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	hartrees
Energy at 0K	-257.996941
Energy at 298.15K	-258.002443
HF Energy	-257.996941
Nuclear repulsion energy	165.351202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3569	3528	73.59
2	A'	3233	3196	1.97
3	A'	1449	1433	14.34
4	A'	1411	1395	8.40
5	A'	1234	1220	6.15
6	A'	1215	1201	9.67
7	A'	1112	1100	13.65
8	A'	1030	1018	27.44
9	A'	1011	1000	13.82
10	A'	972	961	2.23
11	A'	932	921	4.49
12	A"	803	793	27.83
13	A"	710	702	7.57
14	A"	667	660	10.32
15	A"	560	553	76.95

Atom	x (Å)	y (Å)
C1	1.076	0.239
N2	0.000	1.062
N3	-1.131	0.305
N4	-0.726	-0.935
N5	0.642	-1.016
H6	2.112	0.568
H7	-0.061	2.078

	C1	N2	N3	N4	N5	H6	H7
C1		1.3542	2.2078	2.1506	1.3277	1.0872	2.1623
N2	1.3542		1.3608	2.1248	2.1745	2.1691	1.0184
N3	2.2078	1.3608		1.3048	2.2112	3.2538	2.0707
N4	2.1506	2.1248	1.3048		1.3705	3.2114	3.0858
N5	1.3277	2.1745	2.2112	1.3705		2.1606	3.1730
H6	1.0872	2.1691	3.2538	3.2114	2.1606		2.6469
H7	2.1623	1.0184	2.0707	3.0858	3.1730	2.6469

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.818	C1	N2	H7	130.866
C1	N5	N4	105.688	N2	C1	N5	108.345
N2	C1	H6	125.003	N2	N3	N4	105.688
N3	N2	H7	120.316	N3	N4	N5	111.461
N5	C1	H6	126.651

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

using model chemistry: PBEPBE/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	-0.010
2	N	-0.259
3	N	-0.017
4	N	-0.023
5	N	-0.218
6	H	0.191
7	H	0.336

	x	y	z	Total
	2.566	4.816	0.000	5.457
CHELPG
AIM
ESP

	x	y	z
x	6.874	0.067	0.000
y	0.067	6.816	0.000
z	0.000	0.000	3.682

<r²>	71.629
(<r²>)^1/2	8.463

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

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

States and conformations

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