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	hartrees
Energy at 0K	-313.360028
Energy at 298.15K	-313.367289
Nuclear repulsion energy	229.846210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3577	3544	31.09
2	A	3566	3533	54.54
3	A	3480	3449	26.44
4	A	1620	1605	229.63
5	A	1567	1553	47.59
6	A	1439	1425	22.82
7	A	1341	1329	9.17
8	A	1235	1224	15.29
9	A	1105	1095	9.22
10	A	1067	1057	12.59
11	A	1032	1023	12.87
12	A	983	974	3.86
13	A	960	951	20.88
14	A	731	724	30.66
15	A	716	710	0.84
16	A	697	691	4.62
17	A	618	612	270.25
18	A	506	502	63.75
19	A	373	370	4.74
20	A	298	296	4.42
21	A	280	277	45.45

Atom	x (Å)	y (Å)	z (Å)
C1	-0.628	-0.040	-0.001
H2	0.008	2.029	-0.059
N3	0.202	1.033	-0.006
N4	1.500	0.580	0.004
N5	1.416	-0.711	0.008
N6	0.116	-1.142	0.012
H7	-2.456	0.731	0.471
H8	-2.416	-0.908	0.064
N9	-2.001	0.010	-0.084

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1652	1.3571	2.2164	2.1508	1.3297	2.0395	1.9889	1.3769
H2	2.1652		1.0155	2.0810	3.0811	3.1735	2.8342	3.8101	2.8483
N3	1.3571	1.0155		1.3750	2.1251	2.1773	2.7172	3.2605	2.4308
N4	2.2164	2.0810	1.3750		1.2934	2.2088	3.9861	4.1898	3.5485
N5	2.1508	3.0811	2.1251	1.2934		1.3689	4.1573	3.8374	3.4935
N6	1.3297	3.1735	2.1773	2.2088	1.3689		3.2152	2.5440	2.4128
H7	2.0395	2.8342	2.7172	3.9861	4.1573	3.2152		1.6898	1.0175
H8	1.9889	3.8101	3.2605	4.1898	3.8374	2.5440	1.6898		1.0184
N9	1.3769	2.8483	2.4308	3.5485	3.4935	2.4128	1.0175	1.0184

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	131.193	C1	N3	N4	108.431
C1	N6	N5	105.678	C1	N9	H7	116.006
C1	N9	H8	111.391	H2	N3	N4	120.300
N3	C1	N6	108.258	N3	C1	N9	125.521
N3	N4	N5	105.534	N4	N5	N6	112.097
N6	C1	N9	126.096	H7	N9	H8	112.199

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

using model chemistry: PBEPBE/6-311G**

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	0.517
2	H	0.240
3	N	-0.342
4	N	-0.038
5	N	-0.095
6	N	-0.292
7	H	0.221
8	H	0.239
9	N	-0.447

	x	y	z	Total
	-5.038	3.530	0.928	6.221
CHELPG
AIM
ESP

	x	y	z
x	8.493	-0.016	-0.050
y	-0.016	6.746	0.050
z	-0.050	0.050	3.279

<r²>	121.584
(<r²>)^1/2	11.027

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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