CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-269.155634
Energy at 298.15K	-269.170438
Nuclear repulsion energy	262.102842

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3537	3431	0.89
2	A	3535	3429	0.30
3	A	3459	3355	2.26
4	A	3456	3352	5.72
5	A	3103	3010	42.07
6	A	3094	3001	38.56
7	A	3076	2983	12.78
8	A	3038	2947	59.13
9	A	3032	2941	4.74
10	A	3018	2928	32.97
11	A	2915	2827	131.32
12	A	2894	2807	73.14
13	A	1638	1589	28.43
14	A	1619	1571	35.05
15	A	1486	1442	4.16
16	A	1479	1435	5.90
17	A	1472	1427	4.20
18	A	1456	1413	1.29
19	A	1423	1381	1.28
20	A	1418	1376	11.10
21	A	1398	1356	1.84
22	A	1375	1334	12.81
23	A	1336	1296	2.55
24	A	1295	1257	0.59
25	A	1283	1244	1.85
26	A	1257	1219	1.12
27	A	1190	1155	4.10
28	A	1149	1115	6.30
29	A	1105	1072	1.36
30	A	1073	1041	4.19
31	A	1062	1030	1.78
32	A	1009	979	1.26
33	A	978	948	26.19
34	A	927	900	34.66
35	A	921	893	40.99
36	A	871	844	117.09
37	A	819	794	14.23
38	A	768	745	1.00
39	A	619	600	16.08
40	A	447	434	5.08
41	A	383	372	4.76
42	A	340	330	31.19
43	A	281	273	26.32
44	A	268	260	27.27
45	A	239	232	10.05
46	A	219	212	4.30
47	A	147	143	5.69
48	A	82	80	1.26

Unscaled Zero Point Vibrational Energy (zpe) 36493.9 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 35399.1 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/cc-pVDZ

A	B	C
0.18660	0.07288	0.06312

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.954	-0.624	-0.661
H2	1.844	0.177	-1.288
H3	2.956	-0.810	-0.602
C4	-2.415	-0.330	-0.124
H5	-3.054	-1.158	-0.471
H6	-2.795	-0.011	0.863
H7	-2.571	0.505	-0.829
N8	0.027	1.491	-0.331
H9	0.511	2.248	0.160
H10	-0.922	1.835	-0.480
C11	-0.948	-0.762	-0.053
H12	-0.869	-1.665	0.577
H13	-0.581	-1.049	-1.051
C14	1.441	-0.225	0.650
H15	2.045	0.564	1.155
H16	1.452	-1.100	1.324
C17	-0.000	0.295	0.531
H18	-0.348	0.526	1.564

