CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311+G(3df,2p)

	hartrees
Energy at 0K	-269.253322
Energy at 298.15K	-269.268026
Nuclear repulsion energy	262.370812

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/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3584	3466	5.94
2	A	3579	3461	1.85
3	A	3504	3388	3.02
4	A	3501	3386	0.56
5	A	3087	2986	42.92
6	A	3079	2977	39.53
7	A	3060	2959	11.30
8	A	3037	2937	42.79
9	A	3025	2926	10.94
10	A	3014	2914	29.86
11	A	2923	2826	127.75
12	A	2907	2811	45.62
13	A	1652	1598	39.19
14	A	1637	1583	41.92
15	A	1512	1463	6.42
16	A	1509	1459	8.01
17	A	1502	1452	4.38
18	A	1485	1436	1.67
19	A	1426	1379	10.03
20	A	1419	1372	1.54
21	A	1413	1367	1.33
22	A	1383	1338	14.37
23	A	1347	1303	2.20
24	A	1304	1261	1.16
25	A	1285	1243	2.26
26	A	1256	1215	2.10
27	A	1189	1150	2.98
28	A	1145	1107	5.51
29	A	1095	1059	3.36
30	A	1066	1031	6.83
31	A	1048	1014	3.03
32	A	1006	973	1.75
33	A	968	936	19.88
34	A	909	879	9.83
35	A	887	857	55.55
36	A	831	803	128.99
37	A	804	777	40.96
38	A	765	740	2.70
39	A	618	597	19.36
40	A	443	428	4.95
41	A	376	364	2.47
42	A	331	320	20.89
43	A	264	255	47.04
44	A	258	250	11.95
45	A	232	225	7.12
46	A	216	209	3.74
47	A	138	134	3.81
48	A	88	85	0.62

Unscaled Zero Point Vibrational Energy (zpe) 36555.2 cm^-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 35348.9 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/6-311+G(3df,2p)

A	B	C
0.18729	0.07258	0.06255

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

Geometric Data calculated at B3LYP/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.989	-0.623	-0.631
H2	1.924	0.146	-1.289
H3	2.964	-0.877	-0.542
C4	-2.421	-0.349	-0.098
H5	-3.047	-1.164	-0.463
H6	-2.768	-0.092	0.906
H7	-2.612	0.508	-0.747
N8	0.014	1.505	-0.329
H9	0.501	2.259	0.145
H10	-0.921	1.838	-0.523
C11	-0.946	-0.756	-0.094
H12	-0.831	-1.676	0.485
H13	-0.614	-0.985	-1.107
C14	1.428	-0.215	0.656
H15	2.015	0.573	1.157
H16	1.427	-1.077	1.327
C17	-0.010	0.295	0.509
H18	-0.368	0.514	1.528

