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	hartrees
Energy at 0K	-258.235261
Energy at 298.15K	-258.240924
HF Energy	-258.235261
Nuclear repulsion energy	167.870075

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3674	3476	131.40
2	A'	3308	3130	4.15
3	A'	1553	1469	19.19
4	A'	1489	1408	10.71
5	A'	1356	1283	22.00
6	A'	1301	1231	1.88
7	A'	1166	1103	14.56
8	A'	1099	1040	32.29
9	A'	1080	1022	20.43
10	A'	1031	976	0.35
11	A'	998	944	3.29
12	A"	878	830	21.48
13	A"	750	710	9.70
14	A"	702	664	15.05
15	A"	594	562	78.75

Atom	x (Å)	y (Å)
C1	1.064	0.230
N2	0.000	1.050
N3	-1.108	0.297
N4	-0.723	-0.915
N5	0.629	-1.000
H6	2.091	0.550
H7	-0.063	2.055

	C1	N2	N3	N4	N5	H6	H7
C1		1.3430	2.1722	2.1219	1.3045	1.0763	2.1452
N2	1.3430		1.3392	2.0936	2.1443	2.1500	1.0074
N3	2.1722	1.3392		1.2715	2.1675	3.2087	2.0450
N4	2.1219	2.0936	1.2715		1.3546	3.1727	3.0425
N5	1.3045	2.1443	2.1675	1.3546		2.1311	3.1328
H6	1.0763	2.1500	3.2087	3.1727	2.1311		2.6280
H7	2.1452	1.0074	2.0450	3.0425	3.1328	2.6280

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.166	C1	N2	H7	131.232
C1	N5	N4	105.856	N2	C1	N5	108.168
N2	C1	H6	125.054	N2	N3	N4	106.597
N3	N2	H7	120.602	N3	N4	N5	111.214
N5	C1	H6	126.779

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

using model chemistry: M06-2X/TZVP

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	-0.041
2	N	-0.161
3	N	-0.066
4	N	-0.075
5	N	-0.109
6	H	0.159
7	H	0.293

	x	y	z	Total
	2.583	4.925	0.000	5.562
CHELPG
AIM
ESP

	x	y	z
x	5.990	0.088	0.000
y	0.088	5.970	0.000
z	0.000	0.000	3.239

<r²>	69.870
(<r²>)^1/2	8.359

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

using model chemistry: M06-2X/TZVP

States and conformations

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