CCCBDB calculation results Page

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

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-269.174655
Energy at 298.15K	-269.189359
HF Energy	-269.174655
Nuclear repulsion energy	263.521285

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 wB97X-D/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3628	3471	6.52
2	A	3623	3466	2.40
3	A	3542	3388	0.46
4	A	3541	3387	3.49
5	A	3127	2992	43.22
6	A	3123	2987	37.59
7	A	3101	2967	8.39
8	A	3074	2941	43.34
9	A	3066	2933	10.55
10	A	3045	2913	31.26
11	A	2966	2837	114.69
12	A	2949	2821	51.29
13	A	1659	1587	42.48
14	A	1647	1576	44.44
15	A	1515	1449	7.12
16	A	1509	1443	7.92
17	A	1500	1435	6.50
18	A	1486	1421	1.39
19	A	1438	1375	0.65
20	A	1433	1370	8.28
21	A	1412	1351	5.82
22	A	1400	1339	12.35
23	A	1352	1293	1.50
24	A	1308	1251	1.15
25	A	1290	1234	2.78
26	A	1268	1213	1.86
27	A	1205	1153	3.19
28	A	1164	1113	5.78
29	A	1116	1067	5.08
30	A	1080	1033	5.37
31	A	1069	1023	2.70
32	A	1020	975	3.10
33	A	987	944	18.10
34	A	928	888	10.73
35	A	897	858	55.57
36	A	842	805	124.88
37	A	814	779	36.78
38	A	769	735	1.15
39	A	629	601	18.50
40	A	450	431	4.86
41	A	386	369	2.15
42	A	335	321	18.63
43	A	268	257	53.72
44	A	260	249	11.32
45	A	231	221	8.36
46	A	209	200	2.09
47	A	138	132	3.43
48	A	49	47	0.62

Unscaled Zero Point Vibrational Energy (zpe) 36922.5 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 35320.0 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 wB97X-D/aug-cc-pVTZ

A	B	C
0.18836	0.07351	0.06332

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.996	-0.617	-0.631
H2	1.890	0.152	-1.282
H3	2.985	-0.806	-0.544
C4	-2.416	-0.344	-0.102
H5	-3.048	-1.166	-0.437
H6	-2.752	-0.052	0.895
H7	-2.602	0.491	-0.779
N8	0.010	1.502	-0.324
H9	0.492	2.249	0.161
H10	-0.928	1.838	-0.496
C11	-0.948	-0.759	-0.093
H12	-0.841	-1.675	0.493
H13	-0.614	-0.995	-1.102
C14	1.426	-0.221	0.653
H15	2.011	0.565	1.154
H16	1.427	-1.085	1.322
C17	-0.011	0.288	0.506
H18	-0.373	0.508	1.520