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0136	1.0118	4.4500	5.0672	5.0269	4.7391	2.9185	3.3345	3.8124	2.9865	3.2101	2.6708	1.4616	2.1507	2.0866	2.4768	3.3918
H2	1.0136		1.6387	4.5319	5.2059	5.1851	4.5824	2.5332	2.9234	3.3978	3.2368	3.7486	2.7844	2.0391	2.4846	2.9298	2.6445	3.6498
H3	1.0118	1.6387		5.4288	6.0180	5.9641	5.7492	3.7977	4.0466	4.7400	3.9377	4.0119	3.6240	2.0574	2.4272	2.4281	3.3648	4.1619
C4	4.4500	4.5319	5.4288		1.0907	1.0927	1.0920	3.0695	3.9234	2.6852	1.5297	2.1512	2.1648	3.9247	4.7007	4.1673	2.5686	2.7569
H5	5.0672	5.2059	6.0180	1.0907		1.7613	1.7509	4.0637	4.9667	3.6784	2.1714	2.4639	2.5225	4.7097	5.5909	4.8194	3.5070	3.7356
H6	5.0269	5.1851	5.9641	1.0927	1.7613		1.7649	3.4374	4.0973	3.0290	2.1818	2.5375	3.0802	4.2058	4.8351	4.3300	2.8136	2.5522
H7	4.7391	4.5824	5.7492	1.0920	1.7509	1.7649		2.8403	3.6807	2.1623	2.1907	3.0756	2.5203	4.3378	5.0034	4.8092	2.8977	3.1952
N8	2.9185	2.5332	3.7977	3.0695	4.0637	3.4374	2.8403		1.0139	1.0121	2.4680	3.3906	2.6840	2.4347	2.6604	3.3774	1.4723	2.1391
H9	3.3345	2.9234	4.0466	3.9234	4.9667	4.0973	3.6807	1.0139		1.6266	3.3524	4.1677	3.6514	2.6908	2.4820	3.6587	2.0615	2.3902
H10	3.8124	3.3978	4.7400	2.6852	3.6784	3.0290	2.1623	1.0121	1.6266		2.6291	3.6565	2.8991	3.3355	3.6117	4.1757	2.0684	2.5033
C11	2.9865	3.2368	3.9377	1.5297	2.1714	2.1818	2.1907	2.4680	3.3524	2.6291		1.0930	1.0901	2.5485	3.4780	2.7847	1.5316	2.1392
H12	3.2101	3.7486	4.0119	2.1512	2.4639	2.5375	3.0756	3.3906	4.1677	3.6565	1.0930		1.7486	2.6961	3.6883	2.4830	2.1352	2.4688
H13	2.6708	2.7844	3.6240	2.1648	2.5225	3.0802	2.5203	2.6840	3.6514	2.8991	1.0901	1.7486		2.8061	3.8029	3.1776	2.1486	3.0410
C14	1.4616	2.0391	2.0574	3.9247	4.7097	4.2058	4.3378	2.4347	2.6908	3.3355	2.5485	2.6961	2.8061		1.1019	1.0927	1.5327	2.1254
H15	2.1507	2.4846	2.4272	4.7007	5.5909	4.8351	5.0034	2.6604	2.4820	3.6117	3.4780	3.6883	3.8029	1.1019		1.7597	2.1432	2.4119
H16	2.0866	2.9298	2.4281	4.1673	4.8194	4.3300	4.8092	3.3774	3.6587	4.1757	2.7847	2.4830	3.1776	1.0927	1.7597		2.1484	2.4071
C17	2.4768	2.6445	3.3648	2.5686	3.5070	2.8136	2.8977	1.4723	2.0615	2.0684	1.5316	2.1352	2.1486	1.5327	2.1432	2.1484		1.1016
H18	3.3918	3.6498	4.1619	2.7569	3.7356	2.5522	3.1952	2.1391	2.3902	2.5033	2.1392	2.4688	3.0410	2.1254	2.4119	2.4071	1.1016

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	113.316	N1	C14	H16	108.685
N1	C14	C17	111.600	H2	N1	H3	108.005
H2	N1	C14	109.605	H3	N1	C14	111.271
C4	C11	H12	109.077	C4	C11	H13	110.319
C4	C11	C17	114.076	H5	C4	H6	107.539
H5	C4	H7	106.675	H5	C4	C11	110.803
H6	C4	H7	107.773	H6	C4	C11	111.514
H7	C4	C11	112.284	N8	C17	C11	110.476
N8	C17	C14	108.219	N8	C17	H18	111.609
H9	N8	H10	106.807	H9	N8	C17	110.676
H10	N8	C17	111.379	C11	C17	C14	112.541
C11	C17	H18	107.539	H12	C11	H13	106.441
H12	C11	C17	107.711	H13	C11	C17	108.909
C14	C17	H18	106.426	H15	C14	H16	106.604
H15	C14	C17	107.759	H16	C14	C17	108.674

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	N	-0.796
2	H	0.225
3	H	0.189
4	C	-0.509
5	H	0.142
6	H	0.145
7	H	0.145
8	N	-0.808
9	H	0.204
10	H	0.195
11	C	-0.134
12	H	0.134
13	H	0.158
14	C	0.087
15	H	0.118
16	H	0.141
17	C	0.243
18	H	0.120

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

	x	y	z	Total
	0.043	1.129	1.276	1.705
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	11.611	0.033	0.014
y	0.033	10.110	0.079
z	0.014	0.079	9.700

<r²> (average value of r²) Å²

<r²>	208.255
(<r²>)^1/2	14.431

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

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