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	hartrees
Energy at 0K	-297.683936
Energy at 298.15K	-297.691366
Nuclear repulsion energy	229.329760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3646	3524	73.57
2	A	3141	3036	1.61
3	A	3041	2940	11.60
4	A	1586	1533	48.42
5	A	1498	1448	1.16
6	A	1425	1377	1.98
7	A	1410	1363	28.08
8	A	1366	1320	4.43
9	A	1272	1230	17.06
10	A	1103	1066	1.12
11	A	1080	1044	17.63
12	A	1039	1004	15.62
13	A	1006	972	2.06
14	A	987	954	4.07
15	A	686	663	2.56
16	A	340	329	3.98
17	A	3091	2988	8.19
18	A	1488	1438	8.29
19	A	1074	1038	1.56
20	A	743	718	4.36
21	A	709	685	12.18
22	A	576	557	67.86
23	A	272	263	0.02
24	A	80	77	0.49

Atom	x (Å)	y (Å)	z (Å)
N1	-1.141	-0.055	0.000
C2	0.000	0.597	0.000
C3	0.180	2.072	0.000
H4	0.727	2.405	0.883
H5	0.727	2.405	-0.883
H6	-0.799	2.543	0.000
N7	0.989	-0.318	0.000
N8	0.445	-1.555	0.000
N9	-0.825	-1.380	0.000
H10	1.989	-0.204	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3141	2.5035	3.2126	3.2126	2.6211	2.1457	2.1820	1.3617	3.1327
C2	1.3141		1.4853	2.1391	2.1391	2.1038	1.3477	2.1972	2.1425	2.1438
C3	2.5035	1.4853		1.0910	1.0910	1.0866	2.5232	3.6357	3.5950	2.9068
H4	3.2126	2.1391	1.0910		1.7657	1.7687	2.8746	4.0663	4.1850	3.0291
H5	3.2126	2.1391	1.0910	1.7657		1.7687	2.8746	4.0663	4.1850	3.0291
H6	2.6211	2.1038	1.0866	1.7687	1.7687		3.3744	4.2825	3.9236	3.9139
N7	2.1457	1.3477	2.5232	2.8746	2.8746	3.3744		1.3505	2.1019	1.0061
N8	2.1820	2.1972	3.6357	4.0663	4.0663	4.2825	1.3505		1.2819	2.0510
N9	1.3617	2.1425	3.5950	4.1850	4.1850	3.9236	2.1019	1.2819		3.0496
H10	3.1327	2.1438	2.9068	3.0291	3.0291	3.9139	1.0061	2.0510	3.0496

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.729	N1	C2	N7	107.431
N1	N9	N8	111.213	C2	N1	N9	106.380
C2	C3	H4	111.341	C2	C3	H5	111.341
C2	C3	H6	108.782	C2	N7	N8	109.037
C2	N7	H10	130.677	C3	C2	N7	125.840
H4	C3	H5	108.046	H4	C3	H6	108.629
H5	C3	H6	108.629	N7	N8	N9	105.939
N8	N7	H10	120.286

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

using model chemistry: B3LYP/cc-pVTZ

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	-0.144	-0.437
2	C	0.103	0.575
3	C	-0.290	-0.545
4	H	0.112	0.142
5	H	0.112	0.142
6	H	0.131	0.181
7	N	-0.034	0.035
8	N	-0.086	-0.266
9	N	-0.079	-0.039
10	H	0.174	0.212

	x	y	z	Total
	4.102	3.963	0.000	5.704
CHELPG
AIM
ESP	4.001	3.830	0.000	5.538

	x	y	z
x	7.393	0.250	0.000
y	0.250	8.882	0.000
z	0.000	0.000	4.597

<r²>	128.415
(<r²>)^1/2	11.332

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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