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	hartrees
Energy at 0K	-258.187758
Energy at 298.15K	-258.193286
HF Energy	-258.187758
Nuclear repulsion energy	166.182297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3584	3533	59.18
2	A'	3227	3181	0.20
3	A'	1454	1434	14.24
4	A'	1405	1385	7.58
5	A'	1237	1220	4.47
6	A'	1214	1197	8.43
7	A'	1117	1101	17.37
8	A'	1025	1011	20.76
9	A'	997	983	5.38
10	A'	964	950	9.04
11	A'	913	900	8.42
12	A"	828	817	19.67
13	A"	726	716	7.27
14	A"	676	666	4.53
15	A"	559	552	73.59

Atom	x (Å)	y (Å)
C1	1.071	0.237
N2	0.000	1.057
N3	-1.125	0.302
N4	-0.726	-0.928
N5	0.642	-1.010
H6	2.098	0.567
H7	-0.059	2.065

	C1	N2	N3	N4	N5	H6	H7
C1		1.3489	2.1966	2.1413	1.3179	1.0795	2.1490
N2	1.3489		1.3554	2.1142	2.1646	2.1546	1.0094
N3	2.1966	1.3554		1.2930	2.2008	3.2342	2.0607
N4	2.1413	2.1142	1.2930		1.3709	3.1958	3.0667
N5	1.3179	2.1646	2.2008	1.3709		2.1462	3.1537
H6	1.0795	2.1546	3.2342	3.1958	2.1462		2.6260
H7	2.1490	1.0094	2.0607	3.0667	3.1537	2.6260

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.393	C1	N2	H7	130.966
C1	N5	N4	105.801	N2	C1	N5	108.153
N2	C1	H6	124.921	N2	N3	N4	106.368
N3	N2	H7	120.641	N3	N4	N5	111.286
N5	C1	H6	126.927

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

using model chemistry: B97D3/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	-0.009
2	N	0.028
3	N	-0.085
4	N	-0.076
5	N	-0.143
6	H	0.118
7	H	0.167

	x	y	z	Total
	2.365	4.581	0.000	5.156
CHELPG
AIM
ESP

	x	y	z
x	6.366	0.136	0.000
y	0.136	6.270	0.000
z	0.000	0.000	3.127

<r²>	70.595
(<r²>)^1/2	8.402

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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