CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-268.804309
Energy at 298.15K	-268.819206
HF Energy	-268.522886
Nuclear repulsion energy	262.946800

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3593	3410	1.73
2	A	3586	3404	0.11
3	A	3500	3322	4.72
4	A	3494	3317	1.72
5	A	3159	2999	37.85
6	A	3148	2988	37.72
7	A	3132	2973	16.74
8	A	3098	2940	49.97
9	A	3084	2928	11.26
10	A	3071	2915	27.16
11	A	2973	2822	125.91
12	A	2957	2807	61.46
13	A	1713	1626	38.74
14	A	1695	1609	45.51
15	A	1563	1484	3.82
16	A	1559	1480	6.94
17	A	1550	1471	3.79
18	A	1530	1453	1.84
19	A	1467	1392	3.50
20	A	1462	1388	11.50
21	A	1459	1385	0.58
22	A	1423	1351	14.35
23	A	1378	1308	2.35
24	A	1335	1267	1.10
25	A	1318	1251	2.14
26	A	1291	1225	1.27
27	A	1220	1158	5.69
28	A	1178	1118	8.11
29	A	1126	1069	1.52
30	A	1100	1044	4.88
31	A	1082	1027	2.52
32	A	1036	983	2.66
33	A	1001	950	31.94
34	A	952	904	68.68
35	A	945	897	30.40
36	A	894	848	133.82
37	A	837	795	16.96
38	A	781	741	1.07
39	A	632	600	19.37
40	A	452	429	5.62
41	A	391	371	5.48
42	A	347	329	43.09
43	A	288	273	47.51
44	A	285	271	18.89
45	A	243	231	10.48
46	A	222	211	2.39
47	A	150	142	5.11
48	A	85	81	1.11

Unscaled Zero Point Vibrational Energy (zpe) 37393.2 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 35493.7 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 B2PLYP/6-31G*

A	B	C
0.18707	0.07343	0.06346

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.932	-0.660	-0.655
H2	1.943	0.143	-1.282
H3	2.896	-0.974	-0.557
C4	-2.428	-0.336	-0.135
H5	-3.041	-1.163	-0.499
H6	-2.815	-0.035	0.843
H7	-2.559	0.491	-0.833
N8	0.047	1.509	-0.349
H9	0.649	2.209	0.085
H10	-0.872	1.940	-0.402
C11	-0.947	-0.760	-0.034
H12	-0.885	-1.626	0.632
H13	-0.577	-1.061	-1.013
C14	1.427	-0.215	0.654
H15	2.052	0.568	1.112
H16	1.422	-1.073	1.331
C17	-0.005	0.321	0.526
H18	-0.351	0.582	1.539

