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	hartrees
Energy at 0K	-297.466096
Energy at 298.15K	-297.473521
Nuclear repulsion energy	229.158545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3671	3512	72.24
2	A	3185	3047	1.05
3	A	3071	2938	11.05
4	A	1612	1543	46.40
5	A	1522	1456	0.29
6	A	1441	1378	1.66
7	A	1438	1376	29.13
8	A	1384	1324	3.17
9	A	1298	1242	20.00
10	A	1138	1089	6.12
11	A	1098	1051	1.50
12	A	1087	1040	31.43
13	A	1030	986	0.56
14	A	1003	960	0.55
15	A	694	664	3.19
16	A	337	323	4.09
17	A	3136	3001	7.37
18	A	1509	1443	11.23
19	A	1077	1030	2.89
20	A	743	710	6.09
21	A	709	678	18.64
22	A	586	561	78.07
23	A	270	259	0.05
24	A	84	80	0.46

Atom	x (Å)	y (Å)	z (Å)
N1	-1.142	-0.063	0.000
C2	0.000	0.598	0.000
C3	0.173	2.074	0.000
H4	0.719	2.415	0.887
H5	0.719	2.415	-0.887
H6	-0.814	2.540	0.000
N7	0.989	-0.318	0.000
N8	0.453	-1.553	0.000
N9	-0.823	-1.380	0.000
H10	1.993	-0.204	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3191	2.5090	3.2229	3.2229	2.6234	2.1461	2.1833	1.3547	3.1375
C2	1.3191		1.4862	2.1457	2.1457	2.1057	1.3483	2.1988	2.1421	2.1479
C3	2.5090	1.4862		1.0957	1.0957	1.0915	2.5276	3.6384	3.5946	2.9152
H4	3.2229	2.1457	1.0957		1.7739	1.7753	2.8860	4.0748	4.1907	3.0438
H5	3.2229	2.1457	1.0957	1.7739		1.7753	2.8860	4.0748	4.1907	3.0438
H6	2.6234	2.1057	1.0915	1.7753	1.7753		3.3794	4.2852	3.9197	3.9248
N7	2.1461	1.3483	2.5276	2.8860	2.8860	3.3794		1.3464	2.1004	1.0100
N8	2.1833	2.1988	3.6384	4.0748	4.0748	4.2852	1.3464		1.2886	2.0472
N9	1.3547	2.1421	3.5946	4.1907	4.1907	3.9197	2.1004	1.2886		3.0517
H10	3.1375	2.1479	2.9152	3.0438	3.0438	3.9248	1.0100	2.0472	3.0517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.757	N1	C2	N7	107.129
N1	N9	N8	111.347	C2	N1	N9	106.471
C2	C3	H4	111.521	C2	C3	H5	111.521
C2	C3	H6	108.577	C2	N7	N8	109.363
C2	N7	H10	130.676	C3	C2	N7	126.113
H4	C3	H5	108.095	H4	C3	H6	108.520
H5	C3	H6	108.520	N7	N8	N9	105.690
N8	N7	H10	119.961

All results from a given calculation for C₂H₄N₄ (1H-Tetrazole, 5-methyl-)

using model chemistry: B3PW91/6-31G*

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	ESP
1	N	-0.365	-0.438
2	C	0.562	0.630
3	C	-0.593	-0.685
4	H	0.205	0.178
5	H	0.205	0.178
6	H	0.233	0.214
7	N	-0.498	-0.006
8	N	-0.040	-0.259
9	N	-0.089	-0.047
10	H	0.379	0.234

	x	y	z	Total
	4.174	4.033	0.000	5.804
CHELPG
AIM
ESP	4.063	3.878	0.000	5.616

<r²>	128.231
(<r²>)^1/2	11.324

All results from a given calculation for C2H4N4 (1H-Tetrazole, 5-methyl-)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₂H₄N₄ (1H-Tetrazole, 5-methyl-)