CCCBDB calculation results Page

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

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-267.394569
Energy at 298.15K	-267.409772
Nuclear repulsion energy	263.563820

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3830	3464	1.93
2	A	3826	3460	0.02
3	A	3754	3395	2.11
4	A	3749	3391	1.16
5	A	3263	2951	58.03
6	A	3231	2922	81.66
7	A	3217	2909	52.31
8	A	3207	2901	60.87
9	A	3187	2882	7.24
10	A	3170	2867	51.42
11	A	3103	2806	159.00
12	A	3082	2788	69.98
13	A	1858	1681	54.68
14	A	1844	1667	56.06
15	A	1653	1495	3.54
16	A	1643	1486	7.21
17	A	1633	1477	4.88
18	A	1616	1461	1.06
19	A	1580	1429	1.41
20	A	1571	1421	11.17
21	A	1551	1402	2.32
22	A	1525	1379	15.80
23	A	1473	1332	3.05
24	A	1425	1289	1.94
25	A	1413	1278	2.69
26	A	1374	1243	2.10
27	A	1305	1180	8.48
28	A	1254	1134	13.67
29	A	1185	1072	0.88
30	A	1169	1057	8.43
31	A	1134	1025	3.31
32	A	1094	990	16.26
33	A	1059	958	36.08
34	A	1006	910	92.25
35	A	986	892	26.08
36	A	946	855	131.97
37	A	878	794	16.66
38	A	823	744	0.25
39	A	667	603	20.35
40	A	472	427	4.74
41	A	413	373	4.95
42	A	357	323	34.45
43	A	297	269	49.66
44	A	288	260	19.65
45	A	250	227	13.89
46	A	235	212	1.76
47	A	155	140	4.01
48	A	83	75	1.16

Unscaled Zero Point Vibrational Energy (zpe) 39414.3 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 35646.3 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/6-311G*

A	B	C
0.18822	0.07320	0.06294

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

Geometric Data calculated at HF/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.972	-0.637	-0.623
H2	1.916	0.115	-1.278
H3	2.932	-0.892	-0.529
C4	-2.419	-0.349	-0.092
H5	-3.038	-1.175	-0.428
H6	-2.759	-0.070	0.901
H7	-2.623	0.484	-0.759
N8	0.026	1.503	-0.335
H9	0.508	2.243	0.134
H10	-0.893	1.838	-0.529
C11	-0.942	-0.748	-0.092
H12	-0.829	-1.661	0.487
H13	-0.618	-0.981	-1.098
C14	1.424	-0.211	0.652
H15	2.019	0.573	1.132
H16	1.426	-1.058	1.332
C17	-0.007	0.305	0.504
H18	-0.364	0.536	1.512

