CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-268.837179
Energy at 298.15K	-268.852043
Nuclear repulsion energy	263.856617

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HSEh1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3608	3431	2.23
2	A	3604	3427	0.22
3	A	3512	3340	1.48
4	A	3510	3338	6.80
5	A	3149	2994	37.37
6	A	3143	2989	35.49
7	A	3121	2968	13.44
8	A	3085	2933	53.54
9	A	3076	2925	8.78
10	A	3058	2908	28.07
11	A	2958	2813	120.74
12	A	2937	2793	77.61
13	A	1699	1616	42.51
14	A	1681	1598	51.01
15	A	1541	1465	4.36
16	A	1536	1461	8.76
17	A	1526	1451	5.05
18	A	1506	1432	2.50
19	A	1456	1384	1.32
20	A	1448	1377	11.30
21	A	1437	1367	3.08
22	A	1409	1340	14.07
23	A	1360	1294	1.41
24	A	1321	1256	1.07
25	A	1305	1241	2.52
26	A	1279	1216	1.51
27	A	1210	1151	5.69
28	A	1177	1119	8.09
29	A	1129	1074	2.42
30	A	1090	1037	6.24
31	A	1086	1033	1.35
32	A	1029	979	1.14
33	A	1000	951	31.46
34	A	948	901	35.22
35	A	935	889	53.70
36	A	886	842	149.69
37	A	833	792	21.46
38	A	775	737	0.89
39	A	630	599	19.28
40	A	451	429	6.32
41	A	388	369	6.65
42	A	349	332	49.43
43	A	290	276	37.02
44	A	286	272	22.62
45	A	241	230	11.12
46	A	217	207	2.36
47	A	149	142	6.07
48	A	85	81	1.06

Unscaled Zero Point Vibrational Energy (zpe) 37222.2 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 35398.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31G*

A	B	C
0.18877	0.07401	0.06413

See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.916	-0.659	-0.656
H2	1.914	0.142	-1.284
H3	2.882	-0.967	-0.566
C4	-2.415	-0.334	-0.135
H5	-3.031	-1.161	-0.498
H6	-2.805	-0.027	0.842
H7	-2.542	0.492	-0.838
N8	0.045	1.500	-0.350
H9	0.643	2.204	0.081
H10	-0.876	1.925	-0.404
C11	-0.940	-0.760	-0.029
H12	-0.878	-1.625	0.640
H13	-0.564	-1.063	-1.008
C14	1.426	-0.211	0.652
H15	2.053	0.576	1.105
H16	1.424	-1.068	1.332
C17	-0.003	0.322	0.528
H18	-0.350	0.585	1.542

