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	hartrees
Energy at 0K	-313.394155
Energy at 298.15K	-313.401399
Nuclear repulsion energy	230.208228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3570	3545	31.48
2	A	3561	3536	52.55
3	A	3475	3451	26.55
4	A	1610	1599	212.50
5	A	1563	1552	54.99
6	A	1438	1429	20.61
7	A	1333	1324	8.76
8	A	1228	1219	11.49
9	A	1102	1094	8.40
10	A	1064	1057	11.19
11	A	1030	1023	14.81
12	A	981	974	4.44
13	A	959	952	20.02
14	A	736	730	28.87
15	A	716	711	0.76
16	A	701	696	4.44
17	A	618	614	240.54
18	A	474	471	62.57
19	A	373	370	4.69
20	A	298	296	4.77
21	A	281	279	40.73

Atom	x (Å)	y (Å)	z (Å)
C1	-0.626	-0.041	-0.001
H2	0.003	2.024	-0.056
N3	0.201	1.031	-0.005
N4	1.496	0.580	0.004
N5	1.415	-0.709	0.008
N6	0.118	-1.140	0.011
H7	-2.452	0.736	0.459
H8	-2.415	-0.906	0.080
N9	-1.999	0.007	-0.085

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1593	1.3537	2.2111	2.1478	1.3280	2.0371	1.9890	1.3766
H2	2.1593		1.0137	2.0780	3.0766	3.1674	2.8202	3.8017	2.8423
N3	1.3537	1.0137		1.3717	2.1218	2.1732	2.7094	3.2563	2.4279
N4	2.2111	2.0780	1.3717		1.2911	2.2042	3.9775	4.1848	3.5431
N5	2.1478	3.0766	2.1218	1.2911		1.3670	4.1531	3.8362	3.4900
N6	1.3280	3.1674	2.1732	2.2042	1.3670		3.2139	2.5452	2.4105
H7	2.0371	2.8202	2.7094	3.9775	4.1531	3.2139		1.6856	1.0159
H8	1.9890	3.8017	3.2563	4.1848	3.8362	2.5452	1.6856		1.0170
N9	1.3766	2.8423	2.4279	3.5431	3.4900	2.4105	1.0159	1.0170

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	131.052	C1	N3	N4	108.441
C1	N6	N5	105.674	C1	N9	H7	115.917
C1	N9	H8	111.518	H2	N3	N4	120.435
N3	C1	N6	108.264	N3	C1	N9	125.552
N3	N4	N5	105.612	N4	N5	N6	112.007
N6	C1	N9	126.053	H7	N9	H8	112.028

All results from a given calculation for CH₃N₅ (5-Aminotetrazole)

using model chemistry: PBEPBE/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	0.157
2	H	0.155
3	N	-0.038
4	N	-0.097
5	N	-0.079
6	N	-0.176
7	H	0.145
8	H	0.164
9	N	-0.231

	x	y	z	Total
	-4.956	3.488	0.867	6.122
CHELPG
AIM
ESP

	x	y	z
x	8.971	-0.002	-0.051
y	-0.002	7.166	0.031
z	-0.051	0.031	3.898

<r²>	121.321
(<r²>)^1/2	11.015

All results from a given calculation for CH3N5 (5-Aminotetrazole)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for CH₃N₅ (5-Aminotetrazole)