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	hartrees
Energy at 0K	-313.530394
Energy at 298.15K	-313.537586
HF Energy	-313.530394
Nuclear repulsion energy	230.289400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3608	3556	33.35
2	A	3595	3543	55.13
3	A	3508	3458	30.40
4	A	1635	1611	173.03
5	A	1578	1556	128.52
6	A	1436	1415	25.98
7	A	1346	1327	9.28
8	A	1232	1214	13.42
9	A	1100	1084	10.29
10	A	1065	1050	12.25
11	A	1039	1025	13.42
12	A	968	954	10.36
13	A	922	909	22.23
14	A	730	719	12.14
15	A	710	700	6.98
16	A	693	683	4.99
17	A	607	598	277.60
18	A	457	451	64.50
19	A	377	371	5.12
20	A	292	288	4.65
21	A	276	272	44.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.627	-0.043	0.000
H2	0.001	2.021	-0.057
N3	0.197	1.032	-0.005
N4	1.497	0.579	0.003
N5	1.417	-0.706	0.007
N6	0.119	-1.140	0.011
H7	-2.454	0.743	0.438
H8	-2.423	-0.901	0.069
N9	-1.997	0.005	-0.081

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1576	1.3544	2.2135	2.1492	1.3263	2.0366	1.9914	1.3731
H2	2.1576		1.0095	2.0785	3.0729	3.1632	2.8116	3.7981	2.8379
N3	1.3544	1.0095		1.3764	2.1230	2.1729	2.7037	3.2567	2.4238
N4	2.2135	2.0785	1.3764		1.2873	2.2035	3.9787	4.1907	3.5420
N5	2.1492	3.0729	2.1230	1.2873		1.3694	4.1562	3.8456	3.4886
N6	1.3263	3.1632	2.1729	2.2035	1.3694		3.2165	2.5532	2.4071
H7	2.0366	2.8116	2.7037	3.9787	4.1562	3.2165		1.6852	1.0114
H8	1.9914	3.7981	3.2567	4.1907	3.8456	2.5532	1.6852		1.0123
N9	1.3731	2.8379	2.4238	3.5420	3.4886	2.4071	1.0114	1.0123

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	131.215	C1	N3	N4	108.298
C1	N6	N5	105.726	C1	N9	H7	116.497
C1	N9	H8	112.309	H2	N3	N4	120.404
N3	C1	N6	108.300	N3	C1	N9	125.399
N3	N4	N5	105.638	N4	N5	N6	112.036
N6	C1	N9	126.174	H7	N9	H8	112.753

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

using model chemistry: B97D3/TZVP

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	-0.075
2	H	0.251
3	N	-0.095
4	N	-0.092
5	N	-0.080
6	N	-0.062
7	H	0.227
8	H	0.248
9	N	-0.321

	x	y	z	Total
	-5.146	3.616	0.895	6.352
CHELPG
AIM
ESP

	x	y	z
x	8.966	-0.016	-0.003
y	-0.016	7.210	0.023
z	-0.003	0.023	4.070

<r²>	121.466
(<r²>)^1/2	11.021

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

using model chemistry: B97D3/TZVP

States and conformations

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