CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31+G**

	hartrees
Energy at 0K	-268.811910
Energy at 298.15K	-268.826482
Nuclear repulsion energy	261.314577

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 PBEPBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3520	3480	5.07
2	A	3514	3474	1.44
3	A	3422	3383	1.81
4	A	3417	3378	5.92
5	A	3051	3016	36.82
6	A	3047	3012	40.65
7	A	3025	2990	7.82
8	A	2993	2959	42.69
9	A	2983	2949	13.83
10	A	2965	2931	34.10
11	A	2862	2830	131.63
12	A	2842	2809	78.82
13	A	1608	1590	46.41
14	A	1589	1570	54.05
15	A	1462	1445	9.59
16	A	1461	1444	8.73
17	A	1453	1437	6.14
18	A	1434	1417	2.46
19	A	1377	1361	3.81
20	A	1372	1356	10.03
21	A	1365	1349	2.81
22	A	1334	1318	16.76
23	A	1296	1281	2.36
24	A	1260	1246	0.75
25	A	1242	1228	2.74
26	A	1219	1205	1.54
27	A	1151	1138	2.82
28	A	1115	1102	5.49
29	A	1073	1061	5.37
30	A	1038	1027	4.78
31	A	1035	1023	3.04
32	A	981	970	2.93
33	A	946	936	19.32
34	A	895	885	15.77
35	A	870	860	58.16
36	A	819	810	148.50
37	A	789	780	43.31
38	A	743	735	2.93
39	A	605	598	21.41
40	A	433	428	5.77
41	A	370	366	4.34
42	A	331	327	36.05
43	A	271	268	41.94
44	A	264	261	18.94
45	A	232	229	5.47
46	A	208	206	3.82
47	A	138	136	5.83
48	A	89	88	0.55

Unscaled Zero Point Vibrational Energy (zpe) 35751.5 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 35343.9 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 PBEPBE/6-31+G**

A	B	C
0.18570	0.07233	0.06257

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

Geometric Data calculated at PBEPBE/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.972	-0.622	-0.651
H2	1.873	0.169	-1.297
H3	2.965	-0.856	-0.587
C4	-2.425	-0.337	-0.110
H5	-3.064	-1.164	-0.463
H6	-2.786	-0.042	0.892
H7	-2.604	0.511	-0.795
N8	0.028	1.502	-0.327
H9	0.503	2.268	0.162
H10	-0.920	1.830	-0.532
C11	-0.950	-0.760	-0.077
H12	-0.850	-1.680	0.528
H13	-0.596	-1.015	-1.090
C14	1.440	-0.224	0.657
H15	2.038	0.568	1.169
H16	1.442	-1.103	1.328
C17	-0.005	0.294	0.525
H18	-0.362	0.518	1.558

