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	hartrees
Energy at 0K	-295.824357
Energy at 298.15K	-295.831798
Nuclear repulsion energy	225.042088

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3642	3477	100.71
2	A	3198	3053	0.10
3	A	3086	2946	5.23
4	A	1563	1492	51.28
5	A	1544	1473	10.13
6	A	1474	1407	13.99
7	A	1370	1308	24.95
8	A	1330	1270	10.29
9	A	1116	1066	1.63
10	A	1085	1036	0.76
11	A	1041	994	3.45
12	A	1025	978	15.40
13	A	924	882	7.07
14	A	863	823	16.51
15	A	683	652	1.77
16	A	328	313	3.48
17	A	3148	3005	4.30
18	A	1557	1487	15.06
19	A	1116	1065	9.27
20	A	717	684	1.15
21	A	698	667	98.28
22	A	678	647	42.10
23	A	278	265	0.02
24	A	114	109	0.14

Atom	x (Å)	y (Å)	z (Å)
N1	-1.165	-0.033	0.000
C2	0.000	0.608	0.000
C3	0.172	2.082	0.000
H4	0.718	2.414	0.889
H5	0.718	2.414	-0.889
H6	-0.816	2.542	0.000
N7	1.012	-0.294	0.000
N8	0.471	-1.590	0.000
N9	-0.842	-1.418	0.000
H10	2.013	-0.164	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3293	2.5016	3.2128	3.2128	2.5978	2.1919	2.2586	1.4225	3.1807
C2	1.3293		1.4836	2.1374	2.1374	2.0986	1.3556	2.2479	2.1943	2.1563
C3	2.5016	1.4836		1.0948	1.0948	1.0902	2.5198	3.6835	3.6438	2.9039
H4	3.2128	2.1374	1.0948		1.7785	1.7772	2.8662	4.1091	4.2323	3.0199
H5	3.2128	2.1374	1.0948	1.7785		1.7772	2.8662	4.1091	4.2323	3.0199
H6	2.5978	2.0986	1.0902	1.7772	1.7772		3.3738	4.3273	3.9598	3.9149
N7	2.1919	1.3556	2.5198	2.8662	2.8662	3.3738		1.4035	2.1678	1.0102
N8	2.2586	2.2479	3.6835	4.1091	4.1091	4.3273	1.4035		1.3248	2.0998
N9	1.4225	2.1943	3.6438	4.2323	4.2323	3.9598	2.1678	1.3248		3.1186
H10	3.1807	2.1563	2.9039	3.0199	3.0199	3.9149	1.0102	2.0998	3.1186

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.494	N1	C2	N7	109.443
N1	N9	N8	110.547	C2	N1	N9	105.716
C2	C3	H4	111.089	C2	C3	H5	111.089
C2	C3	H6	108.280	C2	N7	N8	109.105
C2	N7	H10	130.861	C3	C2	N7	125.064
H4	C3	H5	108.628	H4	C3	H6	108.852
H5	C3	H6	108.852	N7	N8	N9	105.189
N8	N7	H10	120.033

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

using model chemistry: mPW1PW91/3-21G

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	N	-0.378
2	C	0.601
3	C	-0.678
4	H	0.254
5	H	0.254
6	H	0.282
7	N	-0.597
8	N	-0.035
9	N	-0.086
10	H	0.382

	x	y	z	Total
	4.315	4.219	0.000	6.035
CHELPG
AIM
ESP

<r²>	131.353
(<r²>)^1/2	11.461

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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