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0235	1.0211	4.4121	5.0395	5.0248	4.6671	2.8805	3.3177	3.7890	2.9685	3.2536	2.5991	1.4632	2.1724	2.1022	2.4670	3.4016
H2	1.0235		1.6378	4.4444	5.1414	5.1164	4.4510	2.4378	2.8568	3.3247	3.1943	3.7727	2.7269	2.0199	2.4817	2.9340	2.5930	3.6135
H3	1.0211	1.6378		5.4143	6.0214	5.9882	5.6864	3.7347	3.9889	4.6964	3.9433	4.0933	3.5732	2.0504	2.4096	2.4610	3.3536	4.1704
C4	4.4121	4.4444	5.4143		1.1019	1.1043	1.1035	3.0539	3.9100	2.6540	1.5313	2.1606	2.1777	3.9352	4.7255	4.2012	2.5793	2.8024
H5	5.0395	5.1414	6.0214	1.1019		1.7785	1.7681	4.0660	4.9705	3.6748	2.1825	2.4758	2.5424	4.7257	5.6220	4.8507	3.5271	3.7809
H6	5.0248	5.1164	5.9882	1.1043	1.7785		1.7830	3.4126	4.0649	2.9527	2.1939	2.5550	3.1051	4.2469	4.8825	4.4086	2.8307	2.6009
H7	4.6671	4.4510	5.6864	1.1035	1.7681	1.7830		2.8241	3.6766	2.1476	2.2005	3.0963	2.5348	4.3387	5.0251	4.8377	2.9164	3.2664
N8	2.8805	2.4378	3.7347	3.0539	4.0660	3.4126	2.8241		1.0232	1.0211	2.4717	3.4050	2.7092	2.4307	2.6716	3.3890	1.4746	2.1592
H9	3.3177	2.8568	3.9889	3.9100	4.9705	4.0649	3.6766	1.0232		1.6229	3.3523	4.1705	3.6775	2.6876	2.4856	3.6677	2.0524	2.3821
H10	3.7890	3.3247	4.6964	2.6540	3.6748	2.9527	2.1476	1.0211	1.6229		2.6329	3.6575	2.9597	3.3333	3.6185	4.1847	2.0603	2.4944
C11	2.9685	3.1943	3.9433	1.5313	2.1825	2.1939	2.2005	2.4717	3.3523	2.6329		1.1043	1.1010	2.5484	3.4900	2.7883	1.5360	2.1526
H12	3.2536	3.7727	4.0933	2.1606	2.4758	2.5550	3.0963	3.4050	4.1705	3.6575	1.1043		1.7648	2.7234	3.7143	2.5030	2.1450	2.4586
H13	2.5991	2.7269	3.5732	2.1777	2.5424	3.1051	2.5348	2.7092	3.6775	2.9597	1.1010	1.7648		2.7675	3.7895	3.1266	2.1553	3.0605
C14	1.4632	2.0199	2.0504	3.9352	4.7257	4.2469	4.3387	2.4307	2.6876	3.3333	2.5484	2.7234	2.7675		1.1148	1.1046	1.5374	2.1449
H15	2.1724	2.4817	2.4096	4.7255	5.6220	4.8825	5.0251	2.6716	2.4856	3.6185	3.4900	3.7143	3.7895	1.1148		1.7750	2.1551	2.4280
H16	2.1022	2.9340	2.4610	4.2012	4.8507	4.4086	4.8377	3.3890	3.6677	4.1847	2.7883	2.5030	3.1266	1.1046	1.7750		2.1647	2.4376
C17	2.4670	2.5930	3.3536	2.5793	3.5271	2.8307	2.9164	1.4746	2.0524	2.0603	1.5360	2.1450	2.1553	1.5374	2.1551	2.1647		1.1135
H18	3.4016	3.6135	4.1704	2.8024	3.7809	2.6009	3.2664	2.1592	2.3821	2.4944	2.1526	2.4586	3.0605	2.1449	2.4280	2.4376	1.1135

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	114.170	N1	C14	H16	109.113
N1	C14	C17	110.581	H2	N1	H3	106.459
H2	N1	C14	107.311	H3	N1	C14	109.969
C4	C11	H12	109.058	C4	C11	H13	110.587
C4	C11	C17	114.475	H5	C4	H6	107.436
H5	C4	H7	106.583	H5	C4	C11	110.905
H6	C4	H7	107.720	H6	C4	C11	111.673
H7	C4	C11	112.254	N8	C17	C11	110.350
N8	C17	C14	107.594	N8	C17	H18	112.334
H9	N8	H10	105.100	H9	N8	C17	109.168
H10	N8	C17	109.960	C11	C17	C14	112.029
C11	C17	H18	107.603	H12	C11	H13	106.314
H12	C11	C17	107.540	H13	C11	C17	108.511
C14	C17	H18	106.936	H15	C14	H16	106.221
H15	C14	C17	107.628	H16	C14	C17	108.940

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	-0.169
2	H	0.071
3	H	0.065
4	C	-0.020
5	H	0.017
6	H	0.012
7	H	0.017
8	N	-0.147
9	H	0.070
10	H	0.065
11	C	0.027
12	H	-0.002
13	H	0.012
14	C	0.089
15	H	-0.024
16	H	0.003
17	C	-0.053
18	H	-0.032

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

	x	y	z	Total
	0.116	1.359	1.059	1.727
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.044	0.285	0.570
y	0.285	-38.548	-0.339
z	0.570	-0.339	-40.987

Traceless
	x	y	z
x	3.723	0.285	0.570
y	0.285	-0.032	-0.339
z	0.570	-0.339	-3.691

Polar
3z²-r²	-7.382
x²-y²	2.503
xy	0.285
xz	0.570
yz	-0.339

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

	x	y	z
x	10.306	-0.000	0.136
y	-0.000	8.709	-0.043
z	0.136	-0.043	8.322

<r²> (average value of r²) Å²

<r²>	206.879
(<r²>)^1/2	14.383

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

using model chemistry: B3LYP/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: B3LYP/cc-pVDZ

States and conformations

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