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	hartrees
Energy at 0K	-258.024463
Energy at 298.15K	-258.029998
HF Energy	-258.024463
Nuclear repulsion energy	165.275084

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3546	3525	66.46
2	A'	3217	3197	1.46
3	A'	1443	1434	12.86
4	A'	1408	1399	7.52
5	A'	1232	1224	4.85
6	A'	1208	1200	6.97
7	A'	1105	1098	12.50
8	A'	1027	1020	26.03
9	A'	1016	1009	14.45
10	A'	973	967	1.22
11	A'	930	925	3.86
12	A"	808	803	21.99
13	A"	717	712	7.20
14	A"	670	666	7.76
15	A"	579	576	71.28

Atom	x (Å)	y (Å)
C1	1.076	0.238
N2	0.000	1.062
N3	-1.131	0.308
N4	-0.727	-0.935
N5	0.642	-1.018
H6	2.115	0.570
H7	-0.059	2.080

	C1	N2	N3	N4	N5	H6	H7
C1		1.3545	2.2074	2.1508	1.3288	1.0910	2.1626
N2	1.3545		1.3589	2.1248	2.1761	2.1714	1.0196
N3	2.2074	1.3589		1.3066	2.2134	3.2563	2.0707
N4	2.1508	2.1248	1.3066		1.3714	3.2158	3.0876
N5	1.3288	2.1761	2.2134	1.3714		2.1657	3.1755
H6	1.0910	2.1714	3.2563	3.2158	2.1657		2.6466
H7	2.1626	1.0196	2.0707	3.0876	3.1755	2.6466

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.879	C1	N2	H7	130.735
C1	N5	N4	105.587	N2	C1	N5	108.382
N2	C1	H6	124.881	N2	N3	N4	105.695
N3	N2	H7	120.386	N3	N4	N5	111.457
N5	C1	H6	126.737

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	0.821
2	N	0.077
3	N	-0.101
4	N	-0.259
5	N	-0.254
6	H	-0.205
7	H	-0.078

	x	y	z	Total
	2.466	4.659	0.000	5.272
CHELPG
AIM
ESP

	x	y	z
x	7.187	0.089	0.000
y	0.089	7.117	0.000
z	0.000	0.000	4.037

<r²>	71.611
(<r²>)^1/2	8.462

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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