CCCBDB calculation results Page

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

Energy calculated at B1B95/aug-cc-pVDZ

	hartrees
Energy at 0K	-269.034583
Energy at 298.15K	-269.049425
Nuclear repulsion energy

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 B1B95/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3629	3476	6.38
2	A	3626	3473	2.18
3	A	3537	3388	0.63
4	A	3536	3387	4.20
5	A	3144	3011	40.37
6	A	3139	3007	37.21
7	A	3117	2986	8.83
8	A	3087	2957	41.80
9	A	3074	2945	13.65
10	A	3052	2923	31.67
11	A	2973	2848	128.10
12	A	2957	2833	47.48
13	A	1642	1573	40.21
14	A	1627	1559	43.93
15	A	1492	1429	5.95
16	A	1488	1426	7.93
17	A	1474	1412	5.42
18	A	1458	1397	2.02
19	A	1430	1370	0.55
20	A	1412	1353	8.12
21	A	1394	1335	3.97
22	A	1373	1316	13.50
23	A	1329	1273	2.00
24	A	1293	1238	0.91
25	A	1276	1223	2.67
26	A	1253	1200	1.54
27	A	1187	1137	3.38
28	A	1160	1111	5.39
29	A	1112	1065	6.15
30	A	1084	1038	1.91
31	A	1067	1022	4.54
32	A	1013	971	3.57
33	A	981	939	16.89
34	A	934	895	15.00
35	A	894	856	48.24
36	A	845	809	108.46
37	A	816	781	43.45
38	A	763	731	2.12
39	A	621	595	17.74
40	A	440	422	4.91
41	A	378	362	1.47
42	A	335	321	17.37
43	A	297	285	19.54
44	A	270	259	49.89
45	A	240	230	10.10
46	A	222	213	0.36
47	A	152	146	1.88
48	A	87	84	1.02

Unscaled Zero Point Vibrational Energy (zpe) 36854.8 cm^-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 35303.2 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 B1B95/aug-cc-pVDZ

A	B	C
0.18940	0.07398	0.06403

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

Geometric Data calculated at B1B95/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.950	-0.613	-0.645
H2	1.836	0.164	-1.288
H3	2.939	-0.821	-0.590
C4	-2.396	-0.334	-0.109
H5	-3.033	-1.152	-0.461
H6	-2.750	-0.042	0.888
H7	-2.567	0.511	-0.788
N8	0.019	1.484	-0.325
H9	0.496	2.243	0.150
H10	-0.921	1.811	-0.513
C11	-0.935	-0.757	-0.076
H12	-0.835	-1.672	0.521
H13	-0.583	-1.002	-1.084
C14	1.426	-0.220	0.653
H15	2.022	0.568	1.151
H16	1.432	-1.091	1.321
C17	-0.005	0.290	0.522
H18	-0.362	0.514	1.544

