CCCBDB calculation results Page

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

Energy calculated at B1B95/STO-3G

	hartrees
Energy at 0K	-265.673244
Energy at 298.15K	-265.687768
Nuclear repulsion energy	260.827274

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3723	3287	6.43
2	A	3665	3236	4.88
3	A	3539	3125	10.28
4	A	3506	3096	1.17
5	A	3505	3095	2.48
6	A	3484	3076	0.40
7	A	3464	3059	36.80
8	A	3418	3018	7.41
9	A	3379	2984	1.12
10	A	3334	2944	1.95
11	A	3322	2933	17.49
12	A	3295	2910	11.70
13	A	1846	1630	10.30
14	A	1823	1609	18.59
15	A	1698	1499	4.81
16	A	1690	1492	3.41
17	A	1680	1483	0.54
18	A	1657	1463	1.24
19	A	1581	1396	0.38
20	A	1564	1381	1.68
21	A	1545	1364	10.28
22	A	1490	1316	15.21
23	A	1452	1282	5.21
24	A	1410	1245	1.22
25	A	1401	1237	17.01
26	A	1351	1193	0.27
27	A	1288	1137	5.27
28	A	1258	1111	17.05
29	A	1202	1062	7.76
30	A	1175	1038	0.95
31	A	1166	1030	3.14
32	A	1114	984	1.63
33	A	1058	934	32.64
34	A	1040	918	19.62
35	A	1011	892	20.74
36	A	958	846	50.98
37	A	896	791	7.77
38	A	828	731	0.52
39	A	644	569	6.37
40	A	455	402	17.10
41	A	393	347	56.27
42	A	381	337	8.56
43	A	303	268	17.75
44	A	278	245	25.47
45	A	247	219	4.29
46	A	216	191	7.24
47	A	140	123	16.30
48	A	79	70	0.85

Unscaled Zero Point Vibrational Energy (zpe) 39974.7 cm^-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 35297.7 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/STO-3G

A	B	C
0.18401	0.07268	0.06390

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

Geometric Data calculated at B1B95/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.902	-0.576	-0.752
H2	1.557	0.328	-1.193
H3	2.951	-0.443	-0.720
C4	-2.434	-0.248	-0.152
H5	-3.083	-1.034	-0.560
H6	-2.808	0.020	0.846
H7	-2.527	0.631	-0.804
N8	0.154	1.488	-0.269
H9	0.557	2.226	0.371
H10	-0.825	1.841	-0.439
C11	-0.976	-0.751	-0.078
H12	-0.948	-1.686	0.503
H13	-0.595	-0.981	-1.084
C14	1.434	-0.372	0.668
H15	2.085	0.307	1.255
H16	1.399	-1.340	1.199
C17	0.007	0.249	0.590
H18	-0.351	0.482	1.615

