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	hartrees
Energy at 0K	-258.042757
Energy at 298.15K	-258.048299
HF Energy	-258.042757
Nuclear repulsion energy	165.671586

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3557	3525	66.60
2	A'	3211	3182	1.09
3	A'	1449	1436	13.72
4	A'	1406	1393	7.54
5	A'	1232	1221	6.23
6	A'	1211	1200	9.03
7	A'	1111	1101	15.67
8	A'	1025	1016	25.55
9	A'	1000	991	11.00
10	A'	972	963	3.57
11	A'	927	919	6.18
12	A"	818	811	21.56
13	A"	719	712	9.74
14	A"	677	671	12.70
15	A"	591	586	72.64

Atom	x (Å)	y (Å)
C1	1.073	0.237
N2	0.000	1.060
N3	-1.129	0.304
N4	-0.726	-0.931
N5	0.643	-1.013
H6	2.107	0.567
H7	-0.061	2.075

	C1	N2	N3	N4	N5	H6	H7
C1		1.3525	2.2033	2.1450	1.3223	1.0854	2.1600
N2	1.3525		1.3592	2.1199	2.1712	2.1639	1.0167
N3	2.2033	1.3592		1.2997	2.2084	3.2469	2.0682
N4	2.1450	2.1199	1.2997		1.3713	3.2047	3.0792
N5	1.3223	2.1712	2.2084	1.3713		2.1543	3.1680
H6	1.0854	2.1639	3.2469	3.2047	2.1543		2.6411
H7	2.1600	1.0167	2.0682	3.0792	3.1680	2.6411

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.689	C1	N2	H7	130.957
C1	N5	N4	105.544	N2	C1	N5	108.527
N2	C1	H6	124.793	N2	N3	N4	105.723
N3	N2	H7	120.354	N3	N4	N5	111.516
N5	C1	H6	126.679

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

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	0.219
2	N	-0.270
3	N	-0.029
4	N	-0.088
5	N	-0.227
6	H	0.146
7	H	0.249

	x	y	z	Total
	2.411	4.669	0.000	5.255
CHELPG
AIM
ESP

	x	y	z
x	6.016	0.164	0.000
y	0.164	5.948	0.000
z	0.000	0.000	2.662

<r²>	71.021
(<r²>)^1/2	8.427

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

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

States and conformations

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