CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-269.158875
Energy at 298.15K	-269.173700
Nuclear repulsion energy	263.963832

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3623	3466	3.17
2	A	3621	3464	0.93
3	A	3538	3385	0.92
4	A	3531	3378	5.07
5	A	3128	2993	41.78
6	A	3121	2986	38.48
7	A	3101	2966	12.48
8	A	3068	2935	54.08
9	A	3060	2928	6.95
10	A	3042	2910	30.80
11	A	2952	2824	123.13
12	A	2931	2805	69.59
13	A	1661	1589	43.95
14	A	1644	1573	53.22
15	A	1515	1449	5.05
16	A	1510	1445	9.78
17	A	1500	1435	5.92
18	A	1483	1419	2.26
19	A	1438	1375	1.34
20	A	1431	1369	8.11
21	A	1413	1351	4.06
22	A	1391	1331	12.04
23	A	1348	1289	0.85
24	A	1310	1253	0.75
25	A	1291	1235	2.19
26	A	1266	1211	1.68
27	A	1199	1147	5.21
28	A	1165	1114	6.88
29	A	1116	1068	3.52
30	A	1079	1032	5.59
31	A	1075	1028	1.13
32	A	1018	974	1.99
33	A	988	945	20.86
34	A	933	892	17.44
35	A	910	871	53.42
36	A	863	826	143.19
37	A	821	786	31.15
38	A	770	737	1.39
39	A	626	599	19.42
40	A	447	428	5.84
41	A	383	366	4.08
42	A	342	328	39.20
43	A	282	270	37.82
44	A	271	259	15.95
45	A	233	223	12.26
46	A	215	206	2.37
47	A	148	141	6.56
48	A	83	80	1.13

Unscaled Zero Point Vibrational Energy (zpe) 36941.1 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 35341.6 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 mPW1PW91/6-311G**

A	B	C
0.18899	0.07393	0.06408

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.939	-0.611	-0.660
H2	1.809	0.177	-1.286
H3	2.928	-0.814	-0.618
C4	-2.399	-0.325	-0.124
H5	-3.034	-1.151	-0.451
H6	-2.767	0.008	0.851
H7	-2.554	0.489	-0.838
N8	0.028	1.483	-0.320
H9	0.501	2.240	0.161
H10	-0.912	1.807	-0.510
C11	-0.940	-0.760	-0.054
H12	-0.861	-1.656	0.570
H13	-0.572	-1.039	-1.043
C14	1.433	-0.229	0.648
H15	2.034	0.550	1.151
H16	1.439	-1.103	1.308
C17	0.001	0.291	0.532
H18	-0.347	0.518	1.555