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0636	1.0578	4.3899	5.0101	5.0099	4.5909	2.7478	3.3051	3.6579	2.9610	3.3059	2.5512	1.5090	2.2011	2.1554	2.4643	3.4350
H2	1.0636		1.6624	4.1642	4.8768	4.8274	4.1132	2.0410	2.6546	2.9207	2.9700	3.6336	2.5204	1.9919	2.5050	2.9208	2.3631	3.3980
H3	1.0578	1.6624		5.4186	6.0653	5.9864	5.5830	3.4287	3.7478	4.4224	3.9907	4.2708	3.6048	2.0570	2.2838	2.6260	3.2954	4.1485
C4	4.3899	4.1642	5.4186		1.0979	1.0985	1.0979	3.1189	3.9168	2.6527	1.5447	2.1694	2.1884	3.9560	4.7654	4.2087	2.5996	2.8269
H5	5.0101	4.8768	6.0653	1.0979		1.7779	1.7717	4.1142	4.9744	3.6579	2.1805	2.4731	2.5437	4.7277	5.6394	4.8252	3.5383	3.8065
H6	5.0099	4.8274	5.9864	1.0985	1.7779		1.7810	3.4895	4.0521	2.9836	2.1924	2.5476	3.1026	4.2644	4.9188	4.4362	2.8367	2.6159
H7	4.5909	4.1132	5.5830	1.0979	1.7717	1.7810		2.8653	3.6655	2.1202	2.2009	3.0933	2.5315	4.3429	5.0610	4.8282	2.9172	3.2564
N8	2.7478	2.0410	3.4287	3.1189	4.1142	3.4895	2.8653		1.0566	1.0547	2.5159	3.4477	2.7057	2.4450	2.7290	3.4215	1.5148	2.1951
H9	3.3051	2.6546	3.7478	3.9168	4.9744	4.0521	3.6655	1.0566		1.6474	3.3787	4.1936	3.7050	2.7585	2.6076	3.7567	2.0635	2.3271
H10	3.6579	2.9207	4.4224	2.6527	3.6579	2.9836	2.1202	1.0547	1.6474		2.6222	3.6530	2.9039	3.3510	3.7004	4.2135	2.0703	2.5082
C11	2.9610	2.9700	3.9907	1.5447	2.1805	2.1924	2.2009	2.5159	3.3787	2.6222		1.1006	1.1004	2.5507	3.5020	2.7600	1.5534	2.1851
H12	3.3059	3.6336	4.2708	2.1694	2.4731	2.5476	3.0933	3.4477	4.1936	3.6530	1.1006		1.7724	2.7250	3.7060	2.4724	2.1598	2.5081
H13	2.5512	2.5204	3.6048	2.1884	2.5437	3.1026	2.5315	2.7057	3.7050	2.9039	1.1004	1.7724		2.7488	3.7833	3.0531	2.1628	3.0793
C14	1.5090	1.9919	2.0570	3.9560	4.7277	4.2644	4.3429	2.4450	2.7585	3.3510	2.5507	2.7250	2.7488		1.1093	1.1046	1.5582	2.1940
H15	2.2011	2.5050	2.2838	4.7654	5.6394	4.9188	5.0610	2.7290	2.6076	3.7004	3.5020	3.7060	3.7833	1.1093		1.7849	2.1822	2.4685
H16	2.1554	2.9208	2.6260	4.2087	4.8252	4.4362	4.8282	3.4215	3.7567	4.2135	2.7600	2.4724	3.0531	1.1046	1.7849		2.1988	2.5603
C17	2.4643	2.3631	3.2954	2.5996	3.5383	2.8367	2.9172	1.5148	2.0635	2.0703	1.5534	2.1598	2.1628	1.5582	2.1822	2.1988		1.1105
H18	3.4350	3.3980	4.1485	2.8269	3.8065	2.6159	3.2564	2.1951	2.3271	2.5082	2.1851	2.5081	3.0793	2.1940	2.4685	2.5603	1.1105

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	113.546	N1	C14	H16	110.152
N1	C14	C17	106.907	H2	N1	H3	103.191
H2	N1	C14	100.038	H3	N1	C14	105.170
C4	C11	H12	109.031	C4	C11	H13	110.528
C4	C11	C17	114.086	H5	C4	H6	108.087
H5	C4	H7	107.583	H5	C4	C11	110.051
H6	C4	H7	108.361	H6	C4	C11	110.956
H7	C4	C11	111.670	N8	C17	C11	110.158
N8	C17	C14	105.422	N8	C17	H18	112.556
H9	N8	H10	102.573	H9	N8	C17	105.338
H10	N8	C17	105.966	C11	C17	C14	110.112
C11	C17	H18	109.088	H12	C11	H13	107.278
H12	C11	C17	107.717	H13	C11	C17	107.951
C14	C17	H18	109.449	H15	C14	H16	107.449
H15	C14	C17	108.614	H16	C14	C17	110.162

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)

Number	Element	Mulliken
1	N	-0.388
2	H	0.174
3	H	0.142
4	C	-0.231
5	H	0.080
6	H	0.072
7	H	0.071
8	N	-0.384
9	H	0.154
10	H	0.160
11	C	-0.139
12	H	0.077
13	H	0.094
14	C	-0.076
15	H	0.055
16	H	0.073
17	C	0.009
18	H	0.059

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

	x	y	z	Total
	-0.676	1.899	1.810	2.709
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.434	1.497	1.674
y	1.497	-36.107	-0.129
z	1.674	-0.129	-37.959

Traceless
	x	y	z
x	2.600	1.497	1.674
y	1.497	0.089	-0.129
z	1.674	-0.129	-2.689

Polar
3z²-r²	-5.378
x²-y²	1.674
xy	1.497
xz	1.674
yz	-0.129

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

	x	y	z
x	5.258	-0.108	0.123
y	-0.108	4.461	-0.195
z	0.123	-0.195	4.090

<r²> (average value of r²) Å²

<r²>	204.501
(<r²>)^1/2	14.300

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

using model chemistry: B1B95/STO-3G

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/STO-3G

States and conformations

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