CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-268.300215
Energy at 298.15K	-268.315114
HF Energy	-267.392620
Nuclear repulsion energy	263.800091

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 MP2/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3644	3463	3.31
2	A	3637	3456	0.45
3	A	3545	3369	3.27
4	A	3539	3363	0.96
5	A	3171	3013	33.08
6	A	3159	3002	31.72
7	A	3146	2989	11.32
8	A	3109	2954	40.94
9	A	3089	2936	14.69
10	A	3069	2916	27.28
11	A	2991	2842	124.72
12	A	2975	2827	50.88
13	A	1736	1650	53.53
14	A	1721	1636	62.41
15	A	1552	1475	10.94
16	A	1551	1474	5.51
17	A	1537	1460	7.01
18	A	1518	1442	2.82
19	A	1463	1390	1.18
20	A	1455	1383	7.92
21	A	1446	1375	4.25
22	A	1419	1349	9.99
23	A	1369	1301	0.36
24	A	1333	1266	0.87
25	A	1318	1252	2.43
26	A	1285	1221	1.43
27	A	1219	1159	7.49
28	A	1183	1124	8.40
29	A	1131	1075	3.33
30	A	1098	1044	5.18
31	A	1094	1039	3.20
32	A	1038	986	0.86
33	A	1010	960	37.91
34	A	962	914	55.91
35	A	952	904	48.40
36	A	900	855	127.03
37	A	843	801	17.10
38	A	779	740	0.70
39	A	635	603	20.46
40	A	455	432	5.62
41	A	393	374	3.41
42	A	345	328	38.28
43	A	286	272	54.44
44	A	282	268	8.32
45	A	228	216	20.08
46	A	218	207	2.37
47	A	155	147	6.23
48	A	72	69	1.98

Unscaled Zero Point Vibrational Energy (zpe) 37525.5 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 35660.5 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 MP2/6-311G*

A	B	C
0.18759	0.07422	0.06419

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

Geometric Data calculated at MP2/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.909	-0.642	-0.653
H2	1.772	0.130	-1.296
H3	2.902	-0.839	-0.609
C4	-2.390	-0.334	-0.111
H5	-3.019	-1.168	-0.430
H6	-2.747	-0.003	0.869
H7	-2.557	0.478	-0.825
N8	0.032	1.484	-0.346
H9	0.510	2.240	0.136
H10	-0.912	1.806	-0.524
C11	-0.923	-0.757	-0.053
H12	-0.828	-1.654	0.569
H13	-0.557	-1.024	-1.048
C14	1.431	-0.206	0.655
H15	2.040	0.595	1.114
H16	1.445	-1.055	1.348
C17	0.001	0.306	0.531
H18	-0.353	0.546	1.550

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0143	1.0129	4.3434	4.9606	4.9403	4.6071	2.8529	3.2993	3.7376	2.8965	3.1634	2.5267	1.4596	2.1610	2.0948	2.4377	3.3738
H2	1.0143		1.6392	4.3516	5.0385	5.0129	4.3681	2.4006	2.8445	3.2570	3.0971	3.6636	2.6118	2.0088	2.4684	2.9154	2.5507	3.5760
H3	1.0129	1.6392		5.3384	5.9321	5.8987	5.6190	3.7015	3.9691	4.6420	3.8652	3.9952	3.4916	2.0399	2.4017	2.4488	3.3205	4.1441
C4	4.3434	4.3516	5.3384		1.0929	1.0948	1.0937	3.0369	3.8843	2.6331	1.5279	2.1554	2.1706	3.8991	4.6882	4.1658	2.5563	2.7714
H5	4.9606	5.0385	5.9321	1.0929		1.7664	1.7548	4.0434	4.9380	3.6463	2.1690	2.4566	2.5417	4.6806	5.5749	4.8063	3.4949	3.7372
H6	4.9403	5.0129	5.8987	1.0948	1.7664		1.7714	3.3782	4.0219	2.9296	2.1795	2.5498	3.0846	4.1892	4.8304	4.3491	2.7859	2.5491
H7	4.6071	4.3681	5.6190	1.0937	1.7548	1.7714		2.8184	3.6646	2.1356	2.1888	3.0788	2.5108	4.3086	4.9898	4.8049	2.9000	3.2407
N8	2.8529	2.4006	3.7015	3.0369	4.0434	3.3782	2.8184		1.0153	1.0131	2.4536	3.3801	2.6709	2.4118	2.6365	3.3635	1.4694	2.1500
H9	3.2993	2.8445	3.9691	3.8843	4.9380	4.0219	3.6646	1.0153		1.6260	3.3269	4.1398	3.6324	2.6645	2.4497	3.6331	2.0386	2.3691
H10	3.7376	3.2570	4.6420	2.6331	3.6463	2.9296	2.1356	1.0131	1.6260		2.6064	3.6300	2.9007	3.3061	3.5861	4.1530	2.0490	2.4904
C11	2.8965	3.0971	3.8652	1.5279	2.1690	2.1795	2.1888	2.4536	3.3269	2.6064		1.0961	1.0925	2.5195	3.4592	2.7675	1.5246	2.1436
H12	3.1634	3.6636	3.9952	2.1554	2.4566	2.5498	3.0788	3.3801	4.1398	3.6300	1.0961		1.7564	2.6850	3.6848	2.4762	2.1281	2.4553
H13	2.5267	2.6118	3.4916	2.1706	2.5417	3.0846	2.5108	2.6709	3.6324	2.9007	1.0925	1.7564		2.7435	3.7470	3.1226	2.1389	3.0428
C14	1.4596	2.0088	2.0399	3.8991	4.6806	4.1892	4.3086	2.4118	2.6645	3.3061	2.5195	2.6850	2.7435		1.1053	1.0958	1.5244	2.1332
H15	2.1610	2.4684	2.4017	4.6882	5.5749	4.8304	4.9898	2.6365	2.4497	3.5861	3.4592	3.6848	3.7470	1.1053		1.7695	2.1401	2.4326
H16	2.0948	2.9154	2.4488	4.1658	4.8063	4.3491	4.8049	3.3635	3.6331	4.1530	2.7675	2.4762	3.1226	1.0958	1.7695		2.1459	2.4164
C17	2.4377	2.5507	3.3205	2.5563	3.4949	2.7859	2.9000	1.4694	2.0386	2.0490	1.5246	2.1281	2.1389	1.5244	2.1401	2.1459		1.1050
H18	3.3738	3.5760	4.1441	2.7714	3.7372	2.5491	3.2407	2.1500	2.3691	2.4904	2.1436	2.4553	3.0428	2.1332	2.4326	2.4164	1.1050

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	114.112	N1	C14	H16	109.294
N1	C14	C17	109.540	H2	N1	H3	107.914
H2	N1	C14	107.216	H3	N1	C14	109.866
C4	C11	H12	109.351	C4	C11	H13	110.758
C4	C11	C17	113.742	H5	C4	H6	107.694
H5	C4	H7	106.746	H5	C4	C11	110.609
H6	C4	H7	108.080	H6	C4	C11	111.337
H7	C4	C11	112.155	N8	C17	C11	110.060
N8	C17	C14	107.319	N8	C17	H18	112.497
H9	N8	H10	106.566	H9	N8	C17	108.883
H10	N8	C17	109.889	C11	C17	C14	111.449
C11	C17	H18	108.151	H12	C11	H13	106.745
H12	C11	C17	107.464	H13	C11	C17	108.497
C14	C17	H18	107.371	H15	C14	H16	107.015
H15	C14	C17	107.880	H16	C14	C17	108.863

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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: MP2/6-311G*

States and conformations

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