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0155	1.0124	4.3875	5.0148	4.9765	4.6563	2.8685	3.3022	3.7597	2.9440	3.1995	2.5992	1.4542	2.1509	2.0882	2.4491	3.3774
H2	1.0155		1.6359	4.4212	5.1108	5.0804	4.4444	2.4434	2.8609	3.3034	3.1618	3.7123	2.6928	2.0210	2.4792	2.9232	2.5847	3.6018
H3	1.0124	1.6359		5.3787	5.9822	5.9294	5.6679	3.7297	3.9882	4.6727	3.9086	4.0252	3.5606	2.0483	2.4084	2.4484	3.3372	4.1511
C4	4.3875	4.4212	5.3787		1.0953	1.0976	1.0970	3.0305	3.8824	2.6343	1.5212	2.1506	2.1644	3.8989	4.6820	4.1552	2.5502	2.7550
H5	5.0148	5.1108	5.9822	1.0953		1.7701	1.7581	4.0353	4.9354	3.6394	2.1687	2.4626	2.5324	4.6896	5.5778	4.8069	3.4947	3.7327
H6	4.9765	5.0804	5.9294	1.0976	1.7701		1.7742	3.3866	4.0381	2.9569	2.1763	2.5417	3.0835	4.1867	4.8186	4.3329	2.7893	2.5386
H7	4.6563	4.4444	5.6679	1.0970	1.7581	1.7742		2.8014	3.6417	2.1153	2.1855	3.0787	2.5124	4.3072	4.9820	4.7954	2.8855	3.2092
N8	2.8685	2.4434	3.7297	3.0305	4.0353	3.3866	2.8014		1.0146	1.0130	2.4489	3.3775	2.6680	2.4163	2.6513	3.3663	1.4641	2.1396
H9	3.3022	2.8609	3.9882	3.8824	4.9354	4.0381	3.6417	1.0146		1.6232	3.3324	4.1523	3.6355	2.6802	2.4772	3.6553	2.0508	2.3808
H10	3.7597	3.3034	4.6727	2.6343	3.6394	2.9569	2.1153	1.0130	1.6232		2.6054	3.6347	2.8901	3.3155	3.6023	4.1614	2.0553	2.4951
C11	2.9440	3.1618	3.9086	1.5212	2.1687	2.1763	2.1855	2.4489	3.3324	2.6054		1.0973	1.0948	2.5293	3.4656	2.7684	1.5232	2.1383
H12	3.1995	3.7123	4.0252	2.1506	2.4626	2.5417	3.0787	3.3775	4.1523	3.6347	1.0973		1.7576	2.6908	3.6851	2.4727	2.1304	2.4599
H13	2.5992	2.6928	3.5606	2.1644	2.5324	3.0835	2.5124	2.6680	3.6355	2.8901	1.0948	1.7576		2.7683	3.7741	3.1377	2.1401	3.0418
C14	1.4542	2.0210	2.0483	3.8989	4.6896	4.1867	4.3072	2.4163	2.6802	3.3155	2.5293	2.6908	2.7683		1.1062	1.0975	1.5247	2.1281
H15	2.1509	2.4792	2.4084	4.6820	5.5778	4.8186	4.9820	2.6513	2.4772	3.6023	3.4656	3.6851	3.7741	1.1062		1.7692	2.1408	2.4169
H16	2.0882	2.9232	2.4484	4.1552	4.8069	4.3329	4.7954	3.3663	3.6553	4.1614	2.7684	2.4727	3.1377	1.0975	1.7692		2.1465	2.4171
C17	2.4491	2.5847	3.3372	2.5502	3.4947	2.7893	2.8855	1.4641	2.0508	2.0553	1.5232	2.1304	2.1401	1.5247	2.1408	2.1465		1.1057
H18	3.3774	3.6018	4.1511	2.7550	3.7327	2.5386	3.2092	2.1396	2.3808	2.4951	2.1383	2.4599	3.0418	2.1281	2.4169	2.4171	1.1057

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	113.599	N1	C14	H16	109.042
N1	C14	C17	110.580	H2	N1	H3	107.546
H2	N1	C14	108.523	H3	N1	C14	111.017
C4	C11	H12	109.358	C4	C11	H13	110.596
C4	C11	C17	113.787	H5	C4	H6	107.649
H5	C4	H7	106.626	H5	C4	C11	110.906
H6	C4	H7	107.888	H6	C4	C11	111.381
H7	C4	C11	112.152	N8	C17	C11	110.106
N8	C17	C14	107.870	N8	C17	H18	111.973
H9	N8	H10	106.369	H9	N8	C17	110.333
H10	N8	C17	110.826	C11	C17	C14	112.169
C11	C17	H18	107.803	H12	C11	H13	106.598
H12	C11	C17	107.663	H13	C11	C17	108.551
C14	C17	H18	106.924	H15	C14	H16	106.802
H15	C14	C17	107.863	H16	C14	C17	108.797

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	-0.075
2	H	0.012
3	H	-0.142
4	C	0.715
5	H	-0.195
6	H	-0.203
7	H	-0.238
8	N	-0.019
9	H	-0.062
10	H	-0.112
11	C	0.942
12	H	-0.352
13	H	-0.369
14	C	1.237
15	H	-0.316
16	H	-0.376
17	C	0.015
18	H	-0.461

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

	x	y	z	Total
	0.010	1.198	1.246	1.728
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.599	0.406	1.007
y	0.406	-39.314	-0.442
z	1.007	-0.442	-41.396

Traceless
	x	y	z
x	3.756	0.406	1.007
y	0.406	-0.317	-0.442
z	1.007	-0.442	-3.439

Polar
3z²-r²	-6.877
x²-y²	2.715
xy	0.406
xz	1.007
yz	-0.442

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

	x	y	z
x	11.630	0.031	0.009
y	0.031	10.135	0.067
z	0.009	0.067	9.775

<r²> (average value of r²) Å²

<r²>	204.587
(<r²>)^1/2	14.303

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

using model chemistry: B1B95/aug-cc-pVDZ

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: B1B95/aug-cc-pVDZ

States and conformations

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