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	hartrees
Energy at 0K	-258.254223
Energy at 298.15K	-258.259907
HF Energy	-258.254223
Nuclear repulsion energy	167.993643

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3664	3502	121.57
2	A'	3299	3153	3.09
3	A'	1545	1476	18.87
4	A'	1485	1420	10.53
5	A'	1352	1292	16.16
6	A'	1295	1238	1.20
7	A'	1161	1109	12.63
8	A'	1096	1048	30.66
9	A'	1087	1039	17.51
10	A'	1030	984	1.07
11	A'	997	953	2.48
12	A"	901	861	14.61
13	A"	759	725	6.97
14	A"	703	672	5.08
15	A"	611	584	86.97

Atom	x (Å)	y (Å)
C1	1.062	0.231
N2	0.000	1.047
N3	-1.109	0.300
N4	-0.720	-0.917
N5	0.629	-1.001
H6	2.087	0.555
H7	-0.061	2.051

	C1	N2	N3	N4	N5	H6	H7
C1		1.3390	2.1716	2.1201	1.3057	1.0751	2.1384
N2	1.3390		1.3366	2.0916	2.1420	2.1442	1.0060
N3	2.1716	1.3366		1.2771	2.1705	3.2058	2.0404
N4	2.1201	2.0916	1.2771		1.3522	3.1700	3.0401
N5	1.3057	2.1420	2.1705	1.3522		2.1321	3.1287
H6	1.0751	2.1442	3.2058	3.1700	2.1321		2.6176
H7	2.1384	1.0060	2.0404	3.0401	3.1287	2.6176

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.505	C1	N2	H7	131.003
C1	N5	N4	105.801	N2	C1	N5	108.167
N2	C1	H6	124.938	N2	N3	N4	106.280
N3	N2	H7	120.491	N3	N4	N5	111.246
N5	C1	H6	126.895

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

using model chemistry: M06-2X/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	-0.126
2	N	0.201
3	N	-0.282
4	N	-0.154
5	N	-0.304
6	H	0.509
7	H	0.157

	x	y	z	Total
	2.511	4.754	0.000	5.377
CHELPG
AIM
ESP

	x	y	z
x	6.559	0.071	0.000
y	0.071	6.515	0.000
z	0.000	0.000	3.873

<r²>	69.753
(<r²>)^1/2	8.352

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

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

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