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	hartrees
Energy at 0K	-258.177828
Energy at 298.15K	-258.183464
HF Energy	-258.177828
Nuclear repulsion energy	167.017323

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3649	3521	96.02
2	A'	3299	3183	1.94
3	A'	1517	1464	13.82
4	A'	1472	1420	8.01
5	A'	1321	1275	15.03
6	A'	1270	1226	1.88
7	A'	1148	1107	13.01
8	A'	1088	1050	19.06
9	A'	1074	1036	29.77
10	A'	1017	982	1.59
11	A'	981	947	3.43
12	A"	856	826	17.91
13	A"	748	721	8.65
14	A"	696	672	7.26
15	A"	595	574	76.02

Atom	x (Å)	y (Å)
C1	1.066	0.232
N2	0.000	1.052
N3	-1.116	0.305
N4	-0.722	-0.921
N5	0.631	-1.009
H6	2.102	0.559
H7	-0.056	2.064

	C1	N2	N3	N4	N5	H6	H7
C1		1.3456	2.1832	2.1279	1.3151	1.0862	2.1489
N2	1.3456		1.3428	2.1018	2.1564	2.1591	1.0134
N3	2.1832	1.3428		1.2882	2.1863	3.2276	2.0538
N4	2.1279	2.1018	1.2882		1.3563	3.1886	3.0592
N5	1.3151	2.1564	2.1863	1.3563		2.1500	3.1496
H6	1.0862	2.1591	3.2276	3.1886	2.1500		2.6310
H7	2.1489	1.0134	2.0538	3.0592	3.1496	2.6310

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.595	C1	N2	H7	130.745
C1	N5	N4	105.596	N2	C1	N5	108.273
N2	C1	H6	124.872	N2	N3	N4	106.028
N3	N2	H7	120.660	N3	N4	N5	111.508
N5	C1	H6	126.855

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

using model chemistry: B3PW91/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	0.205
2	N	-0.057
3	N	-0.072
4	N	-0.089
5	N	-0.195
6	H	0.074
7	H	0.135

	x	y	z	Total
	2.419	4.671	0.000	5.261
CHELPG
AIM
ESP

	x	y	z
x	5.601	0.163	0.000
y	0.163	5.459	0.000
z	0.000	0.000	2.392

<r²>	69.896
(<r²>)^1/2	8.360

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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