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0180	1.0173	4.3751	4.9754	4.9936	4.6083	2.8736	3.2188	3.8125	2.9265	3.2284	2.5380	1.4666	2.1551	2.0883	2.4594	3.3930
H2	1.0180		1.6376	4.5046	5.1741	5.1787	4.4920	2.4916	2.7798	3.4253	3.2460	3.8237	2.7700	2.0269	2.4317	2.9234	2.6440	3.6475
H3	1.0173	1.6376		5.3524	5.9165	5.9338	5.6233	3.7658	3.9353	4.7443	3.8653	4.0033	3.4757	2.0434	2.4212	2.3958	3.3441	4.1590
C4	4.3751	4.5046	5.3524		1.0933	1.0957	1.0926	3.0766	3.9803	2.7473	1.5390	2.1518	2.1726	3.9230	4.7257	4.1751	2.5861	2.8148
H5	4.9754	5.1741	5.9165	1.0933		1.7700	1.7577	4.0706	5.0160	3.7658	2.1799	2.4786	2.5207	4.7000	5.6067	4.8171	3.5241	3.7946
H6	4.9936	5.1787	5.9338	1.0957	1.7700		1.7784	3.4465	4.1770	3.0147	2.1848	2.5116	3.0849	4.2394	4.9025	4.3829	2.8409	2.6255
H7	4.6083	4.4920	5.6233	1.0926	1.7577	1.7784		2.8193	3.7310	2.2402	2.1883	3.0719	2.5218	4.2965	4.9899	4.7827	2.8881	3.2374
N8	2.8736	2.4916	3.7658	3.0766	4.0706	3.4465	2.8193		1.0191	1.0154	2.4866	3.4061	2.7159	2.4162	2.6465	3.3655	1.4705	2.1388
H9	3.2188	2.7798	3.9353	3.9803	5.0160	4.1770	3.7310	1.0191		1.6186	3.3622	4.1581	3.6495	2.6019	2.3847	3.5889	2.0396	2.3963
H10	3.8125	3.4253	4.7443	2.7473	3.7658	3.0147	2.2402	1.0154	1.6186		2.7119	3.7007	3.0645	3.3127	3.5602	4.1547	2.0495	2.4211
C11	2.9265	3.2460	3.8653	1.5390	2.1799	2.1848	2.1883	2.4866	3.3622	2.7119		1.0953	1.0915	2.5227	3.4685	2.7454	1.5358	2.1505
H12	3.2284	3.8237	4.0033	2.1518	2.4786	2.5116	3.0719	3.4061	4.1581	3.7007	1.0953		1.7686	2.7038	3.6952	2.4679	2.1376	2.4449
H13	2.5380	2.7700	3.4757	2.1726	2.5207	3.0849	2.5218	2.7159	3.6495	3.0645	1.0915	1.7686		2.7279	3.7419	3.0705	2.1429	3.0435
C14	1.4666	2.0269	2.0434	3.9230	4.7000	4.2394	4.2965	2.4162	2.6019	3.3127	2.5227	2.7038	2.7279		1.1035	1.0943	1.5303	2.1398
H15	2.1551	2.4317	2.4212	4.7257	5.6067	4.9025	4.9899	2.6465	2.3847	3.5602	3.4685	3.6952	3.7419	1.1035		1.7746	2.1508	2.4422
H16	2.0883	2.9234	2.3958	4.1751	4.8171	4.3829	4.7827	3.3655	3.5889	4.1547	2.7454	2.4679	3.0705	1.0943	1.7746		2.1483	2.4335
C17	2.4594	2.6440	3.3441	2.5861	3.5241	2.8409	2.8881	1.4705	2.0396	2.0495	1.5358	2.1376	2.1429	1.5303	2.1508	2.1483		1.1033
H18	3.3930	3.6475	4.1590	2.8148	3.7946	2.6255	3.2374	2.1388	2.3963	2.4211	2.1505	2.4449	3.0435	2.1398	2.4422	2.4335	1.1033

picture of 1,2-Butanediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	H15	113.213	N1	C14	H16	108.393
N1	C14	C17	110.283	H2	N1	H3	107.142
H2	N1	C14	107.968	H3	N1	C14	109.366
C4	C11	H12	108.360	C4	C11	H13	110.203
C4	C11	C17	114.507	H5	C4	H6	107.923
H5	C4	H7	107.055	H5	C4	C11	110.676
H6	C4	H7	108.726	H6	C4	C11	110.923
H7	C4	C11	111.390	N8	C17	C11	111.597
N8	C17	C14	107.243	N8	C17	H18	111.605
H9	N8	H10	105.420	H9	N8	C17	108.665
H10	N8	C17	109.716	C11	C17	C14	110.730
C11	C17	H18	108.031	H12	C11	H13	107.956
H12	C11	C17	107.491	H13	C11	C17	108.109
C14	C17	H18	107.577	H15	C14	H16	107.695
H15	C14	C17	108.406	H16	C14	C17	108.736

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.759
2	H	0.334
3	H	0.312
4	C	-0.532
5	H	0.176
6	H	0.163
7	H	0.162
8	N	-0.768
9	H	0.314
10	H	0.323
11	C	-0.295
12	H	0.159
13	H	0.195
14	C	-0.175
15	H	0.125
16	H	0.161
17	C	-0.026
18	H	0.131

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.038	1.546	1.238	1.981
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.198	0.488	0.768
y	0.488	-38.213	-0.344
z	0.768	-0.344	-40.538

Traceless
	x	y	z
x	4.177	0.488	0.768
y	0.488	-0.345	-0.344
z	0.768	-0.344	-3.832

Polar
3z²-r²	-7.665
x²-y²	3.015
xy	0.488
xz	0.768
yz	-0.344

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.487	-0.018	0.120
y	-0.018	8.130	-0.090
z	0.120	-0.090	7.796

<r²> (average value of r²) Å²

<r²>	203.793
(<r²>)^1/2	14.276

All results from a given calculation for C₄H₁₂N₂ (1,2-Butanediamine)

using model chemistry: HSEh1PBE/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
	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. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. 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
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C4H12N2 (1,2-Butanediamine)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₄H₁₂N₂ (1,2-Butanediamine)