CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-269.006240
Energy at 298.15K	-269.020843
Nuclear repulsion energy	260.124318

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 BLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3451	3424	0.41
2	A	3448	3421	1.23
3	A	3365	3339	5.19
4	A	3363	3337	10.49
5	A	3037	3014	46.50
6	A	3028	3004	41.69
7	A	3010	2986	16.81
8	A	2973	2950	57.09
9	A	2966	2943	10.15
10	A	2957	2935	28.75
11	A	2842	2820	119.38
12	A	2819	2797	86.89
13	A	1620	1608	27.06
14	A	1603	1591	35.69
15	A	1487	1476	4.03
16	A	1485	1474	5.26
17	A	1478	1466	2.90
18	A	1457	1446	1.13
19	A	1394	1383	15.43
20	A	1389	1378	1.55
21	A	1384	1373	0.85
22	A	1351	1340	14.44
23	A	1315	1304	4.01
24	A	1275	1266	0.70
25	A	1257	1247	1.81
26	A	1232	1223	1.14
27	A	1162	1153	3.69
28	A	1114	1105	5.68
29	A	1071	1062	0.83
30	A	1046	1038	4.93
31	A	1019	1011	2.23
32	A	983	975	0.98
33	A	943	936	19.66
34	A	894	887	65.63
35	A	891	885	21.13
36	A	838	831	123.27
37	A	792	786	18.44
38	A	744	738	3.05
39	A	601	596	18.19
40	A	434	430	5.58
41	A	373	370	5.69
42	A	332	330	39.97
43	A	276	274	32.89
44	A	267	265	25.59
45	A	232	230	7.16
46	A	211	210	4.32
47	A	140	139	6.07
48	A	86	86	1.03

Unscaled Zero Point Vibrational Energy (zpe) 35715.8 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 35440.8 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 BLYP/6-31G**

A	B	C
0.18350	0.07160	0.06190

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.976	-0.641	-0.658
H2	1.856	0.158	-1.293
H3	2.985	-0.812	-0.586
C4	-2.441	-0.337	-0.113
H5	-3.075	-1.165	-0.466
H6	-2.809	-0.038	0.883
H7	-2.612	0.508	-0.802
N8	0.035	1.510	-0.340
H9	0.513	2.266	0.166
H10	-0.920	1.851	-0.496
C11	-0.957	-0.763	-0.068
H12	-0.865	-1.675	0.547
H13	-0.602	-1.030	-1.075
C14	1.451	-0.224	0.659
H15	2.052	0.570	1.162
H16	1.457	-1.095	1.340
C17	-0.002	0.299	0.529
H18	-0.355	0.529	1.561