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0184	1.0184	4.4034	5.0014	5.0175	4.6398	2.8908	3.2295	3.8326	2.9480	3.2448	2.5666	1.4728	2.1563	2.0918	2.4726	3.4021
H2	1.0184		1.6376	4.5438	5.2110	5.2135	4.5368	2.5162	2.7946	3.4530	3.2749	3.8452	2.8055	2.0348	2.4339	2.9279	2.6633	3.6619
H3	1.0184	1.6376		5.3791	5.9409	5.9549	5.6550	3.7852	3.9488	4.7656	3.8852	4.0172	3.5046	2.0495	2.4241	2.3972	3.3567	4.1664
C4	4.4034	4.5438	5.3791		1.0919	1.0940	1.0904	3.0944	3.9994	2.7703	1.5434	2.1525	2.1731	3.9372	4.7377	4.1848	2.5963	2.8211
H5	5.0014	5.2110	5.9409	1.0919		1.7677	1.7556	4.0863	5.0329	3.7876	2.1822	2.4784	2.5190	4.7114	5.6157	4.8244	3.5317	3.7994
H6	5.0175	5.2135	5.9549	1.0940	1.7677		1.7753	3.4634	4.1967	3.0378	2.1868	2.5101	3.0831	4.2504	4.9118	4.3892	2.8502	2.6336
H7	4.6398	4.5368	5.6550	1.0904	1.7556	1.7753		2.8385	3.7523	2.2649	2.1911	3.0709	2.5237	4.3124	5.0047	4.7928	2.8978	3.2411
N8	2.8908	2.5162	3.7852	3.0944	4.0863	3.4634	2.8385		1.0201	1.0157	2.4977	3.4147	2.7271	2.4256	2.6535	3.3732	1.4764	2.1402
H9	3.2295	2.7946	3.9488	3.9994	5.0329	4.1967	3.7523	1.0201		1.6189	3.3736	4.1670	3.6612	2.6088	2.3910	3.5948	2.0464	2.4005
H10	3.8326	3.4530	4.7656	2.7703	3.7876	3.0378	2.2649	1.0157	1.6189		2.7263	3.7130	3.0770	3.3230	3.5666	4.1639	2.0574	2.4248
C11	2.9480	3.2749	3.8852	1.5434	2.1822	2.1868	2.1911	2.4977	3.3736	2.7263		1.0939	1.0893	2.5321	3.4753	2.7520	1.5402	2.1522
H12	3.2448	3.8452	4.0172	2.1525	2.4784	2.5101	3.0709	3.4147	4.1670	3.7130	1.0939		1.7662	2.7094	3.6980	2.4732	2.1397	2.4466
H13	2.5666	2.8055	3.5046	2.1731	2.5190	3.0831	2.5237	2.7271	3.6612	3.0770	1.0893	1.7662		2.7414	3.7532	3.0806	2.1467	3.0438
C14	1.4728	2.0348	2.0495	3.9372	4.7114	4.2504	4.3124	2.4256	2.6088	3.3230	2.5321	2.7094	2.7414		1.1016	1.0928	1.5346	2.1403
H15	2.1563	2.4339	2.4241	4.7377	5.6157	4.9118	5.0047	2.6535	2.3910	3.5666	3.4753	3.6980	3.7532	1.1016		1.7717	2.1531	2.4409
H16	2.0918	2.9279	2.3972	4.1848	4.8244	4.3892	4.7928	3.3732	3.5948	4.1639	2.7520	2.4732	3.0806	1.0928	1.7717		2.1508	2.4345
C17	2.4726	2.6633	3.3567	2.5963	3.5317	2.8502	2.8978	1.4764	2.0464	2.0574	1.5402	2.1397	2.1467	1.5346	2.1531	2.1508		1.1015
H18	3.4021	3.6619	4.1664	2.8211	3.7994	2.6336	3.2411	2.1402	2.4005	2.4248	2.1522	2.4466	3.0438	2.1403	2.4409	2.4345	1.1015

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	112.983	N1	C14	H16	108.333
N1	C14	C17	110.591	H2	N1	H3	107.028
H2	N1	C14	108.146	H3	N1	C14	109.357
C4	C11	H12	108.192	C4	C11	H13	110.067
C4	C11	C17	114.701	H5	C4	H6	107.927
H5	C4	H7	107.113	H5	C4	C11	110.628
H6	C4	H7	108.725	H6	C4	C11	110.873
H7	C4	C11	111.430	N8	C17	C11	111.766
N8	C17	C14	107.317	N8	C17	H18	111.415
H9	N8	H10	105.348	H9	N8	C17	108.729
H10	N8	C17	109.907	C11	C17	C14	110.876
C11	C17	H18	107.966	H12	C11	H13	107.997
H12	C11	C17	107.431	H13	C11	C17	108.234
C14	C17	H18	107.434	H15	C14	H16	107.684
H15	C14	C17	108.405	H16	C14	C17	108.728

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.778
2	H	0.335
3	H	0.307
4	C	-0.477
5	H	0.158
6	H	0.145
7	H	0.144
8	N	-0.790
9	H	0.309
10	H	0.321
11	C	-0.262
12	H	0.141
13	H	0.180
14	C	-0.123
15	H	0.111
16	H	0.145
17	C	0.017
18	H	0.116

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	9.354	-0.029	0.118
y	-0.029	8.068	-0.103
z	0.118	-0.103	7.694

<r²> (average value of r²) Å²

<r²>	205.625
(<r²>)^1/2	14.340

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

using model chemistry: B2PLYP/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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
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All results from a given calculation for C4H12N2 (1,2-Butanediamine)

using model chemistry: B2PLYP/6-31G*

States and conformations

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