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	hartrees
Energy at 0K	-257.994715
Energy at 298.15K	-258.000378
HF Energy	-257.994715
Nuclear repulsion energy	167.446138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3672	3531	102.81
2	A'	3314	3186	2.48
3	A'	1535	1476	14.03
4	A'	1490	1433	8.00
5	A'	1345	1294	16.08
6	A'	1286	1236	1.41
7	A'	1158	1114	10.36
8	A'	1110	1067	17.68
9	A'	1093	1051	33.87
10	A'	1027	987	2.42
11	A'	991	953	3.33
12	A"	863	830	17.56
13	A"	756	727	8.69
14	A"	702	675	7.33
15	A"	603	580	77.40

Atom	x (Å)	y (Å)
C1	1.063	0.227
N2	0.000	1.053
N3	-1.110	0.303
N4	-0.723	-0.914
N5	0.629	-1.010
H6	2.101	0.551
H7	-0.058	2.064

	C1	N2	N3	N4	N5	H6	H7
C1		1.3462	2.1740	2.1194	1.3106	1.0871	2.1517
N2	1.3462		1.3391	2.0956	2.1561	2.1598	1.0126
N3	2.1740	1.3391		1.2773	2.1783	3.2199	2.0509
N4	2.1194	2.0956	1.2773		1.3550	3.1812	3.0513
N5	1.3106	2.1561	2.1783	1.3550		2.1453	3.1490
H6	1.0871	2.1598	3.2199	3.1812	2.1453		2.6357
H7	2.1517	1.0126	2.0509	3.0513	3.1490	2.6357

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.115	C1	N2	H7	131.111
C1	N5	N4	105.319	N2	C1	N5	108.487
N2	C1	H6	124.810	N2	N3	N4	106.420
N3	N2	H7	120.774	N3	N4	N5	111.659
N5	C1	H6	126.702

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

using model chemistry: PBE1PBE/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	0.214
2	N	-0.063
3	N	-0.071
4	N	-0.089
5	N	-0.201
6	H	0.074
7	H	0.135

	x	y	z	Total
	2.425	4.688	0.000	5.278
CHELPG
AIM
ESP

	x	y	z
x	5.562	0.160	0.000
y	0.160	5.423	0.000
z	0.000	0.000	2.390

<r²>	69.663
(<r²>)^1/2	8.346

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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