CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G*

	hartrees
Energy at 0K	-268.219846
Energy at 298.15K	-268.234849
HF Energy	-267.336060
Nuclear repulsion energy	263.848562

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=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3620	3410	4.52
2	A	3611	3403	0.44
3	A	3516	3312	4.25
4	A	3508	3305	0.50
5	A	3196	3011	32.33
6	A	3189	3005	28.65
7	A	3176	2992	7.44
8	A	3130	2949	39.01
9	A	3113	2933	12.82
10	A	3099	2920	21.63
11	A	3007	2833	119.18
12	A	2994	2821	41.08
13	A	1720	1621	43.80
14	A	1703	1604	50.83
15	A	1578	1487	3.86
16	A	1575	1484	8.52
17	A	1564	1474	4.28
18	A	1543	1454	2.84
19	A	1480	1395	1.29
20	A	1472	1387	8.11
21	A	1469	1384	3.98
22	A	1437	1354	12.28
23	A	1386	1306	0.92
24	A	1344	1266	1.22
25	A	1329	1252	2.20
26	A	1301	1226	1.28
27	A	1231	1159	6.64
28	A	1195	1126	8.42
29	A	1142	1076	2.80
30	A	1110	1046	4.46
31	A	1106	1042	3.05
32	A	1051	990	1.29
33	A	1019	960	33.72
34	A	970	914	56.38
35	A	963	907	44.37
36	A	908	856	137.44
37	A	853	804	17.73
38	A	791	745	0.88
39	A	641	604	20.18
40	A	459	433	5.49
41	A	399	376	4.86
42	A	352	332	44.03
43	A	295	278	57.37
44	A	293	276	14.77
45	A	250	236	11.82
46	A	228	215	1.57
47	A	158	149	4.68
48	A	81	76	1.24

Unscaled Zero Point Vibrational Energy (zpe) 37776.2 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 35592.7 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 MP2=FULL/6-31G*

A	B	C
0.18769	0.07431	0.06421

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.928	-0.636	-0.648
H2	1.805	0.148	-1.287
H3	2.926	-0.831	-0.593
C4	-2.398	-0.334	-0.105
H5	-3.030	-1.161	-0.441
H6	-2.746	-0.030	0.888
H7	-2.573	0.498	-0.795
N8	0.036	1.487	-0.340
H9	0.518	2.242	0.149
H10	-0.909	1.827	-0.512
C11	-0.931	-0.753	-0.073
H12	-0.830	-1.666	0.526
H13	-0.577	-0.997	-1.077
C14	1.427	-0.215	0.658
H15	2.031	0.577	1.138
H16	1.436	-1.075	1.338
C17	-0.003	0.299	0.525
H18	-0.366	0.532	1.543

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0192	1.0182	4.3702	4.9894	4.9568	4.6433	2.8605	3.3023	3.7588	2.9184	3.1695	2.5664	1.4605	2.1613	2.0923	2.4450	3.3802
H2	1.0192		1.6416	4.3928	5.0800	5.0473	4.4193	2.4123	2.8463	3.2837	3.1264	3.6777	2.6514	2.0143	2.4727	2.9193	2.5643	3.5874
H3	1.0182	1.6416		5.3691	5.9664	5.9164	5.6600	3.7133	3.9737	4.6659	3.8924	4.0073	3.5394	2.0474	2.4043	2.4513	3.3325	4.1542
C4	4.3702	4.3928	5.3691		1.0935	1.0950	1.0940	3.0489	3.8990	2.6552	1.5263	2.1522	2.1682	3.9021	4.6895	4.1636	2.5558	2.7562
H5	4.9894	5.0800	5.9664	1.0935		1.7672	1.7564	4.0523	4.9511	3.6645	2.1693	2.4551	2.5394	4.6863	5.5787	4.8080	3.4960	3.7279
H6	4.9568	5.0473	5.9164	1.0950	1.7672		1.7718	3.3986	4.0452	2.9634	2.1770	2.5449	3.0821	4.1834	4.8220	4.3344	2.7862	2.5321
H7	4.6433	4.4193	5.6600	1.0940	1.7564	1.7718		2.8268	3.6723	2.1483	2.1866	3.0761	2.5094	4.3145	4.9936	4.8056	2.8953	3.2151
N8	2.8605	2.4123	3.7133	3.0489	4.0523	3.3986	2.8268		1.0204	1.0182	2.4549	3.3830	2.6628	2.4145	2.6447	3.3679	1.4706	2.1496
H9	3.3023	2.8463	3.9737	3.8990	4.9511	4.0452	3.6723	1.0204		1.6262	3.3347	4.1512	3.6321	2.6688	2.4576	3.6412	2.0468	2.3767
H10	3.7588	3.2837	4.6659	2.6552	3.6645	2.9634	2.1483	1.0182	1.6262		2.6170	3.6444	2.8987	3.3153	3.5951	4.1639	2.0563	2.4884
C11	2.9184	3.1264	3.8924	1.5263	2.1693	2.1770	2.1866	2.4549	3.3347	2.6170		1.0964	1.0923	2.5264	3.4653	2.7745	1.5246	2.1406
H12	3.1695	3.6777	4.0073	2.1522	2.4551	2.5449	3.0761	3.3830	4.1512	3.6444	1.0964		1.7554	2.6864	3.6867	2.4791	2.1317	2.4660
H13	2.5664	2.6514	3.5394	2.1682	2.5394	3.0821	2.5094	2.6628	3.6321	2.8987	1.0923	1.7554		2.7631	3.7660	3.1448	2.1385	3.0408
C14	1.4605	2.0143	2.0474	3.9021	4.6863	4.1834	4.3145	2.4145	2.6688	3.3153	2.5264	2.6864	2.7631		1.1058	1.0962	1.5255	2.1344
H15	2.1613	2.4727	2.4043	4.6895	5.5787	4.8220	4.9936	2.6447	2.4576	3.5951	3.4653	3.6867	3.7660	1.1058		1.7668	2.1428	2.4312
H16	2.0923	2.9193	2.4513	4.1636	4.8080	4.3344	4.8056	3.3679	3.6412	4.1639	2.7745	2.4791	3.1448	1.0962	1.7668		2.1495	2.4232
C17	2.4450	2.5643	3.3325	2.5558	3.4960	2.7862	2.8953	1.4706	2.0468	2.0563	1.5246	2.1317	2.1385	1.5255	2.1428	2.1495		1.1057
H18	3.3802	3.5874	4.1542	2.7562	3.7279	2.5321	3.2151	2.1496	2.3767	2.4884	2.1406	2.4660	3.0408	2.1344	2.4312	2.4232	1.1057

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	114.030	N1	C14	H16	109.010
N1	C14	C17	109.915	H2	N1	H3	107.365
H2	N1	C14	107.305	H3	N1	C14	110.097
C4	C11	H12	109.200	C4	C11	H13	110.697
C4	C11	C17	113.804	H5	C4	H6	107.706
H5	C4	H7	106.821	H5	C4	C11	110.720
H6	C4	H7	108.073	H6	C4	C11	111.239
H7	C4	C11	112.070	N8	C17	C11	110.080
N8	C17	C14	107.374	N8	C17	H18	112.327
H9	N8	H10	105.822	H9	N8	C17	109.166
H10	N8	C17	110.096	C11	C17	C14	111.850
C11	C17	H18	107.878	H12	C11	H13	106.652
H12	C11	C17	107.724	H13	C11	C17	108.480
C14	C17	H18	107.350	H15	C14	H16	106.716
H15	C14	C17	107.982	H16	C14	C17	109.052

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G*

States and conformations

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