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	hartrees
Energy at 0K	-257.970907
Energy at 298.15K	-257.976548
HF Energy	-257.970907
Nuclear repulsion energy	167.473637

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3697	3513	92.56
2	A'	3335	3169	1.33
3	A'	1545	1468	17.90
4	A'	1499	1425	8.91
5	A'	1343	1276	17.36
6	A'	1299	1234	1.59
7	A'	1170	1112	10.66
8	A'	1115	1060	21.59
9	A'	1100	1046	28.87
10	A'	1030	978	1.78
11	A'	995	946	3.33
12	A"	859	816	18.59
13	A"	753	716	8.86
14	A"	703	668	10.37
15	A"	600	570	93.28

Atom	x (Å)	y (Å)
C1	1.065	0.229
N2	0.000	1.051
N3	-1.112	0.301
N4	-0.722	-0.916
N5	0.631	-1.006
H6	2.096	0.553
H7	-0.062	2.058

	C1	N2	N3	N4	N5	H6	H7
C1		1.3447	2.1774	2.1224	1.3094	1.0806	2.1481
N2	1.3447		1.3406	2.0952	2.1513	2.1539	1.0094
N3	2.1774	1.3406		1.2781	2.1782	3.2170	2.0465
N4	2.1224	2.0952	1.2781		1.3559	3.1778	3.0467
N5	1.3094	2.1513	2.1782	1.3559		2.1393	3.1416
H6	1.0806	2.1539	3.2170	3.1778	2.1393		2.6309
H7	2.1481	1.0094	2.0465	3.0467	3.1416	2.6309

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.360	C1	N2	H7	131.177
C1	N5	N4	105.549	N2	C1	N5	108.297
N2	C1	H6	124.922	N2	N3	N4	106.253
N3	N2	H7	120.463	N3	N4	N5	111.540
N5	C1	H6	126.781

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

using model chemistry: PBE1PBE/6-31G*

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	0.251
2	N	-0.446
3	N	-0.036
4	N	-0.081
5	N	-0.311
6	H	0.232
7	H	0.391

	x	y	z	Total
	2.513	4.791	0.000	5.410
CHELPG
AIM
ESP

	x	y	z
x	5.513	0.140	0.000
y	0.140	5.425	0.000
z	0.000	0.000	2.315

<r²>	69.671
(<r²>)^1/2	8.347

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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