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	hartrees
Energy at 0K	-297.526952
Energy at 298.15K	-297.534567
Nuclear repulsion energy	232.713457

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3290	3167	1.14
2	A	3194	3075	1.48
3	A	3159	3041	8.86
4	A	3080	2965	18.87
5	A	1529	1472	5.03
6	A	1497	1441	16.69
7	A	1492	1436	13.02
8	A	1455	1401	1.97
9	A	1438	1384	10.98
10	A	1331	1282	14.94
11	A	1321	1271	10.89
12	A	1268	1221	12.26
13	A	1168	1125	10.80
14	A	1155	1112	0.10
15	A	1060	1021	29.07
16	A	1047	1008	15.25
17	A	1035	996	1.53
18	A	887	854	12.80
19	A	731	704	5.42
20	A	728	701	12.81
21	A	702	676	6.59
22	A	376	362	5.26
23	A	239	230	5.49
24	A	86	83	0.00

Atom	x (Å)	y (Å)	z (Å)
H1	2.302	-1.197	-0.000
C2	1.406	-0.597	0.000
N3	0.186	-1.113	0.000
N4	1.404	0.750	-0.000
N5	0.148	1.105	0.000
N6	-0.552	-0.017	-0.000
H7	-2.359	-0.551	-0.889
H8	-2.334	1.000	-0.003
H9	-2.359	-0.545	0.893
C10	-1.998	-0.034	-0.000

	H1	C2	N3	N4	N5	N6	H7	H8	H9	C10
H1		1.0788	2.1176	2.1445	3.1525	3.0889	4.7886	5.1305	4.7901	4.4547
C2	1.0788		1.3243	1.3469	2.1159	2.0422	3.8684	4.0666	3.8692	3.4502
N3	2.1176	1.3243		2.2255	2.2179	1.3216	2.7538	3.2889	2.7559	2.4361
N4	2.1445	1.3469	2.2255		1.3048	2.1010	4.0792	3.7462	4.0782	3.4911
N5	3.1525	2.1159	2.2179	1.3048		1.3222	3.1333	2.4844	3.1310	2.4297
N6	3.0889	2.0422	1.3216	2.1010	1.3222		2.0831	2.0516	2.0832	1.4459
H7	4.7886	3.8684	2.7538	4.0792	3.1333	2.0831		1.7868	1.7822	1.0901
H8	5.1305	4.0666	3.2889	3.7462	2.4844	2.0516	1.7868		1.7868	1.0876
H9	4.7901	3.8692	2.7559	4.0782	3.1310	2.0832	1.7822	1.7868		1.0901
C10	4.4547	3.4502	2.4361	3.4911	2.4297	1.4459	1.0901	1.0876	1.0901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	N3	123.252	H1	C2	N4	123.905
C2	N3	N6	101.039	C2	N4	N5	105.862
N3	C2	N4	112.843	N3	N6	N5	114.043
N3	N6	C10	123.281	N4	N5	N6	106.212
N5	N6	C10	122.676	N6	C10	H7	109.652
N6	C10	H8	107.300	N6	C10	H9	109.661
H7	C10	H8	110.272	H7	C10	H9	109.658
H8	C10	H9	110.264

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

using model chemistry: B3PW91/6-311G*

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	0.240
2	C	0.052
3	N	-0.209
4	N	-0.242
5	N	-0.032
6	N	-0.100
7	H	0.257
8	H	0.257
9	H	0.257
10	C	-0.480

	x	y	z	Total
	-2.490	-1.485	-0.000	2.899
CHELPG
AIM
ESP

<r²>	123.200
(<r²>)^1/2	11.100

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

using model chemistry: B3PW91/6-311G*

States and conformations

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