CCCBDB calculation results Page

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

Energy calculated at MP3/6-31+G**

	hartrees
Energy at 0K	-268.356839
Energy at 298.15K
HF Energy	-267.363988
Nuclear repulsion energy	263.539721

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 MP3/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP3/6-31+G**

A	B	C
0.18725	0.07385	0.06369

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

Geometric Data calculated at MP3/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.934	-0.637	-0.640
H2	1.847	0.136	-1.286
H3	2.914	-0.876	-0.573
C4	-2.400	-0.344	-0.099
H5	-3.020	-1.165	-0.456
H6	-2.747	-0.071	0.899
H7	-2.579	0.504	-0.760
N8	0.025	1.491	-0.344
H9	0.506	2.245	0.132
H10	-0.914	1.819	-0.523
C11	-0.927	-0.753	-0.078
H12	-0.816	-1.666	0.510
H13	-0.583	-0.983	-1.085
C14	1.428	-0.206	0.658
H15	2.024	0.589	1.133
H16	1.434	-1.056	1.343
C17	-0.004	0.306	0.521
H18	-0.365	0.530	1.536

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0117	1.0104	4.3776	4.9857	4.9599	4.6565	2.8750	3.3076	3.7635	2.9183	3.1534	2.5801	1.4580	2.1576	2.0871	2.4484	3.3746
H2	1.0117		1.6348	4.4353	5.1053	5.0908	4.4714	2.4588	2.8733	3.3225	3.1533	3.6827	2.6826	2.0179	2.4683	2.9161	2.5925	3.6079
H3	1.0104	1.6348		5.3612	5.9420	5.9039	5.6662	3.7423	4.0041	4.6822	3.8746	3.9631	3.5362	2.0422	2.4185	2.4271	3.3329	4.1449
C4	4.3776	4.4353	5.3612		1.0890	1.0907	1.0903	3.0507	3.8985	2.6582	1.5287	2.1514	2.1634	3.9045	4.6857	4.1575	2.5583	2.7526
H5	4.9857	5.1053	5.9420	1.0890		1.7619	1.7528	4.0421	4.9400	3.6527	2.1661	2.4582	2.5231	4.6846	5.5713	4.8048	3.4945	3.7268
H6	4.9599	5.0908	5.9039	1.0907	1.7619		1.7642	3.4158	4.0663	2.9926	2.1750	2.5345	3.0735	4.1841	4.8217	4.3183	2.7941	2.5378
H7	4.6565	4.4714	5.6662	1.0903	1.7528	1.7642		2.8154	3.6527	2.1344	2.1849	3.0711	2.5094	4.3093	4.9775	4.7917	2.8826	3.1898
N8	2.8750	2.4588	3.7423	3.0507	4.0421	3.4158	2.8154		1.0125	1.0109	2.4527	3.3774	2.6537	2.4195	2.6444	3.3647	1.4679	2.1472
H9	3.3076	2.8733	4.0041	3.8985	4.9400	4.0663	3.6527	1.0125		1.6213	3.3296	4.1456	3.6174	2.6707	2.4594	3.6365	2.0425	2.3814
H10	3.7635	3.3225	4.6822	2.6582	3.6527	2.9926	2.1344	1.0109	1.6213		2.6109	3.6369	2.8771	3.3144	3.5907	4.1555	2.0521	2.4912
C11	2.9183	3.1533	3.8746	1.5287	2.1661	2.1750	2.1849	2.4527	3.3296	2.6109		1.0917	1.0885	2.5276	3.4607	2.7724	1.5272	2.1378
H12	3.1534	3.6827	3.9631	2.1514	2.4582	2.5345	3.0711	3.3774	4.1456	3.6369	1.0917		1.7508	2.6814	3.6792	2.4754	2.1325	2.4662
H13	2.5801	2.6826	3.5362	2.1634	2.5231	3.0735	2.5094	2.6537	3.6174	2.8771	1.0885	1.7508		2.7727	3.7669	3.1576	2.1391	3.0348
C14	1.4580	2.0179	2.0422	3.9045	4.6846	4.1841	4.3093	2.4195	2.6707	3.3144	2.5276	2.6814	2.7727		1.1011	1.0919	1.5271	2.1287
H15	2.1576	2.4683	2.4185	4.6857	5.5713	4.8217	4.9775	2.6444	2.4594	3.5907	3.4607	3.6792	3.7669	1.1011		1.7599	2.1372	2.4236
H16	2.0871	2.9161	2.4271	4.1575	4.8048	4.3183	4.7917	3.3647	3.6365	4.1555	2.7724	2.4754	3.1576	1.0919	1.7599		2.1445	2.4070
C17	2.4484	2.5925	3.3329	2.5583	3.4945	2.7941	2.8826	1.4679	2.0425	2.0521	1.5272	2.1325	2.1391	1.5271	2.1372	2.1445		1.1009
H18	3.3746	3.6079	4.1449	2.7526	3.7268	2.5378	3.1898	2.1472	2.3814	2.4912	2.1378	2.4662	3.0348	2.1287	2.4236	2.4070	1.1009

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	114.216	N1	C14	H16	109.025
N1	C14	C17	110.182	H2	N1	H3	107.889
H2	N1	C14	108.227	H3	N1	C14	110.330
C4	C11	H12	109.242	C4	C11	H13	110.373
C4	C11	C17	113.690	H5	C4	H6	107.864
H5	C4	H7	107.088	H5	C4	C11	110.564
H6	C4	H7	107.977	H6	C4	C11	111.165
H7	C4	C11	111.994	N8	C17	C11	109.934
N8	C17	C14	107.752	N8	C17	H18	112.633
H9	N8	H10	106.504	H9	N8	C17	109.491
H10	N8	C17	110.397	C11	C17	C14	111.693
C11	C17	H18	107.767	H12	C11	H13	106.841
H12	C11	C17	107.874	H13	C11	C17	108.568
C14	C17	H18	107.075	H15	C14	H16	106.745
H15	C14	C17	107.709	H16	C14	C17	108.797

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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: MP3/6-31+G**

States and conformations

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