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	hartrees
Energy at 0K	-297.501617
Energy at 298.15K	-297.509243
Nuclear repulsion energy	232.850766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3338	3165	0.47
2	A	3234	3066	0.41
3	A	3201	3035	5.00
4	A	3116	2955	16.88
5	A	1550	1470	4.61
6	A	1520	1441	15.46
7	A	1510	1432	11.92
8	A	1473	1397	1.73
9	A	1461	1386	11.02
10	A	1356	1286	19.70
11	A	1351	1281	9.26
12	A	1296	1229	12.48
13	A	1188	1127	10.66
14	A	1165	1105	0.09
15	A	1077	1021	30.55
16	A	1065	1010	9.06
17	A	1040	987	4.90
18	A	899	853	10.71
19	A	737	699	13.87
20	A	734	696	4.85
21	A	704	668	6.67
22	A	378	358	5.30
23	A	238	226	5.46
24	A	89	84	0.01

Atom	x (Å)	y (Å)	z (Å)
H1	2.301	-1.196	-0.000
C2	1.405	-0.596	0.000
N3	0.185	-1.113	0.000
N4	1.402	0.751	-0.000
N5	0.146	1.104	0.000
N6	-0.551	-0.017	-0.000
H7	-2.355	-0.552	-0.890
H8	-2.330	1.001	-0.003
H9	-2.355	-0.546	0.893
C10	-1.995	-0.034	-0.000

	H1	C2	N3	N4	N5	N6	H7	H8	H9	C10
H1		1.0783	2.1178	2.1440	3.1520	3.0868	4.7847	5.1264	4.7861	4.4509
C2	1.0783		1.3248	1.3469	2.1158	2.0405	3.8647	4.0627	3.8655	3.4464
N3	2.1178	1.3248		2.2259	2.2176	1.3207	2.7499	3.2860	2.7521	2.4327
N4	2.1440	1.3469	2.2259		1.3050	2.0991	4.0754	3.7411	4.0744	3.4870
N5	3.1520	2.1158	2.2176	1.3050		1.3204	3.1293	2.4787	3.1271	2.4251
N6	3.0868	2.0405	1.3207	2.0991	1.3204		2.0813	2.0496	2.0815	1.4439
H7	4.7847	3.8647	2.7499	4.0754	3.1293	2.0813		1.7883	1.7828	1.0906
H8	5.1264	4.0627	3.2860	3.7411	2.4787	2.0496	1.7883		1.7883	1.0882
H9	4.7861	3.8655	2.7521	4.0744	3.1271	2.0815	1.7828	1.7883		1.0906
C10	4.4509	3.4464	2.4327	3.4870	2.4251	1.4439	1.0906	1.0882	1.0906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	N3	123.266	H1	C2	N4	123.893
C2	N3	N6	100.943	C2	N4	N5	105.839
N3	C2	N4	112.842	N3	N6	N5	114.205
N3	N6	C10	123.216	N4	N5	N6	106.172
N5	N6	C10	122.578	N6	C10	H7	109.626
N6	C10	H8	107.254	N6	C10	H9	109.638
H7	C10	H8	110.327	H7	C10	H9	109.641
H8	C10	H9	110.319

All results from a given calculation for C₂H₄N₄ (2H-Tetrazole, 2-methyl-)

using model chemistry: mPW1PW91/6-31G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	H	0.211
2	C	0.189
3	N	-0.283
4	N	-0.302
5	N	-0.049
6	N	-0.066
7	H	0.221
8	H	0.229
9	H	0.221
10	C	-0.372

	x	y	z	Total
	-2.480	-1.464	-0.000	2.880
CHELPG
AIM
ESP

<r²>	122.826
(<r²>)^1/2	11.083

All results from a given calculation for C2H4N4 (2H-Tetrazole, 2-methyl-)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for C₂H₄N₄ (2H-Tetrazole, 2-methyl-)