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	hartrees
Energy at 0K	-258.294437
Energy at 298.15K	-258.300055
HF Energy	-258.294437
Nuclear repulsion energy	166.364832

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3641	3533	91.85
2	A'	3286	3188	2.00
3	A'	1503	1458	16.43
4	A'	1454	1411	8.93
5	A'	1293	1255	12.68
6	A'	1261	1223	2.12
7	A'	1138	1104	14.98
8	A'	1064	1032	28.66
9	A'	1045	1014	16.27
10	A'	1008	978	0.11
11	A'	967	939	3.90
12	A"	855	830	18.16
13	A"	738	716	7.22
14	A"	689	669	7.76
15	A"	593	576	80.09

Atom	x (Å)	y (Å)
C1	1.071	0.233
N2	0.000	1.058
N3	-1.117	0.300
N4	-0.728	-0.924
N5	0.635	-1.008
H6	2.105	0.558
H7	-0.061	2.067

	C1	N2	N3	N4	N5	H6	H7
C1		1.3517	2.1885	2.1388	1.3159	1.0838	2.1553
N2	1.3517		1.3496	2.1116	2.1616	2.1635	1.0112
N3	2.1885	1.3496		1.2845	2.1860	3.2318	2.0587
N4	2.1388	2.1116	1.2845		1.3650	3.1969	3.0650
N5	1.3159	2.1616	2.1860	1.3650		2.1481	3.1534
H6	1.0838	2.1635	3.2318	3.1969	2.1481		2.6401
H7	2.1553	1.0112	2.0587	3.0650	3.1534	2.6401

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.222	C1	N2	H7	131.061
C1	N5	N4	105.825	N2	C1	N5	108.248
N2	C1	H6	124.970	N2	N3	N4	106.549
N3	N2	H7	120.717	N3	N4	N5	111.155
N5	C1	H6	126.782

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

using model chemistry: B3LYP/aug-cc-pVDZ

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	0.848
2	N	0.134
3	N	-0.111
4	N	-0.256
5	N	-0.226
6	H	-0.282
7	H	-0.107

	x	y	z	Total
	2.531	4.745	0.000	5.378
CHELPG
AIM
ESP

	x	y	z
x	6.856	0.081	0.000
y	0.081	6.782	0.000
z	0.000	0.000	3.929

<r²>	70.912
(<r²>)^1/2	8.421

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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