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	hartrees
Energy at 0K	-258.268048
Energy at 298.15K	-258.273635
HF Energy	-258.268048
Nuclear repulsion energy	166.451874

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3661	3524	98.60
2	A'	3301	3178	2.20
3	A'	1510	1454	18.11
4	A'	1458	1404	10.01
5	A'	1297	1248	17.16
6	A'	1268	1221	2.59
7	A'	1146	1103	16.02
8	A'	1068	1028	29.71
9	A'	1043	1005	17.14
10	A'	1009	971	0.19
11	A'	969	933	4.35
12	A"	851	819	21.88
13	A"	731	704	7.89
14	A"	685	660	9.96
15	A"	573	552	86.19

Atom	x (Å)	y (Å)
C1	1.070	0.237
N2	0.000	1.057
N3	-1.122	0.301
N4	-0.724	-0.928
N5	0.638	-1.007
H6	2.099	0.561
H7	-0.062	2.065

	C1	N2	N3	N4	N5	H6	H7
C1		1.3479	2.1933	2.1388	1.3168	1.0791	2.1505
N2	1.3479		1.3532	2.1126	2.1603	2.1569	1.0104
N3	2.1933	1.3532		1.2918	2.1933	3.2321	2.0584
N4	2.1388	2.1126	1.2918		1.3643	3.1917	3.0654
N5	1.3168	2.1603	2.1933	1.3643		2.1434	3.1512
H6	1.0791	2.1569	3.2321	3.1917	2.1434		2.6332
H7	2.1505	1.0104	2.0584	3.0654	3.1512	2.6332

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.578	C1	N2	H7	130.995
C1	N5	N4	105.813	N2	C1	N5	108.321
N2	C1	H6	125.048	N2	N3	N4	105.987
N3	N2	H7	120.427	N3	N4	N5	111.301
N5	C1	H6	126.631

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

using model chemistry: B3LYPultrafine/6-31+G**

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	0.060
2	N	-0.276
3	N	-0.021
4	N	-0.020
5	N	-0.254
6	H	0.179
7	H	0.332

	x	y	z	Total
	2.629	4.901	0.000	5.561
CHELPG
AIM
ESP

	x	y	z
x	6.545	0.057	0.000
y	0.057	6.497	0.000
z	0.000	0.000	3.595

<r²>	70.919
(<r²>)^1/2	8.421

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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