		1.4718	2.3044	3.3636	1.0938	1.1009	1.1009
N2	1.4718		1.2310	2.3728	2.0707	2.1370	2.1370
N3	2.3044	1.2310		1.1466	3.1755	2.6595	2.6595
N4	3.3636	2.3728	1.1466		4.2991	3.5577	3.5577
H5	1.0938	2.0707	3.1755	4.2991		1.7856	1.7856
H6	1.1009	2.1370	2.6595	3.5577	1.7856		1.7952
H7	1.1009	2.1370	2.6595	3.5577	1.7856	1.7952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	116.708	N2	C1	H5	106.697
N2	C1	H6	111.518	N2	C1	H7	111.518
N2	N3	N4	172.682	H5	C1	H6	108.890
H5	C1	H7	108.890	H6	C1	H7	109.238

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	-0.492
2	N	-0.611
3	N	1.028
4	N	-0.668
5	H	0.304
6	H	0.220
7	H	0.220

	x	y	z	Total
	-0.527	-2.368	0.000	2.426
CHELPG
AIM
ESP

	x	y	z
x	4.961	-1.215	0.000
y	-1.215	8.739	0.000
z	0.000	0.000	4.225

<r²>	75.327
(<r²>)^1/2	8.679

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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