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	hartrees
Energy at 0K	-258.336552
Energy at 298.15K	-258.342145
HF Energy	-258.336552
Nuclear repulsion energy	166.921811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3645	3519	97.32
2	A'	3284	3170	2.07
3	A'	1507	1455	17.96
4	A'	1449	1399	9.24
5	A'	1287	1242	15.28
6	A'	1265	1221	4.57
7	A'	1145	1105	18.43
8	A'	1061	1024	26.58
9	A'	1017	981	16.59
10	A'	1011	976	1.46
11	A'	955	922	6.51
12	A"	848	819	24.06
13	A"	734	708	9.53
14	A"	691	668	14.15
15	A"	574	554	73.76

Atom	x (Å)	y (Å)
C1	1.066	0.235
N2	0.000	1.054
N3	-1.120	0.297
N4	-0.723	-0.924
N5	0.639	-1.003
H6	2.093	0.559
H7	-0.063	2.060

	C1	N2	N3	N4	N5	H6	H7
C1		1.3445	2.1870	2.1328	1.3100	1.0763	2.1462
N2	1.3445		1.3515	2.1068	2.1541	2.1508	1.0079
N3	2.1870	1.3515		1.2845	2.1872	3.2233	2.0550
N4	2.1328	2.1068	1.2845		1.3647	3.1831	3.0567
N5	1.3100	2.1541	2.1872	1.3647		2.1338	3.1426
H6	1.0763	2.1508	3.2233	3.1831	2.1338		2.6275
H7	2.1462	1.0079	2.0550	3.0567	3.1426	2.6275

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.426	C1	N2	H7	131.126
C1	N5	N4	105.744	N2	C1	N5	108.476
N2	C1	H6	124.994	N2	N3	N4	106.086
N3	N2	H7	120.448	N3	N4	N5	111.267
N5	C1	H6	126.530

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

using model chemistry: B3LYP/TZVP

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	-0.085
2	N	-0.107
3	N	-0.071
4	N	-0.078
5	N	-0.071
6	H	0.143
7	H	0.267

	x	y	z	Total
	2.564	4.872	0.000	5.505
CHELPG
AIM
ESP

	x	y	z
x	6.203	0.110	0.000
y	0.110	6.147	0.000
z	0.000	0.000	3.266

<r²>	70.507
(<r²>)^1/2	8.397

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

using model chemistry: B3LYP/TZVP

States and conformations

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