CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-49.544605
Energy at 298.15K	-49.559085
Nuclear repulsion energy	149.941514

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 B3LYP/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3659	3543	2.73
2	A	3650	3535	0.11
3	A	3525	3413	5.58
4	A	3524	3413	4.12
5	A	3128	3029	88.94
6	A	3105	3006	83.47
7	A	3088	2990	39.25
8	A	3062	2965	83.40
9	A	3047	2951	12.23
10	A	3019	2924	49.67
11	A	2932	2839	182.70
12	A	2900	2808	113.85
13	A	1677	1624	52.32
14	A	1648	1596	54.49
15	A	1522	1474	6.17
16	A	1518	1470	11.22
17	A	1510	1462	8.21
18	A	1496	1449	4.06
19	A	1426	1381	15.30
20	A	1424	1379	0.99
21	A	1411	1367	3.08
22	A	1381	1337	17.90
23	A	1343	1301	0.30
24	A	1300	1259	0.98
25	A	1264	1224	4.03
26	A	1241	1202	5.75
27	A	1181	1144	2.49
28	A	1147	1111	7.69
29	A	1099	1064	10.05
30	A	1060	1026	7.83
31	A	1052	1018	6.39
32	A	1008	977	9.28
33	A	967	937	10.61
34	A	903	874	2.13
35	A	843	816	18.87
36	A	766	742	4.97
37	A	713	691	120.23
38	A	661	640	263.41
39	A	590	572	70.05
40	A	431	417	6.95
41	A	369	357	3.89
42	A	344	333	62.59
43	A	291	281	28.09
44	A	247	239	8.15
45	A	219	212	15.08
46	A	204	198	1.32
47	A	139	134	7.01
48	A	78	75	0.48

Unscaled Zero Point Vibrational Energy (zpe) 36553.1 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 35398.1 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 B3LYP/CEP-31G

A	B	C
0.18254	0.07085	0.06153

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	2.003	-0.576	-0.665
H2	1.843	0.187	-1.326
H3	2.960	-0.930	-0.671
C4	-2.449	-0.339	-0.111
H5	-3.090	-1.155	-0.490
H6	-2.799	-0.080	0.906
H7	-2.626	0.537	-0.764
N8	0.035	1.518	-0.271
H9	0.523	2.299	0.173
H10	-0.868	1.806	-0.651
C11	-0.954	-0.774	-0.102
H12	-0.858	-1.718	0.467
H13	-0.601	-0.984	-1.124
C14	1.455	-0.267	0.675
H15	2.055	0.491	1.237
H16	1.444	-1.189	1.286
C17	-0.002	0.270	0.551
H18	-0.369	0.468	1.586

