CCCBDB calculation results Page

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

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-264.085662
Energy at 298.15K	-264.100466
Nuclear repulsion energy	260.639708

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 HF/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4091	3340	4.56
2	A	4090	3339	2.34
3	A	3907	3190	5.05
4	A	3904	3187	5.04
5	A	3753	3065	3.31
6	A	3750	3062	1.81
7	A	3737	3051	0.23
8	A	3689	3012	7.12
9	A	3623	2958	1.67
10	A	3583	2925	18.40
11	A	3568	2913	2.29
12	A	3560	2906	9.34
13	A	2023	1652	5.60
14	A	1999	1632	7.32
15	A	1848	1509	1.72
16	A	1842	1504	1.61
17	A	1839	1501	1.47
18	A	1811	1479	0.24
19	A	1755	1433	0.18
20	A	1730	1413	0.58
21	A	1715	1401	13.85
22	A	1666	1360	27.75
23	A	1603	1309	18.78
24	A	1533	1252	3.00
25	A	1525	1245	2.69
26	A	1488	1215	0.51
27	A	1416	1156	10.21
28	A	1374	1122	13.24
29	A	1303	1064	2.88
30	A	1286	1050	2.89
31	A	1268	1036	0.85
32	A	1214	991	13.83
33	A	1176	961	22.83
34	A	1138	929	51.30
35	A	1111	907	16.03
36	A	1032	843	49.08
37	A	972	794	6.62
38	A	904	738	0.83
39	A	686	560	11.34
40	A	477	389	3.52
41	A	416	340	2.83
42	A	356	291	21.44
43	A	293	239	19.77
44	A	281	230	58.56
45	A	249	203	8.82
46	A	221	180	8.23
47	A	134	109	5.76
48	A	76	62	0.89

Unscaled Zero Point Vibrational Energy (zpe) 43504.6 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 35521.5 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 HF/STO-3G

A	B	C
0.18157	0.07234	0.06207

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

Geometric Data calculated at HF/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.963	-0.676	-0.640
H2	1.849	0.125	-1.282
H3	2.984	-0.793	-0.536
C4	-2.440	-0.349	-0.089
H5	-3.048	-1.169	-0.459
H6	-2.770	-0.111	0.918
H7	-2.626	0.513	-0.722
N8	0.061	1.526	-0.359
H9	0.545	2.264	0.179
H10	-0.897	1.889	-0.481
C11	-0.951	-0.750	-0.100
H12	-0.831	-1.671	0.467
H13	-0.630	-0.953	-1.119
C14	1.430	-0.233	0.675
H15	2.049	0.545	1.136
H16	1.420	-1.086	1.355
C17	-0.011	0.318	0.516
H18	-0.383	0.572	1.516

