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	hartrees
Energy at 0K	-258.070496
Energy at 298.15K	-258.076110
HF Energy	-257.766995
Nuclear repulsion energy	166.625945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3688	3522	98.56
2	A'	3320	3170	1.72
3	A'	1501	1433	17.35
4	A'	1462	1396	10.30
5	A'	1271	1214	3.95
6	A'	1262	1205	9.80
7	A'	1155	1103	14.62
8	A'	1071	1023	30.88
9	A'	1059	1011	12.66
10	A'	1012	967	0.87
11	A'	969	925	4.06
12	A"	867	828	14.14
13	A"	741	708	8.69
14	A"	695	664	7.51
15	A"	588	561	77.34

Atom	x (Å)	y (Å)
C1	1.066	0.232
N2	0.000	1.056
N3	-1.115	0.301
N4	-0.725	-0.922
N5	0.636	-1.008
H6	2.091	0.559
H7	-0.062	2.061

	C1	N2	N3	N4	N5	H6	H7
C1		1.3474	2.1826	2.1308	1.3132	1.0759	2.1483
N2	1.3474		1.3471	2.1073	2.1604	2.1497	1.0062
N3	2.1826	1.3471		1.2844	2.1869	3.2171	2.0507
N4	2.1308	2.1073	1.2844		1.3634	3.1818	3.0558
N5	1.3132	2.1604	2.1869	1.3634		2.1386	3.1474
H6	1.0759	2.1497	3.2171	3.1818	2.1386		2.6255
H7	2.1483	1.0062	2.0507	3.0558	3.1474	2.6255

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.201	C1	N2	H7	131.238
C1	N5	N4	105.503	N2	C1	N5	108.582
N2	C1	H6	124.647	N2	N3	N4	106.387
N3	N2	H7	120.561	N3	N4	N5	111.326
N5	C1	H6	126.771

All results from a given calculation for CH₂N₄ (1H-Tetrazole)

using model chemistry: B2PLYP/6-31G(2df,p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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Number	Element	Mulliken
1	C	0.062
2	N	-0.203
3	N	-0.069
4	N	-0.085
5	N	-0.198
6	H	0.183
7	H	0.311

	x	y	z	Total
	2.444	4.666	0.000	5.268
CHELPG
AIM
ESP

	x	y	z
x	5.757	0.148	0.000
y	0.148	5.640	0.000
z	0.000	0.000	2.710

<r²>	70.180
(<r²>)^1/2	8.377

All results from a given calculation for CH2N4 (1H-Tetrazole)

using model chemistry: B2PLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₂N₄ (1H-Tetrazole)