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	hartrees
Energy at 0K	-257.989989
Energy at 298.15K	-257.995655
HF Energy	-257.989989
Nuclear repulsion energy	167.760737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3704	3544	97.52
2	A'	3310	3168	1.54
3	A'	1534	1468	16.22
4	A'	1488	1424	8.46
5	A'	1341	1283	14.52
6	A'	1291	1236	1.51
7	A'	1167	1116	10.50
8	A'	1112	1064	19.40
9	A'	1101	1054	29.86
10	A'	1029	985	2.42
11	A'	995	953	3.17
12	A"	874	836	13.74
13	A"	757	724	8.19
14	A"	704	673	7.27
15	A"	608	581	78.67

Atom	x (Å)	y (Å)
C1	1.062	0.233
N2	0.000	1.047
N3	-1.111	0.303
N4	-0.718	-0.919
N5	0.629	-1.004
H6	2.089	0.559
H7	-0.060	2.052

	C1	N2	N3	N4	N5	H6	H7
C1		1.3383	2.1734	2.1200	1.3104	1.0783	2.1375
N2	1.3383		1.3369	2.0935	2.1462	2.1456	1.0063
N3	2.1734	1.3369		1.2837	2.1767	3.2102	2.0398
N4	2.1200	2.0935	1.2837		1.3505	3.1730	3.0428
N5	1.3104	2.1462	2.1767	1.3505		2.1392	3.1332
H6	1.0783	2.1456	3.2102	3.1730	2.1392		2.6171
H7	2.1375	1.0063	2.0398	3.0428	3.1332	2.6171

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.669	C1	N2	H7	130.952
C1	N5	N4	105.629	N2	C1	N5	108.250
N2	C1	H6	124.859	N2	N3	N4	106.028
N3	N2	H7	120.378	N3	N4	N5	111.423
N5	C1	H6	126.891

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

using model chemistry: PBE1PBE/6-31G(2df,p)

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	0.091
2	N	-0.221
3	N	-0.073
4	N	-0.085
5	N	-0.224
6	H	0.194
7	H	0.318

	x	y	z	Total
	2.444	4.656	0.000	5.258
CHELPG
AIM
ESP

	x	y	z
x	5.716	0.137	0.000
y	0.137	5.599	0.000
z	0.000	0.000	2.732

<r²>	69.350
(<r²>)^1/2	8.328

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

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

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