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0227	1.0206	4.4925	5.1284	5.0760	4.7616	2.9004	3.3403	3.7305	3.0160	3.2810	2.6745	1.4800	2.1809	2.1193	2.4923	3.4319
H2	1.0227		1.7101	4.4919	5.1803	5.1575	4.5179	2.4808	2.9069	3.2293	3.2008	3.7602	2.7170	2.0886	2.5897	2.9792	2.6336	3.6676
H3	1.0206	1.7101		5.4702	6.0570	6.0309	5.7761	3.8350	4.1322	4.7053	3.9581	4.0609	3.5896	2.1251	2.5448	2.4887	3.4213	4.2575
C4	4.4925	4.4919	5.4702		1.1044	1.1064	1.1063	3.1052	3.9844	2.7185	1.5575	2.1839	2.2042	3.9837	4.7745	4.2233	2.6074	2.8033
H5	5.1284	5.1803	6.0570	1.1044		1.7859	1.7755	4.1175	5.0423	3.7050	2.2045	2.4935	2.5746	4.7756	5.6712	4.8700	3.5566	3.7876
H6	5.0760	5.1575	6.0309	1.1064	1.7859		1.7883	3.4590	4.1511	3.1154	2.2137	2.5773	3.1254	4.2643	4.8984	4.4020	2.8407	2.5817
H7	4.7616	4.5179	5.7761	1.1063	1.7755	1.7883		2.8780	3.7281	2.1707	2.2254	3.1186	2.5582	4.4014	5.0908	4.8731	2.9471	3.2586
N8	2.9004	2.4808	3.8350	3.1052	4.1175	3.4590	2.8780		1.0229	1.0211	2.5012	3.4363	2.7177	2.4693	2.7222	3.4258	1.4950	2.1711
H9	3.3403	2.9069	4.1322	3.9844	5.0423	4.1511	3.7281	1.0229		1.6906	3.4204	4.2576	3.7039	2.7756	2.5978	3.7752	2.1302	2.4793
H10	3.7305	3.2293	4.7053	2.7185	3.7050	3.1154	2.1707	1.0211	1.6906		2.6388	3.6966	2.8418	3.3842	3.7201	4.2506	2.1344	2.6539
C11	3.0160	3.2008	3.9581	1.5575	2.2045	2.2137	2.2254	2.5012	3.4204	2.6388		1.1063	1.1014	2.5815	3.5277	2.8016	1.5559	2.1750
H12	3.2810	3.7602	4.0609	2.1839	2.4935	2.5773	3.1186	3.4363	4.2576	3.6966	1.1063		1.7711	2.7382	3.7354	2.4998	2.1651	2.5028
H13	2.6745	2.7170	3.5896	2.2042	2.5746	3.1254	2.5582	2.7177	3.7039	2.8418	1.1014	1.7711		2.8242	3.8468	3.1670	2.1756	3.0822
C14	1.4800	2.0886	2.1251	3.9837	4.7756	4.2643	4.4014	2.4693	2.7756	3.3842	2.5815	2.7382	2.8242		1.1176	1.1061	1.5577	2.1670
H15	2.1809	2.5897	2.5448	4.7745	5.6712	4.8984	5.0908	2.7222	2.5978	3.7201	3.5277	3.7354	3.8468	1.1176		1.7878	2.1796	2.4491
H16	2.1193	2.9792	2.4887	4.2233	4.8700	4.4020	4.8731	3.4258	3.7752	4.2506	2.8016	2.4998	3.1670	1.1061	1.7878		2.1814	2.4741
C17	2.4923	2.6336	3.4213	2.6074	3.5566	2.8407	2.9471	1.4950	2.1302	2.1344	1.5559	2.1651	2.1756	1.5577	2.1796	2.1814		1.1155
H18	3.4319	3.6676	4.2575	2.8033	3.7876	2.5817	3.2586	2.1711	2.4793	2.6539	2.1750	2.5028	3.0822	2.1670	2.4491	2.4741	1.1155

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	113.460	N1	C14	H16	109.219
N1	C14	C17	110.237	H2	N1	H3	113.630
H2	N1	C14	111.834	H3	N1	C14	115.152
C4	C11	H12	108.957	C4	C11	H13	110.820
C4	C11	C17	113.751	H5	C4	H6	107.766
H5	C4	H7	106.868	H5	C4	C11	110.664
H6	C4	H7	107.838	H6	C4	C11	111.276
H7	C4	C11	112.212	N8	C17	C11	110.121
N8	C17	C14	107.956	N8	C17	H18	111.715
H9	N8	H10	111.603	H9	N8	C17	114.252
H10	N8	C17	114.742	C11	C17	C14	112.017
C11	C17	H18	107.878	H12	C11	H13	106.679
H12	C11	C17	107.637	H13	C11	C17	108.711
C14	C17	H18	107.154	H15	C14	H16	107.027
H15	C14	C17	107.990	H16	C14	C17	108.769

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	N	-0.520
2	H	0.259
3	H	0.233
4	C	-0.431
5	H	0.171
6	H	0.129
7	H	0.114
8	N	-0.578
9	H	0.234
10	H	0.238
11	C	-0.229
12	H	0.103
13	H	0.169
14	C	-0.235
15	H	0.129
16	H	0.125
17	C	-0.054
18	H	0.144

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.053	1.348	1.231	1.826
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.729	0.050	0.985
y	0.050	-37.907	-0.758
z	0.985	-0.758	-39.982

Traceless
	x	y	z
x	3.215	0.050	0.985
y	0.050	-0.051	-0.758
z	0.985	-0.758	-3.164

Polar
3z²-r²	-6.328
x²-y²	2.178
xy	0.050
xz	0.985
yz	-0.758

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.577	-0.138	0.220
y	-0.138	7.953	-0.132
z	0.220	-0.132	7.708

<r²> (average value of r²) Å²

<r²>	175.487
(<r²>)^1/2	13.247

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

using model chemistry: B3LYP/CEP-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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All results from a given calculation for C4H12N2 (1,2-Butanediamine)

using model chemistry: B3LYP/CEP-31G

States and conformations

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