CCCBDB calculation results Page

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

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-268.247413
Energy at 298.15K	-268.262394
HF Energy	-267.336271
Nuclear repulsion energy	263.042952

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 MP3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3622	3400	2.34
2	A	3617	3395	0.07
3	A	3532	3315	3.39
4	A	3527	3310	0.83
5	A	3182	2987	34.64
6	A	3174	2980	33.21
7	A	3159	2965	12.21
8	A	3122	2930	43.04
9	A	3108	2917	11.13
10	A	3093	2903	23.79
11	A	3008	2824	117.41
12	A	2994	2811	39.89
13	A	1733	1627	45.06
14	A	1717	1611	50.10
15	A	1580	1483	3.87
16	A	1570	1473	8.13
17	A	1561	1465	4.70
18	A	1545	1450	2.33
19	A	1494	1402	0.68
20	A	1479	1388	10.09
21	A	1474	1384	1.90
22	A	1446	1357	12.62
23	A	1392	1307	1.12
24	A	1346	1264	1.31
25	A	1335	1253	2.35
26	A	1305	1224	1.28
27	A	1237	1161	7.10
28	A	1199	1125	9.42
29	A	1143	1073	2.60
30	A	1115	1046	4.62
31	A	1105	1037	3.41
32	A	1053	988	3.59
33	A	1022	959	39.66
34	A	978	918	71.46
35	A	967	907	37.06
36	A	914	858	119.93
37	A	853	801	14.83
38	A	790	742	0.60
39	A	643	604	19.89
40	A	457	429	5.10
41	A	399	374	4.35
42	A	349	328	40.14
43	A	292	274	58.22
44	A	286	268	16.47
45	A	247	232	11.16
46	A	226	212	1.66
47	A	154	145	4.46
48	A	80	75	1.12

Unscaled Zero Point Vibrational Energy (zpe) 37810.1 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 35488.5 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 MP3/6-31G*

