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	hartrees
Energy at 0K	-258.213526
Energy at 298.15K	-258.219203
HF Energy	-258.213526
Nuclear repulsion energy	167.752162

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3700	3700	107.17
2	A'	3310	3310	1.76
3	A'	1563	1563	19.24
4	A'	1502	1502	10.56
5	A'	1365	1365	21.82
6	A'	1305	1305	0.84
7	A'	1168	1168	12.97
8	A'	1107	1107	31.61
9	A'	1092	1092	19.90
10	A'	1035	1035	1.06
11	A'	1001	1001	3.29
12	A"	883	883	18.02
13	A"	757	757	9.12
14	A"	707	707	11.73
15	A"	615	615	97.57

Atom	x (Å)	y (Å)
C1	1.064	0.228
N2	0.000	1.051
N3	-1.109	0.299
N4	-0.723	-0.914
N5	0.630	-1.003
H6	2.092	0.550
H7	-0.062	2.056

	C1	N2	N3	N4	N5	H6	H7
C1		1.3447	2.1739	2.1204	1.3055	1.0776	2.1469
N2	1.3447		1.3396	2.0934	2.1482	2.1513	1.0072
N3	2.1739	1.3396		1.2733	2.1724	3.2109	2.0449
N4	2.1204	2.0934	1.2733		1.3554	3.1728	3.0426
N5	1.3055	2.1482	2.1724	1.3554		2.1331	3.1364
H6	1.0776	2.1513	3.2109	3.1728	2.1331		2.6287
H7	2.1469	1.0072	2.0449	3.0426	3.1364	2.6287

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.163	C1	N2	H7	131.258
C1	N5	N4	105.650	N2	C1	N5	108.296
N2	C1	H6	124.916	N2	N3	N4	106.464
N3	N2	H7	120.579	N3	N4	N5	111.427
N5	C1	H6	126.787

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

using model chemistry: M06-2X/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	0.143
2	N	-0.468
3	N	-0.008
4	N	-0.085
5	N	-0.254
6	H	0.276
7	H	0.396

	x	y	z	Total
	2.522	4.850	0.000	5.467
CHELPG
AIM
ESP

	x	y	z
x	5.588	0.127	0.000
y	0.127	5.532	0.000
z	0.000	0.000	2.562

<r²>	69.746
(<r²>)^1/2	8.351

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

using model chemistry: M06-2X/6-311G*

States and conformations

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