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0329	1.0332	4.4491	5.0384	5.0148	4.7408	2.9235	3.3650	3.8449	2.9642	3.1661	2.6510	1.4864	2.1566	2.1080	2.4943	3.4221
H2	1.0329		1.6400	4.4764	5.1311	5.1214	4.5258	2.4521	2.9000	3.3606	3.1623	3.6698	2.7075	2.0334	2.4627	2.9337	2.5942	3.6071
H3	1.0332	1.6400		5.4604	6.0443	5.9742	5.7629	3.7361	3.9758	4.7183	3.9591	4.0416	3.6640	2.0481	2.3364	2.4714	3.3637	4.1730
C4	4.4491	4.4764	5.4604		1.0858	1.0863	1.0854	3.1371	3.9758	2.7457	1.5422	2.1549	2.1682	3.9467	4.7385	4.1869	2.5902	2.7670
H5	5.0384	5.1311	6.0443	1.0858		1.7586	1.7539	4.1155	5.0099	3.7381	2.1686	2.4542	2.5159	4.7137	5.6093	4.8233	3.5191	3.7464
H6	5.0148	5.1214	5.9742	1.0863	1.7586		1.7607	3.5105	4.1442	3.0760	2.1807	2.5289	3.0721	4.2094	4.8689	4.3246	2.8208	2.5541
H7	4.7408	4.5258	5.7629	1.0854	1.7539	1.7607		2.8940	3.7323	2.2220	2.1882	3.0663	2.5079	4.3545	5.0310	4.8211	2.8993	3.1691
N8	2.9235	2.4521	3.7361	3.1371	4.1155	3.5105	2.8940		1.0334	1.0316	2.5045	3.4204	2.6833	2.4578	2.6748	3.4077	1.4933	2.1499
H9	3.3650	2.9000	3.9758	3.9758	5.0099	4.1442	3.7323	1.0334		1.6299	3.3763	4.1783	3.6621	2.6953	2.4771	3.6569	2.0514	2.3472
H10	3.8449	3.3606	4.7183	2.7457	3.7381	3.0760	2.2220	1.0316	1.6299		2.6668	3.6840	2.9245	3.3552	3.6202	4.1945	2.0604	2.4464
C11	2.9642	3.1623	3.9591	1.5422	2.1686	2.1807	2.1882	2.5045	3.3763	2.6668		1.0878	1.0870	2.5571	3.4937	2.8023	1.5504	2.1643
H12	3.1661	3.6698	4.0416	2.1549	2.4542	2.5289	3.0663	3.4204	4.1783	3.6840	1.0878		1.7523	2.6882	3.6952	2.4901	2.1520	2.5167
H13	2.6510	2.7075	3.6640	2.1682	2.5159	3.0721	2.5079	2.6833	3.6621	2.9245	1.0870	1.7523		2.8250	3.8085	3.2156	2.1611	3.0545
C14	1.4864	2.0334	2.0481	3.9467	4.7137	4.2094	4.3545	2.4578	2.6953	3.3552	2.5571	2.6882	2.8250		1.0956	1.0911	1.5517	2.1552
H15	2.1566	2.4627	2.3364	4.7385	5.6093	4.8689	5.0310	2.6748	2.4771	3.6202	3.4937	3.6952	3.8085	1.0956		1.7617	2.1639	2.4622
H16	2.1080	2.9337	2.4714	4.1869	4.8233	4.3246	4.8211	3.4077	3.6569	4.1945	2.8023	2.4901	3.2156	1.0911	1.7617		2.1740	2.4555
C17	2.4943	2.5942	3.3637	2.5902	3.5191	2.8208	2.8993	1.4933	2.0514	2.0604	1.5504	2.1520	2.1611	1.5517	2.1639	2.1740		1.0969
H18	3.4221	3.6071	4.1730	2.7670	3.7464	2.5541	3.1691	2.1499	2.3472	2.4464	2.1643	2.5167	3.0545	2.1552	2.4622	2.4555	1.0969

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	112.409	N1	C14	H16	108.775
N1	C14	C17	110.356	H2	N1	H3	105.082
H2	N1	C14	106.240	H3	N1	C14	107.390
C4	C11	H12	108.811	C4	C11	H13	109.894
C4	C11	C17	113.760	H5	C4	H6	108.116
H5	C4	H7	107.762	H5	C4	C11	109.995
H6	C4	H7	108.334	H6	C4	C11	110.928
H7	C4	C11	111.583	N8	C17	C11	110.727
N8	C17	C14	107.626	N8	C17	H18	111.283
H9	N8	H10	104.243	H9	N8	C17	107.157
H10	N8	C17	107.982	C11	C17	C14	111.034
C11	C17	H18	108.463	H12	C11	H13	107.366
H12	C11	C17	108.029	H13	C11	C17	108.774
C14	C17	H18	107.678	H15	C14	H16	107.344
H15	C14	C17	108.421	H16	C14	C17	109.460

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken
1	N	-0.386
2	H	0.163
3	H	0.141
4	C	-0.181
5	H	0.062
6	H	0.054
7	H	0.054
8	N	-0.392
9	H	0.140
10	H	0.147
11	C	-0.098
12	H	0.057
13	H	0.074
14	C	-0.020
15	H	0.037
16	H	0.058
17	C	0.054
18	H	0.037

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

	x	y	z	Total
	-0.071	1.564	1.653	2.277
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.724	0.928	1.021
y	0.928	-37.118	0.170
z	1.021	0.170	-38.336

Traceless
	x	y	z
x	4.003	0.928	1.021
y	0.928	-1.088	0.170
z	1.021	0.170	-2.915

Polar
3z²-r²	-5.830
x²-y²	3.394
xy	0.928
xz	1.021
yz	0.170

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

	x	y	z
x	4.970	-0.120	0.134
y	-0.120	4.292	-0.214
z	0.134	-0.214	3.951

<r²> (average value of r²) Å²

<r²>	207.781
(<r²>)^1/2	14.415

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

using model chemistry: HF/STO-3G

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: HF/STO-3G

States and conformations

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