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0260	1.0228	4.4393	5.0680	5.0352	4.7159	2.8967	3.3417	3.7926	2.9810	3.2357	2.6340	1.4668	2.1748	2.1037	2.4752	3.4092
H2	1.0260		1.6577	4.4877	5.1810	5.1521	4.5177	2.4737	2.8999	3.3379	3.2129	3.7633	2.7456	2.0398	2.5029	2.9481	2.6192	3.6423
H3	1.0228	1.6577		5.4365	6.0381	5.9941	5.7382	3.7752	4.0475	4.7231	3.9498	4.0591	3.5997	2.0670	2.4431	2.4586	3.3732	4.1902
C4	4.4393	4.4877	5.4365		1.1027	1.1051	1.1045	3.0736	3.9283	2.6718	1.5351	2.1666	2.1833	3.9428	4.7305	4.1971	2.5809	2.7872
H5	5.0680	5.1810	6.0381	1.1027		1.7804	1.7684	4.0845	4.9886	3.6828	2.1860	2.4800	2.5508	4.7354	5.6294	4.8492	3.5297	3.7692
H6	5.0352	5.1521	5.9941	1.1051	1.7804		1.7851	3.4340	4.0852	3.0028	2.1964	2.5619	3.1097	4.2370	4.8708	4.3815	2.8258	2.5754
H7	4.7159	4.5177	5.7382	1.1045	1.7684	1.7851		2.8510	3.6951	2.1553	2.2060	3.1030	2.5391	4.3596	5.0407	4.8462	2.9235	3.2499
N8	2.8967	2.4737	3.7752	3.0736	4.0845	3.4340	2.8510		1.0253	1.0236	2.4771	3.4094	2.7023	2.4376	2.6737	3.3948	1.4787	2.1620
H9	3.3417	2.8999	4.0475	3.9283	4.9886	4.0852	3.6951	1.0253		1.6420	3.3669	4.1889	3.6806	2.7082	2.5020	3.6887	2.0703	2.4001
H10	3.7926	3.3379	4.7231	2.6718	3.6828	3.0028	2.1553	1.0236	1.6420		2.6297	3.6668	2.9166	3.3469	3.6375	4.1999	2.0769	2.5296
C11	2.9810	3.2129	3.9498	1.5351	2.1860	2.1964	2.2060	2.4771	3.3669	2.6297		1.1054	1.1030	2.5575	3.4993	2.7955	1.5385	2.1561
H12	3.2357	3.7633	4.0591	2.1666	2.4800	2.5619	3.1030	3.4094	4.1889	3.6668	1.1054		1.7676	2.7166	3.7152	2.4950	2.1468	2.4749
H13	2.6340	2.7456	3.5997	2.1833	2.5508	3.1097	2.5391	2.7023	3.6806	2.9166	1.1030	1.7676		2.7968	3.8133	3.1629	2.1606	3.0676
C14	1.4668	2.0398	2.0670	3.9428	4.7354	4.2370	4.3596	2.4376	2.7082	3.3469	2.5575	2.7166	2.7968		1.1164	1.1055	1.5407	2.1471
H15	2.1748	2.5029	2.4431	4.7305	5.6294	4.8708	5.0407	2.6737	2.5020	3.6375	3.4993	3.7152	3.8133	1.1164		1.7815	2.1592	2.4323
H16	2.1037	2.9481	2.4586	4.1971	4.8492	4.3815	4.8462	3.3948	3.6887	4.1999	2.7955	2.4950	3.1629	1.1055	1.7815		2.1656	2.4366
C17	2.4752	2.6192	3.3732	2.5809	3.5297	2.8258	2.9235	1.4787	2.0703	2.0769	1.5385	2.1468	2.1606	1.5407	2.1592	2.1656		1.1154
H18	3.4092	3.6423	4.1902	2.7872	3.7692	2.5754	3.2499	2.1620	2.4001	2.5296	2.1561	2.4749	3.0676	2.1471	2.4323	2.4366	1.1154

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	113.999	N1	C14	H16	108.923
N1	C14	C17	110.750	H2	N1	H3	108.017
H2	N1	C14	108.529	H3	N1	C14	110.995
C4	C11	H12	109.201	C4	C11	H13	110.642
C4	C11	C17	114.225	H5	C4	H6	107.499
H5	C4	H7	106.489	H5	C4	C11	110.879
H6	C4	H7	107.785	H6	C4	C11	111.556
H7	C4	C11	112.366	N8	C17	C11	110.352
N8	C17	C14	107.653	N8	C17	H18	112.140
H9	N8	H10	106.531	H9	N8	C17	110.229
H10	N8	C17	110.880	C11	C17	C14	112.321
C11	C17	H18	107.600	H12	C11	H13	106.335
H12	C11	C17	107.454	H13	C11	C17	108.643
C14	C17	H18	106.777	H15	C14	H16	106.607
H15	C14	C17	107.637	H16	C14	C17	108.736

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.611
2	H	0.312
3	H	0.290
4	C	-0.660
5	H	0.174
6	H	0.169
7	H	0.155
8	N	-0.648
9	H	0.287
10	H	0.284
11	C	-0.225
12	H	0.162
13	H	0.199
14	C	-0.465
15	H	0.131
16	H	0.159
17	C	0.150
18	H	0.140

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

	x	y	z	Total
	-0.003	1.275	1.307	1.826
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.762	0.299	1.107
y	0.299	-39.903	-0.522
z	1.107	-0.522	-42.290

Traceless
	x	y	z
x	4.335	0.299	1.107
y	0.299	-0.377	-0.522
z	1.107	-0.522	-3.958

Polar
3z²-r²	-7.915
x²-y²	3.141
xy	0.299
xz	1.107
yz	-0.522

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

	x	y	z
x	11.506	0.061	0.028
y	0.061	10.058	0.133
z	0.028	0.133	9.763

<r²> (average value of r²) Å²

<r²>	208.970
(<r²>)^1/2	14.456

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

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

using model chemistry: PBEPBE/6-31+G**

States and conformations

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