CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31+G**

	hartrees
Energy at 0K	-269.025749
Energy at 298.15K	-269.040261
Nuclear repulsion energy	259.394670

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 BLYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3481	3462	3.00
2	A	3474	3456	0.51
3	A	3390	3372	4.48
4	A	3387	3369	3.19
5	A	3028	3012	47.41
6	A	3018	3002	43.97
7	A	3000	2985	17.72
8	A	2976	2961	48.03
9	A	2964	2949	13.29
10	A	2950	2935	37.56
11	A	2847	2832	136.92
12	A	2828	2813	76.87
13	A	1616	1608	41.45
14	A	1600	1591	47.33
15	A	1473	1465	8.24
16	A	1472	1464	7.30
17	A	1466	1458	4.65
18	A	1448	1440	1.53
19	A	1383	1376	15.05
20	A	1378	1370	0.89
21	A	1373	1365	1.32
22	A	1339	1332	17.84
23	A	1307	1300	4.21
24	A	1267	1260	1.19
25	A	1248	1241	2.42
26	A	1220	1214	1.65
27	A	1153	1146	2.44
28	A	1102	1096	5.00
29	A	1060	1055	1.61
30	A	1033	1027	7.77
31	A	1010	1004	3.12
32	A	974	969	1.18
33	A	931	926	22.76
34	A	879	874	13.44
35	A	867	863	67.44
36	A	814	810	150.99
37	A	782	777	33.44
38	A	741	737	3.65
39	A	599	596	21.48
40	A	429	427	5.42
41	A	368	366	4.58
42	A	327	325	32.18
43	A	268	267	44.77
44	A	259	258	17.90
45	A	227	226	4.15
46	A	209	208	3.72
47	A	134	133	4.63
48	A	85	84	0.62

Unscaled Zero Point Vibrational Energy (zpe) 35591.6 cm^-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 35402.9 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 BLYP/6-31+G**

