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	hartrees
Energy at 0K	-46.413549
Energy at 298.15K	-46.419088
HF Energy	-46.413549
Nuclear repulsion energy	86.011762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3630	3519	68.29
2	A'	3268	3168	0.18
3	A'	1490	1444	17.47
4	A'	1433	1389	9.15
5	A'	1276	1237	17.87
6	A'	1249	1211	0.86
7	A'	1130	1095	19.70
8	A'	1048	1016	27.51
9	A'	1023	992	18.61
10	A'	993	963	0.24
11	A'	949	920	3.75
12	A"	835	810	26.87
13	A"	719	697	8.80
14	A"	679	658	9.84
15	A"	553	536	84.50

Atom	x (Å)	y (Å)
C1	1.077	0.234
N2	0.000	1.065
N3	-1.125	0.300
N4	-0.731	-0.930
N5	0.640	-1.012
H6	2.110	0.558
H7	-0.063	2.077

	C1	N2	N3	N4	N5	H6	H7
C1		1.3599	2.2029	2.1508	1.3206	1.0828	2.1666
N2	1.3599		1.3601	2.1249	2.1732	2.1700	1.0139
N3	2.2029	1.3601		1.2922	2.1997	3.2454	2.0694
N4	2.1508	2.1249	1.2922		1.3740	3.2077	3.0803
N5	1.3206	2.1732	2.1997	1.3740		2.1509	3.1678
H6	1.0828	2.1700	3.2454	3.2077	2.1509		2.6513
H7	2.1666	1.0139	2.0694	3.0803	3.1678	2.6513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.172	C1	N2	H7	131.217
C1	N5	N4	105.900	N2	C1	N5	108.330
N2	C1	H6	124.957	N2	N3	N4	106.453
N3	N2	H7	120.611	N3	N4	N5	111.145
N5	C1	H6	126.713

All results from a given calculation for CH₂N₄ (1H-Tetrazole)

using model chemistry: B3LYP/CEP-121G*

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	-0.247
2	N	-0.156
3	N	-0.061
4	N	-0.087
5	N	-0.025
6	H	0.204
7	H	0.372

	x	y	z	Total
	2.497	4.809	0.000	5.419
CHELPG
AIM
ESP

	x	y	z
x	6.143	0.143	0.000
y	0.143	6.035	0.000
z	0.000	0.000	2.968

<r²>	58.151
(<r²>)^1/2	7.626

All results from a given calculation for CH2N4 (1H-Tetrazole)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for CH₂N₄ (1H-Tetrazole)