CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-268.444613
Energy at 298.15K	-268.459563
HF Energy	-267.377281
Nuclear repulsion energy	264.366925

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 MP2/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3654	3451	8.03
2	A	3645	3443	2.17
3	A	3552	3355	4.56
4	A	3547	3350	0.66
5	A	3198	3020	26.82
6	A	3193	3016	19.92
7	A	3178	3002	2.22
8	A	3130	2956	31.06
9	A	3113	2941	11.56
10	A	3099	2927	17.67
11	A	3021	2853	98.98
12	A	3008	2841	30.54
13	A	1672	1579	38.25
14	A	1656	1564	45.54
15	A	1542	1456	6.60
16	A	1540	1454	4.78
17	A	1529	1445	3.84
18	A	1506	1422	1.71
19	A	1449	1368	1.61
20	A	1441	1361	9.27
21	A	1430	1350	1.28
22	A	1407	1329	11.40
23	A	1355	1280	1.21
24	A	1318	1245	1.25
25	A	1304	1232	1.94
26	A	1280	1209	1.57
27	A	1208	1141	5.59
28	A	1180	1114	6.05
29	A	1128	1065	3.14
30	A	1092	1031	4.11
31	A	1090	1030	2.42
32	A	1032	974	0.39
33	A	1001	946	26.61
34	A	956	902	25.77
35	A	940	888	53.02
36	A	886	837	126.26
37	A	839	793	14.13
38	A	778	735	0.83
39	A	625	591	16.55
40	A	451	426	5.55
41	A	386	364	3.54
42	A	342	323	32.54
43	A	303	286	17.00
44	A	285	269	47.14
45	A	245	231	9.73
46	A	226	214	0.86
47	A	158	149	3.49
48	A	85	80	0.98

Unscaled Zero Point Vibrational Energy (zpe) 37498.6 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 35417.4 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 MP2/6-31G(2df,p)

A	B	C
0.18890	0.07456	0.06467

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.921	-0.621	-0.662
H2	1.780	0.166	-1.288
H3	2.919	-0.788	-0.622
C4	-2.388	-0.322	-0.125
H5	-3.031	-1.147	-0.435
H6	-2.746	0.030	0.846
H7	-2.531	0.480	-0.851
N8	0.020	1.474	-0.335
H9	0.532	2.217	0.131
H10	-0.921	1.829	-0.455
C11	-0.929	-0.768	-0.049
H12	-0.854	-1.660	0.580
H13	-0.559	-1.046	-1.037
C14	1.433	-0.215	0.653
H15	2.036	0.575	1.130
H16	1.453	-1.078	1.325
C17	-0.002	0.293	0.537
H18	-0.353	0.527	1.555

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0151	1.0131	4.3524	4.9848	4.9478	4.5897	2.8471	3.2572	3.7580	2.9190	3.2135	2.5442	1.4605	2.1573	2.0924	2.4438	3.3777
H2	1.0151		1.6292	4.3540	5.0586	5.0053	4.3436	2.3899	2.7879	3.2790	3.1214	3.7097	2.6461	2.0080	2.4651	2.9124	2.5536	3.5724
H3	1.0131	1.6292		5.3506	5.9637	5.9095	5.6004	3.6883	3.9111	4.6507	3.8907	4.0552	3.5128	2.0405	2.3890	2.4545	3.3238	4.1450
C4	4.3524	4.3540	5.3506		1.0911	1.0930	1.0917	3.0112	3.8780	2.6245	1.5272	2.1536	2.1675	3.9002	4.6845	4.1739	2.5508	2.7715
H5	4.9848	5.0586	5.9637	1.0911		1.7631	1.7525	4.0232	4.9327	3.6479	2.1704	2.4560	2.5454	4.6878	5.5753	4.8171	3.4915	3.7328
H6	4.9478	5.0053	5.9095	1.0930	1.7631		1.7686	3.3365	4.0054	2.8740	2.1772	2.5508	3.0795	4.1905	4.8212	4.3690	2.7737	2.5446
H7	4.5897	4.3436	5.6004	1.0917	1.7525	1.7686		2.7856	3.6551	2.1366	2.1834	3.0724	2.4999	4.2957	4.9782	4.7989	2.8903	3.2450
N8	2.8471	2.3899	3.6883	3.0112	4.0232	3.3365	2.7856		1.0156	1.0136	2.4511	3.3797	2.6786	2.4130	2.6486	3.3644	1.4682	2.1467
H9	3.2572	2.7879	3.9111	3.8780	4.9327	4.0054	3.6551	1.0156		1.6144	3.3283	4.1420	3.6330	2.6455	2.4403	3.6239	2.0381	2.3811
H10	3.7580	3.2790	4.6507	2.6245	3.6479	2.8740	2.1366	1.0136	1.6144		2.6288	3.6402	2.9552	3.3087	3.5817	4.1542	2.0469	2.4615
C11	2.9190	3.1214	3.8907	1.5272	2.1704	2.1772	2.1834	2.4511	3.3283	2.6288		1.0941	1.0906	2.5250	3.4615	2.7669	1.5256	2.1406
H12	3.2135	3.7097	4.0552	2.1536	2.4560	2.5508	3.0724	3.3797	4.1420	3.6402	1.0941		1.7547	2.7062	3.6945	2.4930	2.1310	2.4466
H13	2.5442	2.6461	3.5128	2.1675	2.5454	3.0795	2.4999	2.6786	3.6330	2.9552	1.0906	1.7547		2.7410	3.7489	3.1027	2.1397	3.0388
C14	1.4605	2.0080	2.0405	3.9002	4.6878	4.1905	4.2957	2.4130	2.6455	3.3087	2.5250	2.7062	2.7410		1.1023	1.0941	1.5265	2.1343
H15	2.1573	2.4651	2.3890	4.6845	5.5753	4.8212	4.9782	2.6486	2.4403	3.5817	3.4615	3.6945	3.7489	1.1023		1.7638	2.1411	2.4272
H16	2.0924	2.9124	2.4545	4.1739	4.8171	4.3690	4.7989	3.3644	3.6239	4.1542	2.7669	2.4930	3.1027	1.0941	1.7638		2.1487	2.4275
C17	2.4438	2.5536	3.3238	2.5508	3.4915	2.7737	2.8903	1.4682	2.0381	2.0469	1.5256	2.1310	2.1397	1.5265	2.1411	2.1487		1.1022
H18	3.3777	3.5724	4.1450	2.7715	3.7328	2.5446	3.2450	2.1467	2.3811	2.4615	2.1406	2.4466	3.0388	2.1343	2.4272	2.4275	1.1022

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	113.932	N1	C14	H16	109.145
N1	C14	C17	109.776	H2	N1	H3	106.887
H2	N1	C14	107.034	H3	N1	C14	109.839
C4	C11	H12	109.374	C4	C11	H13	110.675
C4	C11	C17	113.344	H5	C4	H6	107.659
H5	C4	H7	106.809	H5	C4	C11	110.875
H6	C4	H7	108.100	H6	C4	C11	111.303
H7	C4	C11	111.882	N8	C17	C11	109.901
N8	C17	C14	107.349	N8	C17	H18	112.485
H9	N8	H10	105.422	H9	N8	C17	108.912
H10	N8	C17	109.771	C11	C17	C14	111.644
C11	C17	H18	108.010	H12	C11	H13	106.866
H12	C11	C17	107.733	H13	C11	C17	108.605
C14	C17	H18	107.471	H15	C14	H16	106.841
H15	C14	C17	107.979	H16	C14	C17	109.039

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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