A	B	C
0.18283	0.07096	0.06115

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

Geometric Data calculated at BLYP/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	2.005	-0.638	-0.638
H2	1.947	0.147	-1.297
H3	2.991	-0.897	-0.544
C4	-2.452	-0.352	-0.096
H5	-3.081	-1.178	-0.466
H6	-2.802	-0.095	0.920
H7	-2.651	0.515	-0.750
N8	0.027	1.524	-0.337
H9	0.501	2.288	0.159
H10	-0.920	1.855	-0.543
C11	-0.960	-0.758	-0.097
H12	-0.842	-1.689	0.486
H13	-0.625	-0.988	-1.121
C14	1.445	-0.218	0.665
H15	2.038	0.579	1.171
H16	1.443	-1.090	1.342
C17	-0.009	0.299	0.515
H18	-0.371	0.523	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		1.0262	1.0243	4.4985	5.1172	5.0818	4.7976	2.9453	3.3849	3.8442	3.0161	3.2360	2.6967	1.4795	2.1808	2.1076	2.5029	3.4292
H2	1.0262		1.6574	4.5873	5.2660	5.2465	4.6453	2.5501	2.9652	3.4214	3.2729	3.7854	2.8176	2.0574	2.5064	2.9575	2.6708	3.6863
H3	1.0243	1.6574		5.4886	6.0791	6.0286	5.8198	3.8327	4.1037	4.7825	3.9787	4.0471	3.6633	2.0771	2.4553	2.4477	3.3991	4.2055
C4	4.4985	4.5873	5.4886		1.1024	1.1045	1.1037	3.1178	3.9687	2.7231	1.5464	2.1726	2.1888	3.9726	4.7573	4.2168	2.6013	2.7902
H5	5.1172	5.2660	6.0791	1.1024		1.7803	1.7697	4.1203	5.0232	3.7248	2.1935	2.4865	2.5486	4.7628	5.6544	4.8725	3.5475	3.7786
H6	5.0818	5.2465	6.0286	1.1045	1.7803		1.7840	3.4933	4.1433	3.0796	2.2057	2.5630	3.1139	4.2561	4.8932	4.3800	2.8497	2.5847
H7	4.7976	4.6453	5.8198	1.1037	1.7697	1.7840		2.8916	3.7287	2.1987	2.2154	3.1079	2.5494	4.3948	5.0677	4.8694	2.9375	3.2343
N8	2.9453	2.5501	3.8327	3.1178	4.1203	3.4933	2.8916		1.0265	1.0245	2.4980	3.4283	2.7109	2.4587	2.6848	3.4136	1.4920	2.1675
H9	3.3849	2.9652	4.1037	3.9687	5.0232	4.1433	3.7287	1.0265		1.6430	3.3880	4.2099	3.6927	2.7248	2.5112	3.7007	2.0834	2.4071
H10	3.8442	3.4214	4.7825	2.7231	3.7248	3.0796	2.1987	1.0245	1.6430		2.6513	3.6911	2.9158	3.3686	3.6491	4.2200	2.0906	2.5361
C11	3.0161	3.2729	3.9787	1.5464	2.1935	2.2057	2.2154	2.4980	3.3880	2.6513		1.1045	1.1015	2.5797	3.5190	2.8201	1.5486	2.1638
H12	3.2360	3.7854	4.0471	2.1726	2.4865	2.5630	3.1079	3.4283	4.2099	3.6911	1.1045		1.7667	2.7247	3.7289	2.5118	2.1559	2.4968
H13	2.6967	2.8176	3.6633	2.1888	2.5486	3.1139	2.5494	2.7109	3.6927	2.9158	1.1015	1.7667		2.8403	3.8472	3.2176	2.1713	3.0743
C14	1.4795	2.0574	2.0771	3.9726	4.7628	4.2561	4.3948	2.4587	2.7248	3.3686	2.5797	2.7247	2.8403		1.1148	1.1041	1.5501	2.1497
H15	2.1808	2.5064	2.4553	4.7573	5.6544	4.8932	5.0677	2.6848	2.5112	3.6491	3.5190	3.7289	3.8472	1.1148		1.7802	2.1674	2.4390
H16	2.1076	2.9575	2.4477	4.2168	4.8725	4.3800	4.8694	3.4136	3.7007	4.2200	2.8201	2.5118	3.2176	1.1041	1.7802		2.1726	2.4361
C17	2.5029	2.6708	3.3991	2.6013	3.5475	2.8497	2.9375	1.4920	2.0834	2.0906	1.5486	2.1559	2.1713	1.5501	2.1674	2.1726		1.1137
H18	3.4292	3.6863	4.2055	2.7902	3.7786	2.5847	3.2343	2.1675	2.4071	2.5361	2.1638	2.4968	3.0743	2.1497	2.4390	2.4361	1.1137

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	113.667	N1	C14	H16	108.453
N1	C14	C17	111.391	H2	N1	H3	107.854
H2	N1	C14	109.049	H3	N1	C14	110.799
C4	C11	H12	108.943	C4	C11	H13	110.376
C4	C11	C17	114.382	H5	C4	H6	107.551
H5	C4	H7	106.671	H5	C4	C11	110.694
H6	C4	H7	107.784	H6	C4	C11	111.536
H7	C4	C11	112.353	N8	C17	C11	110.459
N8	C17	C14	107.830	N8	C17	H18	111.746
H9	N8	H10	106.465	H9	N8	C17	110.258
H10	N8	C17	110.979	C11	C17	C14	112.718
C11	C17	H18	107.610	H12	C11	H13	106.427
H12	C11	C17	107.514	H13	C11	C17	108.864
C14	C17	H18	106.460	H15	C14	H16	106.697
H15	C14	C17	107.719	H16	C14	C17	108.718

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	N	-0.603
2	H	0.296
3	H	0.274
4	C	-0.603
5	H	0.147
6	H	0.144
7	H	0.132
8	N	-0.649
9	H	0.270
10	H	0.270
11	C	-0.137
12	H	0.131
13	H	0.167
14	C	-0.397
15	H	0.105
16	H	0.131
17	C	0.216
18	H	0.107

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

	x	y	z	Total
	0.007	1.219	1.365	1.830
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.216	0.245	1.217
y	0.245	-40.398	-0.481
z	1.217	-0.481	-42.687

Traceless
	x	y	z
x	4.327	0.245	1.217
y	0.245	-0.446	-0.481
z	1.217	-0.481	-3.880

Polar
3z²-r²	-7.761
x²-y²	3.182
xy	0.245
xz	1.217
yz	-0.481

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	212.869
(<r²>)^1/2	14.590

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

using model chemistry: BLYP/6-31+G**

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: BLYP/6-31+G**

States and conformations

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