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		0.9983	0.9980	4.4317	5.0419	5.0025	4.7315	2.9064	3.3174	3.7870	2.9643	3.1818	2.6553	1.4520	2.1318	2.0733	2.4645	3.3749
H2	0.9983		1.6148	4.5175	5.1885	5.1611	4.5834	2.5275	2.9161	3.3797	3.2126	3.7149	2.7664	2.0187	2.4553	2.9031	2.6288	3.6278
H3	0.9980	1.6148		5.3958	5.9771	5.9252	5.7275	3.7708	4.0175	4.6995	3.9016	3.9705	3.5962	2.0331	2.3952	2.4000	3.3374	4.1314
C4	4.4317	4.5175	5.3958		1.0850	1.0869	1.0859	3.0768	3.9158	2.7021	1.5293	2.1413	2.1572	3.9167	4.6949	4.1604	2.5691	2.7533
H5	5.0419	5.1885	5.9771	1.0850		1.7508	1.7411	4.0701	4.9563	3.6995	2.1644	2.4399	2.5182	4.6906	5.5728	4.7990	3.4991	3.7201
H6	5.0025	5.1611	5.9252	1.0869	1.7508		1.7551	3.4292	4.0754	3.0276	2.1787	2.5358	3.0678	4.1928	4.8266	4.3211	2.8056	2.5449
H7	4.7315	4.5834	5.7275	1.0859	1.7411	1.7551		2.8701	3.7008	2.2093	2.1881	3.0614	2.5064	4.3421	5.0132	4.8103	2.9106	3.2039
N8	2.9064	2.5275	3.7708	3.0768	4.0701	3.4292	2.8701		0.9995	0.9974	2.4630	3.3791	2.6775	2.4222	2.6437	3.3609	1.4631	2.1215
H9	3.3174	2.9161	4.0175	3.9158	4.9563	4.0754	3.7008	0.9995		1.6019	3.3317	4.1412	3.6302	2.6696	2.4631	3.6288	2.0385	2.3607
H10	3.7870	3.3797	4.6995	2.7021	3.6995	3.0276	2.2093	0.9974	1.6019		2.6236	3.6442	2.8895	3.3110	3.5832	4.1502	2.0499	2.4782
C11	2.9643	3.2126	3.9016	1.5293	2.1644	2.1787	2.1881	2.4630	3.3317	2.6236		1.0867	1.0824	2.5383	3.4660	2.7803	1.5298	2.1348
H12	3.1818	3.7149	3.9705	2.1413	2.4399	2.5358	3.0614	3.3791	4.1412	3.6442	1.0867		1.7372	2.6842	3.6763	2.4818	2.1311	2.4686
H13	2.6553	2.7664	3.5962	2.1572	2.5182	3.0678	2.5064	2.6775	3.6302	2.8895	1.0824	1.7372		2.7976	3.7868	3.1758	2.1436	3.0297
C14	1.4520	2.0187	2.0331	3.9167	4.6906	4.1928	4.3421	2.4222	2.6696	3.3110	2.5383	2.6842	2.7976		1.0945	1.0858	1.5284	2.1198
H15	2.1318	2.4553	2.3952	4.6949	5.5728	4.8266	5.0132	2.6437	2.4631	3.5832	3.4660	3.6763	3.7868	1.0945		1.7466	2.1378	2.4134
H16	2.0733	2.9031	2.4000	4.1604	4.7990	4.3211	4.8103	3.3609	3.6288	4.1502	2.7803	2.4818	3.1758	1.0858	1.7466		2.1435	2.4029
C17	2.4645	2.6288	3.3374	2.5691	3.4991	2.8056	2.9106	1.4631	2.0385	2.0499	1.5298	2.1311	2.1436	1.5284	2.1378	2.1435		1.0939
H18	3.3749	3.6278	4.1314	2.7533	3.7201	2.5449	3.2039	2.1215	2.3607	2.4782	2.1348	2.4686	3.0297	2.1198	2.4134	2.4029	1.0939

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	112.930	N1	C14	H16	108.704
N1	C14	C17	111.535	H2	N1	H3	107.974
H2	N1	C14	109.547	H3	N1	C14	110.797
C4	C11	H12	108.698	C4	C11	H13	110.196
C4	C11	C17	114.241	H5	C4	H6	107.433
H5	C4	H7	106.643	H5	C4	C11	110.614
H6	C4	H7	107.758	H6	C4	C11	111.652
H7	C4	C11	112.473	N8	C17	C11	110.741
N8	C17	C14	108.110	N8	C17	H18	111.308
H9	N8	H10	106.680	H9	N8	C17	110.325
H10	N8	C17	111.439	C11	C17	C14	112.192
C11	C17	H18	107.748	H12	C11	H13	106.429
H12	C11	C17	107.869	H13	C11	C17	109.093
C14	C17	H18	106.699	H15	C14	H16	106.465
H15	C14	C17	108.042	H16	C14	C17	108.981

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	ESP
1	N	-0.840	-1.047	-1.073
2	H	0.354	0.377	0.390
3	H	0.327	0.395	0.403
4	C	-0.632	-0.189	-0.320
5	H	0.215	0.036	0.069
6	H	0.201	0.027	0.064
7	H	0.199	0.036	0.073
8	N	-0.856	-1.024	-1.013
9	H	0.330	0.370	0.376
10	H	0.346	0.365	0.365
11	C	-0.382	0.228	0.231
12	H	0.201	-0.065	-0.048
13	H	0.232	-0.021	0.001
14	C	-0.192	0.291	0.290
15	H	0.172	-0.042	-0.035
16	H	0.203	-0.011	-0.002
17	C	-0.058	0.387	0.312
18	H	0.181	-0.113	-0.083

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

	x	y	z	Total
	0.156	1.412	1.384	1.983
CHELPG
AIM
ESP	0.186	1.445	1.389	2.013

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.084	0.287	1.031
y	0.287	-39.033	-0.361
z	1.031	-0.361	-41.212

Traceless
	x	y	z
x	4.038	0.287	1.031
y	0.287	-0.385	-0.361
z	1.031	-0.361	-3.654

Polar
3z²-r²	-7.307
x²-y²	2.949
xy	0.287
xz	1.031
yz	-0.361

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

	x	y	z
x	9.319	-0.011	0.141
y	-0.011	8.130	-0.073
z	0.141	-0.073	7.808

<r²> (average value of r²) Å²

<r²>	206.500
(<r²>)^1/2	14.370

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

using model chemistry: HF/6-311G*

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/6-311G*

States and conformations

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