CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-49.616299
Energy at 298.15K	-49.630948
Nuclear repulsion energy	150.454778

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 B3LYP/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3566	3444	1.02
2	A	3562	3440	0.32
3	A	3476	3357	4.33
4	A	3474	3355	3.46
5	A	3122	3015	64.24
6	A	3100	2993	63.18
7	A	3086	2980	34.22
8	A	3062	2957	68.48
9	A	3049	2945	11.66
10	A	3029	2925	38.85
11	A	2945	2844	145.42
12	A	2924	2824	76.30
13	A	1675	1617	41.43
14	A	1655	1599	42.42
15	A	1509	1457	8.58
16	A	1508	1457	5.15
17	A	1500	1448	5.59
18	A	1479	1428	2.29
19	A	1431	1382	0.77
20	A	1422	1373	10.76
21	A	1410	1362	3.70
22	A	1379	1331	14.49
23	A	1334	1288	2.59
24	A	1298	1253	1.13
25	A	1279	1235	1.53
26	A	1251	1209	1.60
27	A	1184	1144	6.76
28	A	1141	1102	8.43
29	A	1091	1054	1.49
30	A	1067	1030	5.51
31	A	1049	1013	3.43
32	A	1002	967	3.57
33	A	967	934	39.00
34	A	926	894	65.39
35	A	918	886	38.15
36	A	871	841	111.40
37	A	811	783	12.21
38	A	748	723	0.20
39	A	610	589	19.56
40	A	430	415	7.02
41	A	372	360	5.49
42	A	333	321	42.14
43	A	275	265	51.67
44	A	273	264	18.06
45	A	232	224	7.60
46	A	211	204	2.51
47	A	141	136	5.22
48	A	85	82	0.64

Unscaled Zero Point Vibrational Energy (zpe) 36629.2 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 35372.8 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 B3LYP/CEP-31G*

A	B	C
0.18314	0.07162	0.06183

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.988	-0.644	-0.650
H2	1.890	0.153	-1.288
H3	2.990	-0.837	-0.562
C4	-2.437	-0.353	-0.102
H5	-3.074	-1.181	-0.458
H6	-2.787	-0.070	0.908
H7	-2.621	0.503	-0.777
N8	0.029	1.507	-0.340
H9	0.497	2.265	0.169
H10	-0.926	1.833	-0.511
C11	-0.945	-0.775	-0.086
H12	-0.840	-1.699	0.511
H13	-0.600	-1.015	-1.104
C14	1.448	-0.227	0.665
H15	2.053	0.567	1.162
H16	1.449	-1.102	1.341
C17	-0.004	0.291	0.525
H18	-0.368	0.522	1.552

