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	hartrees
Energy at 0K	-258.076460
Energy at 298.15K	-258.081995
HF Energy	-258.076460
Nuclear repulsion energy	165.972251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3548	3508	66.99
2	A'	3204	3168	1.35
3	A'	1443	1427	13.33
4	A'	1401	1386	7.91
5	A'	1230	1216	3.69
6	A'	1206	1192	8.71
7	A'	1109	1096	14.43
8	A'	1019	1008	25.46
9	A'	996	985	10.38
10	A'	971	960	2.56
11	A'	923	913	5.75
12	A"	824	815	19.47
13	A"	721	713	7.35
14	A"	673	665	6.26
15	A"	577	571	73.10

Atom	x (Å)	y (Å)
C1	1.071	0.233
N2	0.000	1.058
N3	-1.119	0.300
N4	-0.728	-0.924
N5	0.636	-1.010
H6	2.105	0.559
H7	-0.061	2.070

	C1	N2	N3	N4	N5	H6	H7
C1		1.3520	2.1907	2.1393	1.3169	1.0840	2.1580
N2	1.3520		1.3510	2.1119	2.1635	2.1633	1.0139
N3	2.1907	1.3510		1.2857	2.1898	3.2340	2.0615
N4	2.1393	2.1119	1.2857		1.3666	3.1978	3.0679
N5	1.3169	2.1635	2.1898	1.3666		2.1493	3.1579
H6	1.0840	2.1633	3.2340	3.1978	2.1493		2.6412
H7	2.1580	1.0139	2.0615	3.0679	3.1579	2.6412

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.287	C1	N2	H7	131.065
C1	N5	N4	105.710	N2	C1	N5	108.309
N2	C1	H6	124.899	N2	N3	N4	106.419
N3	N2	H7	120.648	N3	N4	N5	111.274
N5	C1	H6	126.792

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	-0.153
2	N	0.230
3	N	-0.307
4	N	-0.164
5	N	-0.233
6	H	0.500
7	H	0.128

	x	y	z	Total
	2.437	4.642	0.000	5.243
CHELPG
AIM
ESP

	x	y	z
x	7.144	0.087	0.000
y	0.087	7.085	0.000
z	0.000	0.000	4.049

<r²>	71.118
(<r²>)^1/2	8.433

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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