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0135	1.0105	4.4518	5.0774	5.0199	4.7321	2.9207	3.3324	3.8209	2.9968	3.2296	2.6794	1.4596	2.1414	2.0870	2.4783	3.3929
H2	1.0135		1.6315	4.4925	5.1805	5.1323	4.5332	2.5052	2.9041	3.3771	3.2100	3.7348	2.7609	2.0245	2.4740	2.9196	2.6135	3.6202
H3	1.0105	1.6315		5.4383	6.0445	5.9630	5.7404	3.7717	4.0053	4.7229	3.9595	4.0580	3.6474	2.0501	2.3895	2.4462	3.3578	4.1553
C4	4.4518	4.4925	5.4383		1.0898	1.0922	1.0914	3.0563	3.9050	2.6703	1.5246	2.1455	2.1606	3.9173	4.6906	4.1641	2.5595	2.7437
H5	5.0774	5.1805	6.0445	1.0898		1.7619	1.7499	4.0596	4.9549	3.6771	2.1660	2.4482	2.5283	4.7010	5.5789	4.8088	3.4967	3.7132
H6	5.0199	5.1323	5.9630	1.0922	1.7619		1.7665	3.3961	4.0450	2.9726	2.1750	2.5395	3.0740	4.1893	4.8105	4.3261	2.7899	2.5227
H7	4.7321	4.5332	5.7404	1.0914	1.7499	1.7665		2.8372	3.6804	2.1668	2.1834	3.0674	2.5027	4.3340	5.0023	4.8090	2.8988	3.2017
N8	2.9207	2.5052	3.7717	3.0563	4.0596	3.3961	2.8372		1.0129	1.0112	2.4664	3.3886	2.6886	2.4349	2.6587	3.3774	1.4701	2.1298
H9	3.3324	2.9041	4.0053	3.9050	4.9549	4.0450	3.6804	1.0129		1.6179	3.3447	4.1573	3.6526	2.6860	2.4759	3.6515	2.0531	2.3721
H10	3.8209	3.3771	4.7229	2.6703	3.6771	2.9726	2.1668	1.0112	1.6179		2.6281	3.6504	2.9140	3.3321	3.6033	4.1704	2.0604	2.4779
C11	2.9968	3.2100	3.9595	1.5246	2.1660	2.1750	2.1834	2.4664	3.3447	2.6281		1.0924	1.0889	2.5467	3.4739	2.7839	1.5278	2.1305
H12	3.2296	3.7348	4.0580	2.1455	2.4482	2.5395	3.0674	3.3886	4.1573	3.6504	1.0924		1.7483	2.6982	3.6865	2.4858	2.1316	2.4579
H13	2.6794	2.7609	3.6474	2.1606	2.5283	3.0740	2.5027	2.6886	3.6526	2.9140	1.0889	1.7483		2.8006	3.7971	3.1701	2.1438	3.0322
C14	1.4596	2.0245	2.0501	3.9173	4.7010	4.1893	4.3340	2.4349	2.6860	3.3321	2.5467	2.6982	2.8006		1.1005	1.0924	1.5321	2.1270
H15	2.1414	2.4740	2.3895	4.6906	5.5789	4.8105	5.0023	2.6587	2.4759	3.6033	3.4739	3.6865	3.7971	1.1005		1.7580	2.1417	2.4135
H16	2.0870	2.9196	2.4462	4.1641	4.8088	4.3261	4.8090	3.3774	3.6515	4.1704	2.7839	2.4858	3.1701	1.0924	1.7580		2.1492	2.4123
C17	2.4783	2.6135	3.3578	2.5595	3.4967	2.7899	2.8988	1.4701	2.0531	2.0604	1.5278	2.1316	2.1438	1.5321	2.1417	2.1492		1.0996
H18	3.3929	3.6202	4.1553	2.7437	3.7132	2.5227	3.2017	2.1298	2.3721	2.4779	2.1305	2.4579	3.0322	2.1270	2.4135	2.4123	1.0996

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	112.784	N1	C14	H16	108.883
N1	C14	C17	111.842	H2	N1	H3	107.421
H2	N1	C14	108.546	H3	N1	C14	110.879
C4	C11	H12	109.016	C4	C11	H13	110.416
C4	C11	C17	113.970	H5	C4	H6	107.696
H5	C4	H7	106.692	H5	C4	C11	110.786
H6	C4	H7	107.992	H6	C4	C11	111.360
H7	C4	C11	112.090	N8	C17	C11	110.699
N8	C17	C14	108.378	N8	C17	H18	111.129
H9	N8	H10	106.132	H9	N8	C17	110.192
H10	N8	C17	110.915	C11	C17	C14	112.665
C11	C17	H18	107.233	H12	C11	H13	106.549
H12	C11	C17	107.727	H13	C11	C17	108.868
C14	C17	H18	106.688	H15	C14	H16	106.580
H15	C14	C17	107.756	H16	C14	C17	108.799

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.486
2	H	0.070
3	H	0.010
4	C	-1.032
5	H	0.229
6	H	0.271
7	H	0.287
8	N	-0.608
9	H	0.023
10	H	0.077
11	C	-0.520
12	H	0.256
13	H	0.276
14	C	-0.379
15	H	0.206
16	H	0.252
17	C	0.734
18	H	0.332

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

	x	y	z	Total
	0.025	1.201	1.275	1.751
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.285	0.395	1.083
y	0.395	-39.209	-0.412
z	1.083	-0.412	-41.167

Traceless
	x	y	z
x	3.903	0.395	1.083
y	0.395	-0.482	-0.412
z	1.083	-0.412	-3.420

Polar
3z²-r²	-6.840
x²-y²	2.923
xy	0.395
xz	1.083
yz	-0.412

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

	x	y	z
x	11.445	0.035	-0.003
y	0.035	10.067	0.069
z	-0.003	0.069	9.698

<r²> (average value of r²) Å²

<r²>	205.809
(<r²>)^1/2	14.346

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

using model chemistry: wB97X-D/aug-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
	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: wB97X-D/aug-cc-pVTZ

States and conformations

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