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	hartrees
Energy at 0K	-311.803247
Energy at 298.15K	-311.810888
Nuclear repulsion energy	234.875399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3934	3551	127.98
2	A	3916	3534	51.64
3	A	3804	3434	48.13
4	A	1837	1658	333.98
5	A	1768	1596	28.04
6	A	1684	1520	54.82
7	A	1630	1471	29.29
8	A	1482	1338	2.74
9	A	1270	1146	14.59
10	A	1219	1100	18.52
11	A	1182	1067	6.57
12	A	1156	1043	35.41
13	A	1121	1012	3.28
14	A	850	767	62.73
15	A	797	720	2.54
16	A	793	716	3.07
17	A	690	623	296.09
18	A	553	499	106.24
19	A	424	382	9.48
20	A	341	308	8.27
21	A	267	241	54.64

Atom	x (Å)	y (Å)	z (Å)
C1	-0.609	-0.048	-0.009
H2	0.000	1.980	-0.081
N3	0.198	1.011	-0.005
N4	1.464	0.561	0.005
N5	1.396	-0.681	0.011
N6	0.123	-1.116	0.010
H7	-2.407	0.713	0.479
H8	-2.395	-0.887	0.037
N9	-1.973	0.009	-0.076

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1193	1.3319	2.1612	2.1026	1.2944	2.0120	1.9737	1.3665
H2	2.1193		0.9922	2.0410	3.0066	3.0995	2.7770	3.7381	2.7894
N3	1.3319	0.9922		1.3437	2.0731	2.1279	2.6662	3.2141	2.3924
N4	2.1612	2.0410	1.3437		1.2441	2.1470	3.9027	4.1224	3.4822
N5	2.1026	3.0066	2.0731	1.2441		1.3448	4.0768	3.7967	3.4396
N6	1.2944	3.0995	2.1279	2.1470	1.3448		3.1564	2.5287	2.3797
H7	2.0120	2.7770	2.6662	3.9027	4.0768	3.1564		1.6599	0.9960
H8	1.9737	3.7381	3.2141	4.1224	3.7967	2.5287	1.6599		0.9965
N9	1.3665	2.7894	2.3924	3.4822	3.4396	2.3797	0.9960	0.9965

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	130.969	C1	N3	N4	107.749
C1	N6	N5	105.611	C1	N9	H7	115.901
C1	N9	H8	112.344	H2	N3	N4	121.062
N3	C1	N6	108.226	N3	C1	N9	124.896
N3	N4	N5	106.413	N4	N5	N6	111.997
N6	C1	N9	126.829	H7	N9	H8	112.834

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

using model chemistry: HF/6-31G**

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	CHELPG
1	C	0.872	0.839
2	H	0.343	0.272
3	N	-0.540	-0.087
4	N	-0.034	-0.283
5	N	-0.057	-0.014
6	N	-0.462	-0.528
7	H	0.305	0.378
8	H	0.328	0.420
9	N	-0.755	-0.998

	x	y	z	Total
	-4.950	3.706	0.992	6.263
CHELPG
AIM
ESP

	x	y	z
x	6.776	-0.054	-0.059
y	-0.054	5.845	0.074
z	-0.059	0.074	2.726

<r²>	117.874
(<r²>)^1/2	10.857

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

using model chemistry: HF/6-31G**

States and conformations

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