A	B	C
0.18650	0.07369	0.06354

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

Geometric Data calculated at MP3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.944	-0.644	-0.641
H2	1.834	0.137	-1.286
H3	2.940	-0.839	-0.571
C4	-2.409	-0.342	-0.098
H5	-3.036	-1.170	-0.443
H6	-2.753	-0.056	0.903
H7	-2.595	0.501	-0.773
N8	0.035	1.498	-0.344
H9	0.508	2.252	0.152
H10	-0.910	1.831	-0.520
C11	-0.935	-0.752	-0.082
H12	-0.823	-1.671	0.507
H13	-0.590	-0.986	-1.092
C14	1.428	-0.214	0.660
H15	2.032	0.580	1.139
H16	1.433	-1.070	1.345
C17	-0.004	0.303	0.519
H18	-0.370	0.537	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		1.0182	1.0172	4.3972	5.0116	4.9789	4.6827	2.8839	3.3273	3.7790	2.9346	3.1672	2.5960	1.4639	2.1613	2.0943	2.4571	3.3890
H2	1.0182		1.6387	4.4326	5.1126	5.0865	4.4737	2.4450	2.8808	3.3148	3.1478	3.6805	2.6781	2.0187	2.4729	2.9222	2.5820	3.6030
H3	1.0172	1.6387		5.3928	5.9862	5.9324	5.6981	3.7350	3.9985	4.6852	3.9063	4.0018	3.5705	2.0473	2.4005	2.4484	3.3408	4.1577
C4	4.3972	4.4326	5.3928		1.0943	1.0962	1.0954	3.0687	3.9118	2.6733	1.5304	2.1559	2.1712	3.9141	4.7015	4.1684	2.5652	2.7572
H5	5.0116	5.1126	5.9862	1.0943		1.7695	1.7592	4.0689	4.9624	3.6786	2.1725	2.4596	2.5379	4.6973	5.5900	4.8144	3.5051	3.7335
H6	4.9789	5.0865	5.9324	1.0962	1.7695		1.7731	3.4265	4.0655	2.9971	2.1815	2.5469	3.0862	4.1916	4.8329	4.3298	2.7985	2.5364
H7	4.6827	4.4737	5.6981	1.0954	1.7592	1.7731		2.8450	3.6814	2.1618	2.1916	3.0811	2.5164	4.3305	5.0070	4.8144	2.9016	3.2070
N8	2.8839	2.4450	3.7350	3.0687	4.0689	3.4265	2.8450		1.0191	1.0171	2.4638	3.3910	2.6677	2.4245	2.6511	3.3764	1.4739	2.1492
H9	3.3273	2.8808	3.9985	3.9118	4.9624	4.0655	3.6814	1.0191		1.6246	3.3408	4.1576	3.6378	2.6801	2.4679	3.6489	2.0482	2.3722
H10	3.7790	3.3148	4.6852	2.6733	3.6786	2.9971	2.1618	1.0171	1.6246		2.6200	3.6501	2.8919	3.3226	3.6013	4.1692	2.0573	2.4882
C11	2.9346	3.1478	3.9063	1.5304	2.1725	2.1815	2.1916	2.4638	3.3408	2.6200		1.0970	1.0932	2.5351	3.4736	2.7827	1.5298	2.1443
H12	3.1672	3.6805	4.0018	2.1559	2.4596	2.5469	3.0811	3.3910	4.1576	3.6501	1.0970		1.7559	2.6866	3.6901	2.4805	2.1370	2.4775
H13	2.5960	2.6781	3.5705	2.1712	2.5379	3.0862	2.5164	2.6677	3.6378	2.8919	1.0932	1.7559		2.7821	3.7816	3.1682	2.1446	3.0454
C14	1.4639	2.0187	2.0473	3.9141	4.6973	4.1916	4.3305	2.4245	2.6801	3.3226	2.5351	2.6866	2.7821		1.1058	1.0967	1.5298	2.1364
H15	2.1613	2.4729	2.4005	4.7015	5.5900	4.8329	5.0070	2.6511	2.4679	3.6013	3.4736	3.6901	3.7816	1.1058		1.7677	2.1465	2.4347
H16	2.0943	2.9222	2.4484	4.1684	4.8144	4.3298	4.8144	3.3764	3.6489	4.1692	2.7827	2.4805	3.1682	1.0967	1.7677		2.1528	2.4229
C17	2.4571	2.5820	3.3408	2.5652	3.5051	2.7985	2.9016	1.4739	2.0482	2.0573	1.5298	2.1370	2.1446	1.5298	2.1465	2.1528		1.1056
H18	3.3890	3.6030	4.1577	2.7572	3.7335	2.5364	3.2070	2.1492	2.3722	2.4882	2.1443	2.4775	3.0454	2.1364	2.4347	2.4229	1.1056

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	113.782	N1	C14	H16	108.904
N1	C14	C17	110.297	H2	N1	H3	107.233
H2	N1	C14	107.474	H3	N1	C14	109.896
C4	C11	H12	109.164	C4	C11	H13	110.587
C4	C11	C17	113.908	H5	C4	H6	107.765
H5	C4	H7	106.907	H5	C4	C11	110.627
H6	C4	H7	108.007	H6	C4	C11	111.235
H7	C4	C11	112.095	N8	C17	C11	110.205
N8	C17	C14	107.626	N8	C17	H18	112.065
H9	N8	H10	105.855	H9	N8	C17	109.121
H10	N8	C17	110.006	C11	C17	C14	111.903
C11	C17	H18	107.826	H12	C11	H13	106.587
H12	C11	C17	107.753	H13	C11	C17	108.551
C14	C17	H18	107.223	H15	C14	H16	106.751
H15	C14	C17	107.982	H16	C14	C17	108.982

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3/6-31G*

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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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: MP3/6-31G*

States and conformations

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