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	hartrees
Energy at 0K	-256.502681
Energy at 298.15K	-256.508232
HF Energy	-256.502681
Nuclear repulsion energy	162.774513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3635	3491	117.40
2	A'	3348	3215	3.56
3	A'	1454	1397	42.37
4	A'	1387	1332	4.84
5	A'	1231	1182	5.99
6	A'	1163	1117	13.57
7	A'	1101	1057	3.07
8	A'	1024	984	8.96
9	A'	997	958	9.24
10	A'	904	868	15.28
11	A'	821	789	9.17
12	A"	930	893	16.28
13	A"	701	673	94.98
14	A"	695	668	24.70
15	A"	658	631	49.51

Atom	x (Å)	y (Å)
C1	1.085	0.249
N2	0.000	1.072
N3	-1.140	0.293
N4	-0.739	-0.951
N5	0.658	-1.007
H6	2.106	0.577
H7	-0.065	2.079

	C1	N2	N3	N4	N5	H6	H7
C1		1.3616	2.2256	2.1835	1.3267	1.0727	2.1612
N2	1.3616		1.3812	2.1536	2.1808	2.1636	1.0091
N3	2.2256	1.3812		1.3063	2.2190	3.2590	2.0849
N4	2.1835	2.1536	1.3063		1.3989	3.2299	3.1037
N5	1.3267	2.1808	2.2190	1.3989		2.1462	3.1697
H6	1.0727	2.1636	3.2590	3.2299	2.1462		2.6402
H7	2.1612	1.0091	2.0849	3.1037	3.1697	2.6402

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.469	C1	N2	H7	130.885
C1	N5	N4	106.443	N2	C1	N5	108.423
N2	C1	H6	125.018	N2	N3	N4	106.483
N3	N2	H7	120.646	N3	N4	N5	110.182
N5	C1	H6	126.559

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

using model chemistry: PBE1PBE/3-21G

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	0.330
2	N	-0.565
3	N	-0.030
4	N	-0.080
5	N	-0.347
6	H	0.301
7	H	0.391

	x	y	z	Total
	2.529	4.985	0.000	5.590
CHELPG
AIM
ESP

	x	y	z
x	5.135	0.182	0.000
y	0.182	5.071	0.000
z	0.000	0.000	1.680

<r²>	72.971
(<r²>)^1/2	8.542

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

using model chemistry: PBE1PBE/3-21G

States and conformations

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