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0277	1.0259	4.4606	5.0819	5.0635	4.7321	2.9153	3.3575	3.8245	2.9947	3.2546	2.6403	1.4779	2.1875	2.1128	2.4910	3.4239
H2	1.0277		1.6474	4.4831	5.1721	5.1518	4.5087	2.4607	2.8946	3.3484	3.2039	3.7617	2.7388	2.0301	2.4972	2.9424	2.6060	3.6288
H3	1.0259	1.6474		5.4671	6.0718	6.0279	5.7548	3.7629	4.0192	4.7279	3.9769	4.1053	3.6268	2.0620	2.4165	2.4747	3.3766	4.1909
C4	4.4606	4.4831	5.4671		1.1017	1.1038	1.1032	3.0966	3.9465	2.6912	1.5441	2.1709	2.1877	3.9688	4.7571	4.2283	2.6008	2.8109
H5	5.0819	5.1721	6.0718	1.1017		1.7783	1.7683	4.1042	5.0048	3.7069	2.1922	2.4848	2.5505	4.7576	5.6522	4.8793	3.5467	3.7918
H6	5.0635	5.1518	6.0279	1.1038	1.7783		1.7828	3.4616	4.1063	3.0064	2.2044	2.5641	3.1129	4.2699	4.9069	4.4190	2.8497	2.6085
H7	4.7321	4.5087	5.7548	1.1032	1.7683	1.7828		2.8675	3.7139	2.1815	2.2120	3.1052	2.5457	4.3792	5.0610	4.8697	2.9373	3.2677
N8	2.9153	2.4607	3.7629	3.0966	4.1042	3.4616	2.8675		1.0278	1.0258	2.4953	3.4271	2.7200	2.4521	2.6852	3.4105	1.4911	2.1743
H9	3.3575	2.8946	4.0192	3.9465	5.0048	4.1063	3.7139	1.0278		1.6322	3.3753	4.1928	3.6943	2.7066	2.4976	3.6831	2.0654	2.3909
H10	3.8245	3.3484	4.7279	2.6912	3.7069	3.0064	2.1815	1.0258	1.6322		2.6491	3.6778	2.9559	3.3559	3.6363	4.2069	2.0739	2.5091
C11	2.9947	3.2039	3.9769	1.5441	2.1922	2.2044	2.2120	2.4953	3.3753	2.6491		1.1042	1.1008	2.5724	3.5135	2.8143	1.5482	2.1640
H12	3.2546	3.7617	4.1053	2.1709	2.4848	2.5641	3.1052	3.4271	4.1928	3.6778	1.1042		1.7654	2.7348	3.7317	2.5210	2.1549	2.4789
H13	2.6403	2.7388	3.6268	2.1877	2.5505	3.1129	2.5457	2.7200	3.6943	2.9559	1.1008	1.7654		2.8051	3.8218	3.1737	2.1676	3.0717
C14	1.4779	2.0301	2.0620	3.9688	4.7576	4.2699	4.3792	2.4521	2.7066	3.3559	2.5724	2.7348	2.8051		1.1160	1.1048	1.5495	2.1539
H15	2.1875	2.4972	2.4165	4.7571	5.6522	4.9069	5.0610	2.6852	2.4976	3.6363	3.5135	3.7317	3.8218	1.1160		1.7767	2.1661	2.4396
H16	2.1128	2.9424	2.4747	4.2283	4.8793	4.4190	4.8697	3.4105	3.6831	4.2069	2.8143	2.5210	3.1737	1.1048	1.7767		2.1747	2.4430
C17	2.4910	2.6060	3.3766	2.6008	3.5467	2.8497	2.9373	1.4911	2.0654	2.0739	1.5482	2.1549	2.1676	1.5495	2.1661	2.1747		1.1143
H18	3.4239	3.6288	4.1909	2.8109	3.7918	2.6085	3.2677	2.1743	2.3909	2.5091	2.1640	2.4789	3.0717	2.1539	2.4396	2.4430	1.1143

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	114.266	N1	C14	H16	108.925
N1	C14	C17	110.710	H2	N1	H3	106.685
H2	N1	C14	106.855	H3	N1	C14	109.558
C4	C11	H12	108.990	C4	C11	H13	110.492
C4	C11	C17	114.501	H5	C4	H6	107.471
H5	C4	H7	106.636	H5	C4	C11	110.790
H6	C4	H7	107.761	H6	C4	C11	111.637
H7	C4	C11	112.284	N8	C17	C11	110.356
N8	C17	C14	107.485	N8	C17	H18	112.337
H9	N8	H10	105.276	H9	N8	C17	108.769
H10	N8	C17	109.587	C11	C17	C14	112.278
C11	C17	H18	107.614	H12	C11	H13	106.380
H12	C11	C17	107.488	H13	C11	C17	108.640
C14	C17	H18	106.776	H15	C14	H16	106.266
H15	C14	C17	107.598	H16	C14	C17	108.878

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	N	-0.561
2	H	0.236
3	H	0.214
4	C	-0.298
5	H	0.091
6	H	0.086
7	H	0.087
8	N	-0.569
9	H	0.218
10	H	0.223
11	C	-0.121
12	H	0.075
13	H	0.107
14	C	-0.022
15	H	0.043
16	H	0.079
17	C	0.069
18	H	0.044

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

	x	y	z	Total
	0.021	1.438	1.173	1.856
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.689	0.414	0.756
y	0.414	-38.676	-0.283
z	0.756	-0.283	-40.912

Traceless
	x	y	z
x	4.105	0.414	0.756
y	0.414	-0.375	-0.283
z	0.756	-0.283	-3.730

Polar
3z²-r²	-7.460
x²-y²	2.987
xy	0.414
xz	0.756
yz	-0.283

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	210.001
(<r²>)^1/2	14.491

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

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

using model chemistry: BLYP/6-31G**

States and conformations

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