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0142	1.0113	4.3798	5.0066	4.9812	4.6290	2.8550	3.2963	3.7403	2.9454	3.2320	2.5760	1.4539	2.1532	2.0898	2.4478	3.3771
H2	1.0142		1.6380	4.3936	5.0906	5.0531	4.3970	2.4105	2.8385	3.2647	3.1542	3.7325	2.6847	2.0116	2.4753	2.9161	2.5665	3.5821
H3	1.0113	1.6380		5.3722	5.9744	5.9390	5.6397	3.7120	3.9780	4.6504	3.9093	4.0594	3.5337	2.0448	2.4058	2.4515	3.3341	4.1498
C4	4.3798	4.3936	5.3722		1.0921	1.0944	1.0937	3.0324	3.8815	2.6274	1.5240	2.1487	2.1655	3.9097	4.6946	4.1695	2.5626	2.7825
H5	5.0066	5.0906	5.9744	1.0921		1.7633	1.7518	4.0412	4.9363	3.6406	2.1676	2.4535	2.5345	4.6918	5.5808	4.8071	3.5009	3.7462
H6	4.9812	5.0531	5.9390	1.0944	1.7633		1.7692	3.3704	4.0172	2.9206	2.1788	2.5455	3.0824	4.2115	4.8409	4.3742	2.8005	2.5721
H7	4.6290	4.3970	5.6397	1.0937	1.7518	1.7692		2.8150	3.6601	2.1311	2.1865	3.0739	2.5109	4.3152	5.0011	4.8048	2.9057	3.2559
N8	2.8550	2.4105	3.7120	3.0324	4.0412	3.3704	2.8150		1.0135	1.0117	2.4568	3.3814	2.6916	2.4169	2.6567	3.3656	1.4649	2.1412
H9	3.2963	2.8385	3.9780	3.8815	4.9363	4.0172	3.6601	1.0135		1.6225	3.3340	4.1469	3.6539	2.6832	2.4871	3.6560	2.0453	2.3715
H10	3.7403	3.2647	4.6504	2.6274	3.6406	2.9206	2.1311	1.0117	1.6225		2.6063	3.6270	2.9150	3.3137	3.6075	4.1585	2.0525	2.4982
C11	2.9454	3.1542	3.9093	1.5240	2.1676	2.1788	2.1865	2.4568	3.3340	2.6063		1.0947	1.0917	2.5303	3.4652	2.7624	1.5269	2.1384
H12	3.2320	3.7325	4.0594	2.1487	2.4535	2.5455	3.0739	3.3814	4.1469	3.6270	1.0947		1.7508	2.7027	3.6857	2.4783	2.1297	2.4418
H13	2.5760	2.6847	3.5337	2.1655	2.5345	3.0824	2.5109	2.6916	3.6539	2.9150	1.0917	1.7508		2.7454	3.7592	3.0949	2.1399	3.0375
C14	1.4539	2.0116	2.0448	3.9097	4.6918	4.2115	4.3152	2.4169	2.6832	3.3137	2.5303	2.7027	2.7454		1.1048	1.0950	1.5283	2.1323
H15	2.1532	2.4753	2.4058	4.6946	5.5808	4.8409	5.0011	2.6567	2.4871	3.6075	3.4652	3.6857	3.7592	1.1048		1.7633	2.1412	2.4147
H16	2.0898	2.9161	2.4515	4.1695	4.8071	4.3742	4.8048	3.3656	3.6560	4.1585	2.7624	2.4783	3.0949	1.0950	1.7633		2.1483	2.4242
C17	2.4478	2.5665	3.3341	2.5626	3.5009	2.8005	2.9057	1.4649	2.0453	2.0525	1.5269	2.1297	2.1399	1.5283	2.1412	2.1483		1.1038
H18	3.3771	3.5821	4.1498	2.7825	3.7462	2.5721	3.2559	2.1412	2.3715	2.4982	2.1384	2.4418	3.0375	2.1323	2.4147	2.4242	1.1038

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	113.905	N1	C14	H16	109.341
N1	C14	C17	110.310	H2	N1	H3	107.941
H2	N1	C14	107.852	H3	N1	C14	110.811
C4	C11	H12	109.172	C4	C11	H13	110.679
C4	C11	C17	114.270	H5	C4	H6	107.501
H5	C4	H7	106.537	H5	C4	C11	110.820
H6	C4	H7	107.901	H6	C4	C11	111.580
H7	C4	C11	112.244	N8	C17	C11	110.386
N8	C17	C14	107.680	N8	C17	H18	112.171
H9	N8	H10	106.489	H9	N8	C17	109.892
H10	N8	C17	110.605	C11	C17	C14	111.830
C11	C17	H18	107.661	H12	C11	H13	106.405
H12	C11	C17	107.512	H13	C11	C17	108.465
C14	C17	H18	107.112	H15	C14	H16	106.555
H15	C14	C17	107.728	H16	C14	C17	108.833

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	N	-0.476
2	H	0.208
3	H	0.192
4	C	-0.342
5	H	0.127
6	H	0.114
7	H	0.111
8	N	-0.466
9	H	0.198
10	H	0.201
11	C	-0.218
12	H	0.120
13	H	0.142
14	C	-0.096
15	H	0.096
16	H	0.121
17	C	-0.148
18	H	0.116

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

	x	y	z	Total
	0.061	1.387	1.212	1.843
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.797	0.341	0.829
y	0.341	-38.494	-0.406
z	0.829	-0.406	-40.797

Traceless
	x	y	z
x	3.849	0.341	0.829
y	0.341	-0.197	-0.406
z	0.829	-0.406	-3.652

Polar
3z²-r²	-7.303
x²-y²	2.698
xy	0.341
xz	0.829
yz	-0.406

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

	x	y	z
x	10.348	0.008	0.142
y	0.008	8.802	-0.029
z	0.142	-0.029	8.475

<r²> (average value of r²) Å²

<r²>	204.112
(<r²>)^1/2	14.287

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

using model chemistry: mPW1PW91/6-311G**

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: mPW1PW91/6-311G**

States and conformations

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