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	hartrees
Energy at 0K	-313.519883
Energy at 298.15K	-313.527278
Nuclear repulsion energy	231.977766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3692	3549	62.63
2	A	3690	3548	54.58
3	A	3588	3449	37.07
4	A	1676	1611	259.38
5	A	1617	1555	25.31
6	A	1505	1446	22.84
7	A	1414	1360	12.17
8	A	1310	1259	9.52
9	A	1165	1120	10.16
10	A	1110	1067	11.39
11	A	1076	1035	8.21
12	A	1051	1011	27.41
13	A	1031	991	1.58
14	A	772	742	33.01
15	A	743	714	1.90
16	A	729	701	3.80
17	A	636	611	257.58
18	A	514	494	68.13
19	A	388	373	5.11
20	A	316	304	4.47
21	A	279	268	43.33

Atom	x (Å)	y (Å)	z (Å)
C1	-0.620	-0.042	-0.004
H2	0.005	2.009	-0.054
N3	0.200	1.023	-0.008
N4	1.482	0.577	0.005
N5	1.405	-0.701	0.009
N6	0.121	-1.133	0.010
H7	-2.433	0.730	0.463
H8	-2.401	-0.900	0.076
N9	-1.987	0.008	-0.083

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1449	1.3447	2.1911	2.1301	1.3185	2.0255	1.9784	1.3703
H2	2.1449		1.0058	2.0576	3.0508	3.1440	2.8021	3.7773	2.8240
N3	1.3447	1.0058		1.3569	2.1036	2.1571	2.6916	3.2361	2.4129
N4	2.1911	2.0576	1.3569		1.2800	2.1845	3.9448	4.1548	3.5164
N5	2.1301	3.0508	2.1036	1.2800		1.3548	4.1219	3.8126	3.4673
N6	1.3185	3.1440	2.1571	2.1845	1.3548		3.1938	2.5342	2.3989
H7	2.0255	2.8021	2.6916	3.9448	4.1219	3.1938		1.6750	1.0090
H8	1.9784	3.7773	3.2361	4.1548	3.8126	2.5342	1.6750		1.0101
N9	1.3703	2.8240	2.4129	3.5164	3.4673	2.3989	1.0090	1.0101

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	131.166	C1	N3	N4	108.392
C1	N6	N5	105.645	C1	N9	H7	115.876
C1	N9	H8	111.537	H2	N3	N4	120.386
N3	C1	N6	108.182	N3	C1	N9	125.424
N3	N4	N5	105.796	N4	N5	N6	111.984
N6	C1	N9	126.290	H7	N9	H8	112.110

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

using model chemistry: B3PW91/6-31G(2df,p)

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	0.540
2	H	0.307
3	N	-0.299
4	N	-0.093
5	N	-0.096
6	N	-0.304
7	H	0.285
8	H	0.300
9	N	-0.640

	x	y	z	Total
	-4.939	3.503	0.917	6.125
CHELPG
AIM
ESP

	x	y	z
x	8.058	-0.021	-0.054
y	-0.021	6.444	0.059
z	-0.054	0.059	3.351

<r²>	119.430
(<r²>)^1/2	10.928

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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