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	hartrees
Energy at 0K	-311.916751
Energy at 298.15K	-311.924381
HF Energy	-311.916751
Nuclear repulsion energy	235.430764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3910	3537	119.34
2	A	3885	3515	51.67
3	A	3784	3423	50.59
4	A	1818	1644	313.86
5	A	1757	1590	53.41
6	A	1667	1508	54.95
7	A	1615	1461	29.00
8	A	1470	1330	1.67
9	A	1250	1130	12.62
10	A	1208	1092	22.19
11	A	1174	1062	6.57
12	A	1145	1036	27.44
13	A	1109	1003	7.86
14	A	856	774	30.84
15	A	796	720	1.47
16	A	793	717	3.62
17	A	667	603	256.39
18	A	537	486	83.82
19	A	424	384	7.04
20	A	341	308	8.63
21	A	274	248	44.22

Atom	x (Å)	y (Å)	z (Å)
C1	-0.607	-0.049	-0.008
H2	-0.001	1.976	-0.066
N3	0.197	1.008	-0.005
N4	1.460	0.559	0.005
N5	1.395	-0.677	0.010
N6	0.123	-1.113	0.009
H7	-2.403	0.735	0.439
H8	-2.398	-0.881	0.068
N9	-1.969	0.004	-0.075

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1144	1.3284	2.1551	2.0987	1.2905	2.0100	1.9758	1.3641
H2	2.1144		0.9894	2.0365	2.9988	3.0920	2.7501	3.7313	2.7852
N3	1.3284	0.9894		1.3409	2.0680	2.1225	2.6515	3.2103	2.3879
N4	2.1551	2.0365	1.3409		1.2378	2.1409	3.8914	4.1184	3.4743
N5	2.0987	2.9988	2.0680	1.2378		1.3448	4.0749	3.7990	3.4333
N6	1.2905	3.0920	2.1225	2.1409	1.3448		3.1594	2.5322	2.3729
H7	2.0100	2.7501	2.6515	3.8914	4.0749	3.1594		1.6580	0.9934
H8	1.9758	3.7313	3.2103	4.1184	3.7990	2.5322	1.6580		0.9942
N9	1.3641	2.7852	2.3879	3.4743	3.4333	2.3729	0.9934	0.9942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	131.077	C1	N3	N4	107.678
C1	N6	N5	105.554	C1	N9	H7	116.099
C1	N9	H8	112.883	H2	N3	N4	121.101
N3	C1	N6	108.277	N3	C1	N9	124.961
N3	N4	N5	106.569	N4	N5	N6	111.920
N6	C1	N9	126.710	H7	N9	H8	113.061

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

using model chemistry: HF/daug-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	0.523
2	H	0.910
3	N	-0.005
4	N	-0.511
5	N	-0.481
6	N	-0.399
7	H	0.274
8	H	0.460
9	N	-0.772

	x	y	z	Total
	-4.882	3.686	0.875	6.180
CHELPG
AIM
ESP

	x	y	z
x	8.032	-0.014	0.007
y	-0.014	6.995	0.003
z	0.007	0.003	4.488

<r²>	117.673
(<r²>)^1/2	10.848

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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