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0256	1.0244	4.4678	5.0938	5.0553	4.7509	2.9257	3.3706	3.8275	2.9894	3.2338	2.6535	1.4815	2.1807	2.1134	2.4946	3.4293
H2	1.0256		1.6484	4.5146	5.2067	5.1716	4.5529	2.4888	2.9201	3.3702	3.2159	3.7575	2.7566	2.0382	2.4899	2.9467	2.6255	3.6469
H3	1.0244	1.6484		5.4676	6.0747	6.0101	5.7725	3.7825	4.0464	4.7401	3.9641	4.0697	3.6354	2.0622	2.4123	2.4630	3.3786	4.1941
C4	4.4678	4.5146	5.4676		1.1039	1.1061	1.1056	3.0981	3.9414	2.6887	1.5503	2.1770	2.1942	3.9622	4.7537	4.2123	2.5941	2.7890
H5	5.0938	5.2067	6.0747	1.1039		1.7839	1.7736	4.1076	5.0022	3.7019	2.1991	2.4897	2.5621	4.7563	5.6535	4.8682	3.5444	3.7760
H6	5.0553	5.1716	6.0101	1.1061	1.7839		1.7879	3.4609	4.0968	3.0167	2.2086	2.5696	3.1181	4.2452	4.8879	4.3812	2.8327	2.5717
H7	4.7509	4.5529	5.7725	1.1056	1.7736	1.7879		2.8673	3.7037	2.1704	2.2179	3.1117	2.5485	4.3784	5.0598	4.8607	2.9310	3.2396
N8	2.9257	2.4888	3.7825	3.0981	4.1076	3.4609	2.8673		1.0259	1.0243	2.4942	3.4295	2.7096	2.4559	2.6891	3.4132	1.4928	2.1694
H9	3.3706	2.9201	4.0464	3.9414	5.0022	4.0968	3.7037	1.0259		1.6353	3.3744	4.1980	3.6859	2.7139	2.5079	3.6907	2.0675	2.3872
H10	3.8275	3.3702	4.7401	2.6887	3.7019	3.0167	2.1704	1.0243	1.6353		2.6427	3.6787	2.9278	3.3569	3.6435	4.2060	2.0747	2.5071
C11	2.9894	3.2159	3.9641	1.5503	2.1991	2.2086	2.2179	2.4942	3.3744	2.6427		1.1056	1.1011	2.5675	3.5133	2.8063	1.5481	2.1670
H12	3.2338	3.7575	4.0697	2.1770	2.4897	2.5696	3.1117	3.4295	4.1980	3.6787	1.1056		1.7702	2.7252	3.7319	2.5068	2.1592	2.4979
H13	2.6535	2.7566	3.6354	2.1942	2.5621	3.1181	2.5485	2.7096	3.6859	2.9278	1.1011	1.7702		2.8190	3.8307	3.1914	2.1719	3.0770
C14	1.4815	2.0382	2.0622	3.9622	4.7563	4.2452	4.3784	2.4559	2.7139	3.3569	2.5675	2.7252	2.8190		1.1149	1.1057	1.5480	2.1560
H15	2.1807	2.4899	2.4123	4.7537	5.6535	4.8879	5.0598	2.6891	2.5079	3.6435	3.5133	3.7319	3.8307	1.1149		1.7843	2.1699	2.4526
H16	2.1134	2.9467	2.4630	4.2123	4.8682	4.3812	4.8607	3.4132	3.6907	4.2060	2.8063	2.5068	3.1914	1.1057	1.7843		2.1718	2.4464
C17	2.4946	2.6255	3.3786	2.5941	3.5444	2.8327	2.9310	1.4928	2.0675	2.0747	1.5481	2.1592	2.1719	1.5480	2.1699	2.1718		1.1132
H18	3.4293	3.6469	4.1941	2.7890	3.7760	2.5717	3.2396	2.1694	2.3872	2.5071	2.1670	2.4979	3.0770	2.1560	2.4526	2.4464	1.1132

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	113.500	N1	C14	H16	108.668
N1	C14	C17	110.836	H2	N1	H3	107.053
H2	N1	C14	107.373	H3	N1	C14	109.399
C4	C11	H12	108.947	C4	C11	H13	110.548
C4	C11	C17	113.696	H5	C4	H6	107.649
H5	C4	H7	106.775	H5	C4	C11	110.772
H6	C4	H7	107.870	H6	C4	C11	111.387
H7	C4	C11	112.158	N8	C17	C11	110.201
N8	C17	C14	107.721	N8	C17	H18	111.881
H9	N8	H10	105.809	H9	N8	C17	108.934
H10	N8	C17	109.621	C11	C17	C14	112.045
C11	C17	H18	107.911	H12	C11	H13	106.673
H12	C11	C17	107.737	H13	C11	C17	108.967
C14	C17	H18	107.084	H15	C14	H16	106.932
H15	C14	C17	108.041	H16	C14	C17	108.700

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.542
2	H	0.269
3	H	0.253
4	C	-0.443
5	H	0.184
6	H	0.133
7	H	0.121
8	N	-0.589
9	H	0.250
10	H	0.253
11	C	-0.250
12	H	0.114
13	H	0.172
14	C	-0.261
15	H	0.137
16	H	0.131
17	C	-0.084
18	H	0.153

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

	x	y	z	Total
	0.028	1.485	1.493	2.106
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.356	0.570	0.970
y	0.570	-38.338	-0.338
z	0.970	-0.338	-40.326

Traceless
	x	y	z
x	3.976	0.570	0.970
y	0.570	-0.497	-0.338
z	0.970	-0.338	-3.479

Polar
3z²-r²	-6.957
x²-y²	2.982
xy	0.570
xz	0.970
yz	-0.338

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

	x	y	z
x	10.003	-0.095	0.183
y	-0.095	8.196	-0.094
z	0.183	-0.094	7.809

<r²> (average value of r²) Å²

<r²>	174.478
(<r²>)^1/2	13.209

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

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G*

States and conformations

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