CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-268.402851
Energy at 298.15K	-268.417799
HF Energy	-267.372250
Nuclear repulsion energy	263.350048

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=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3708	3455	5.71
2	A	3703	3450	1.34
3	A	3612	3365	2.71
4	A	3609	3362	0.23
5	A	3210	2991	44.10
6	A	3207	2987	38.68
7	A	3187	2969	8.18
8	A	3157	2941	38.86
9	A	3136	2921	16.25
10	A	3118	2905	32.07
11	A	3049	2840	128.31
12	A	3034	2826	35.08
13	A	1715	1597	50.77
14	A	1699	1583	52.52
15	A	1571	1464	5.48
16	A	1561	1455	8.01
17	A	1554	1447	4.83
18	A	1536	1431	1.62
19	A	1488	1386	0.60
20	A	1476	1375	12.37
21	A	1469	1369	1.67
22	A	1438	1339	16.89
23	A	1390	1295	2.43
24	A	1342	1250	1.18
25	A	1328	1237	2.59
26	A	1298	1209	1.25
27	A	1229	1145	4.34
28	A	1193	1111	5.88
29	A	1135	1057	3.78
30	A	1107	1031	4.52
31	A	1101	1026	2.56
32	A	1044	972	1.19
33	A	1012	943	29.05
34	A	956	891	21.51
35	A	942	878	70.80
36	A	886	825	143.36
37	A	844	786	24.49
38	A	790	736	1.11
39	A	640	596	19.71
40	A	456	425	5.28
41	A	392	366	3.45
42	A	345	322	33.21
43	A	286	267	50.24
44	A	280	261	15.09
45	A	242	226	9.73
46	A	223	208	1.41
47	A	148	138	3.83
48	A	84	78	0.84

Unscaled Zero Point Vibrational Energy (zpe) 37964.3 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 35367.5 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=FULL/6-31+G**

A	B	C
0.18751	0.07356	0.06341

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.955	-0.629	-0.634
H2	1.871	0.127	-1.302
H3	2.930	-0.884	-0.563
C4	-2.401	-0.348	-0.097
H5	-3.022	-1.167	-0.455
H6	-2.744	-0.080	0.903
H7	-2.582	0.502	-0.755
N8	0.013	1.495	-0.337
H9	0.499	2.253	0.125
H10	-0.923	1.820	-0.538
C11	-0.929	-0.758	-0.085
H12	-0.814	-1.672	0.499
H13	-0.591	-0.982	-1.095
C14	1.427	-0.202	0.659
H15	2.015	0.595	1.135
H16	1.433	-1.053	1.342
C17	-0.008	0.300	0.518
H18	-0.371	0.522	1.531

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0122	1.0104	4.3975	5.0088	4.9735	4.6774	2.8933	3.3168	3.7802	2.9382	3.1680	2.6105	1.4606	2.1522	2.0874	2.4584	3.3800
H2	1.0122		1.6400	4.4636	5.1312	5.1182	4.5022	2.5011	2.9050	3.3551	3.1783	3.6996	2.7073	2.0378	2.4861	2.9285	2.6217	3.6348
H3	1.0104	1.6400		5.3779	5.9595	5.9146	5.6870	3.7710	4.0277	4.7073	3.8903	3.9704	3.5616	2.0536	2.4303	2.4286	3.3471	4.1547
C4	4.3975	4.4636	5.3779		1.0886	1.0906	1.0899	3.0464	3.9026	2.6609	1.5280	2.1513	2.1619	3.9048	4.6813	4.1559	2.5541	2.7441
H5	5.0088	5.1312	5.9595	1.0886		1.7617	1.7521	4.0388	4.9436	3.6521	2.1647	2.4580	2.5208	4.6869	5.5689	4.8056	3.4904	3.7186
H6	4.9735	5.1182	5.9146	1.0906	1.7617		1.7643	3.4083	4.0705	3.0005	2.1741	2.5340	3.0721	4.1795	4.8125	4.3112	2.7883	2.5271
H7	4.6774	4.5022	5.6870	1.0899	1.7521	1.7643		2.8098	3.6524	2.1302	2.1839	3.0704	2.5070	4.3094	4.9722	4.7898	2.8786	3.1807
N8	2.8933	2.5011	3.7710	3.0464	4.0388	3.4083	2.8098		1.0127	1.0110	2.4546	3.3785	2.6596	2.4238	2.6438	3.3663	1.4696	2.1415
H9	3.3168	2.9050	4.0277	3.9026	4.9436	4.0705	3.6524	1.0127		1.6284	3.3392	4.1563	3.6253	2.6789	2.4636	3.6451	2.0561	2.3945
H10	3.7802	3.3551	4.7073	2.6609	3.6521	3.0005	2.1302	1.0110	1.6284		2.6175	3.6450	2.8762	3.3240	3.5970	4.1649	2.0648	2.5048
C11	2.9382	3.1783	3.8903	1.5280	2.1647	2.1741	2.1839	2.4546	3.3392	2.6175		1.0912	1.0883	2.5323	3.4624	2.7757	1.5263	2.1357
H12	3.1680	3.6996	3.9704	2.1513	2.4580	2.5340	3.0704	3.3785	4.1563	3.6450	1.0912		1.7511	2.6845	3.6810	2.4786	2.1305	2.4650
H13	2.6105	2.7073	3.5616	2.1619	2.5208	3.0721	2.5070	2.6596	3.6253	2.8762	1.0883	1.7511		2.7847	3.7750	3.1685	2.1408	3.0342
C14	1.4606	2.0378	2.0536	3.9048	4.6869	4.1795	4.3094	2.4238	2.6789	3.3240	2.5323	2.6845	2.7847		1.0994	1.0909	1.5273	2.1259
H15	2.1522	2.4861	2.4303	4.6813	5.5689	4.8125	4.9722	2.6438	2.4636	3.5970	3.4624	3.6810	3.7750	1.0994		1.7601	2.1364	2.4207
H16	2.0874	2.9285	2.4286	4.1559	4.8056	4.3112	4.7898	3.3663	3.6451	4.1649	2.7757	2.4786	3.1685	1.0909	1.7601		2.1423	2.4029
C17	2.4584	2.6217	3.3471	2.5541	3.4904	2.7883	2.8786	1.4696	2.0561	2.0648	1.5263	2.1305	2.1408	1.5273	2.1364	2.1423		1.0992
H18	3.3800	3.6348	4.1547	2.7441	3.7186	2.5271	3.1807	2.1415	2.3945	2.5048	2.1357	2.4650	3.0342	2.1259	2.4207	2.4029	1.0992

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	113.681	N1	C14	H16	108.931
N1	C14	C17	110.706	H2	N1	H3	108.347
H2	N1	C14	109.662	H3	N1	C14	111.107
C4	C11	H12	109.311	C4	C11	H13	110.313
C4	C11	C17	113.492	H5	C4	H6	107.888
H5	C4	H7	107.082	H5	C4	C11	110.522
H6	C4	H7	108.024	H6	C4	C11	111.157
H7	C4	C11	111.982	N8	C17	C11	110.021
N8	C17	C14	107.938	N8	C17	H18	112.149
H9	N8	H10	107.162	H9	N8	C17	110.499
H10	N8	C17	111.354	C11	C17	C14	112.047
C11	C17	H18	107.755	H12	C11	H13	106.915
H12	C11	C17	107.806	H13	C11	C17	108.767
C14	C17	H18	106.939	H15	C14	H16	106.952
H15	C14	C17	107.736	H16	C14	C17	108.667

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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

States and conformations

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