CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-268.771718
Energy at 298.15K	-268.786393
Nuclear repulsion energy	261.837918

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3467	3410	0.35
2	A	3466	3409	0.70
3	A	3376	3320	4.22
4	A	3368	3312	10.40
5	A	3056	3005	37.29
6	A	3052	3002	39.58
7	A	3030	2980	9.05
8	A	2990	2941	56.16
9	A	2985	2936	7.05
10	A	2972	2923	27.23
11	A	2858	2811	116.68
12	A	2832	2786	90.19
13	A	1644	1617	34.32
14	A	1626	1599	45.11
15	A	1492	1467	3.62
16	A	1491	1466	9.12
17	A	1481	1457	4.40
18	A	1458	1434	2.26
19	A	1397	1374	2.44
20	A	1395	1372	12.46
21	A	1389	1366	1.23
22	A	1355	1332	13.41
23	A	1313	1292	1.77
24	A	1277	1256	0.55
25	A	1263	1242	2.61
26	A	1237	1216	0.97
27	A	1168	1149	4.43
28	A	1131	1112	6.57
29	A	1092	1074	1.97
30	A	1054	1037	5.23
31	A	1048	1031	1.66
32	A	996	979	0.46
33	A	962	946	27.17
34	A	918	903	49.34
35	A	907	892	38.87
36	A	856	842	134.31
37	A	806	793	17.94
38	A	750	738	1.42
39	A	610	600	18.29
40	A	438	431	6.48
41	A	376	370	7.24
42	A	341	336	51.85
43	A	281	277	25.11
44	A	280	276	32.20
45	A	239	235	7.93
46	A	213	210	2.95
47	A	145	143	6.22
48	A	83	81	0.97

Unscaled Zero Point Vibrational Energy (zpe) 35980.7 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 35387.0 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 PBEPBEultrafine/6-31G*

A	B	C
0.18609	0.07286	0.06319

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.947	-0.627	-0.667
H2	1.790	0.179	-1.288
H3	2.961	-0.776	-0.621
C4	-2.418	-0.323	-0.122
H5	-3.062	-1.154	-0.457
H6	-2.788	0.005	0.867
H7	-2.577	0.506	-0.835
N8	0.040	1.492	-0.330
H9	0.516	2.250	0.175
H10	-0.916	1.829	-0.492
C11	-0.949	-0.761	-0.057
H12	-0.868	-1.670	0.569
H13	-0.580	-1.041	-1.059
C14	1.444	-0.233	0.654
H15	2.050	0.556	1.164
H16	1.451	-1.114	1.324
C17	0.001	0.293	0.535
H18	-0.350	0.522	1.570

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0291	1.0258	4.4090	5.0408	5.0170	4.6668	2.8703	3.3208	3.7758	2.9625	3.2460	2.5907	1.4663	2.1818	2.1085	2.4650	3.4057
H2	1.0291		1.6510	4.3954	5.0999	5.0631	4.4032	2.3890	2.8379	3.2683	3.1469	3.7321	2.6755	2.0148	2.4947	2.9340	2.5572	3.5874
H3	1.0258	1.6510		5.4206	6.0367	5.9893	5.6884	3.7093	3.9701	4.6723	3.9503	4.1076	3.5779	2.0538	2.4056	2.4852	3.3523	4.1769
C4	4.4090	4.3954	5.4206		1.1034	1.1058	1.1052	3.0622	3.9137	2.6504	1.5341	2.1662	2.1837	3.9400	4.7321	4.2052	2.5815	2.8025
H5	5.0408	5.0999	6.0367	1.1034		1.7813	1.7701	4.0788	4.9789	3.6749	2.1858	2.4762	2.5559	4.7312	5.6293	4.8518	3.5302	3.7782
H6	5.0170	5.0631	5.9893	1.1058	1.7813		1.7865	3.4114	4.0538	2.9455	2.1963	2.5657	3.1106	4.2442	4.8788	4.4081	2.8235	2.5896
H7	4.6668	4.4032	5.6884	1.1052	1.7701	1.7865		2.8418	3.6922	2.1514	2.2050	3.1026	2.5355	4.3514	5.0415	4.8490	2.9279	3.2784
N8	2.8703	2.3890	3.7093	3.0622	4.0788	3.4114	2.8418		1.0280	1.0263	2.4757	3.4098	2.7070	2.4323	2.6745	3.3937	1.4791	2.1689
H9	3.3208	2.8379	3.9701	3.9137	4.9789	4.0538	3.6922	1.0280		1.6352	3.3567	4.1752	3.6811	2.6935	2.4903	3.6751	2.0550	2.3836
H10	3.7758	3.2683	4.6723	2.6504	3.6749	2.9455	2.1514	1.0263	1.6352		2.6268	3.6563	2.9441	3.3371	3.6284	4.1907	2.0631	2.5065
C11	2.9625	3.1469	3.9503	1.5341	2.1858	2.1963	2.2050	2.4757	3.3567	2.6268		1.1061	1.1032	2.5517	3.4963	2.7915	1.5383	2.1575
H12	3.2460	3.7321	4.1076	2.1662	2.4762	2.5657	3.1026	3.4098	4.1752	3.6563	1.1061		1.7683	2.7231	3.7181	2.5014	2.1469	2.4648
H13	2.5907	2.6755	3.5779	2.1837	2.5559	3.1106	2.5355	2.7070	3.6811	2.9441	1.1032	1.7683		2.7716	3.7961	3.1320	2.1583	3.0670
C14	1.4663	2.0148	2.0538	3.9400	4.7312	4.2442	4.3514	2.4323	2.6935	3.3371	2.5517	2.7231	2.7716		1.1185	1.1067	1.5405	2.1517
H15	2.1818	2.4947	2.4056	4.7321	5.6293	4.8788	5.0415	2.6745	2.4903	3.6284	3.4963	3.7181	3.7961	1.1185		1.7810	2.1596	2.4349
H16	2.1085	2.9340	2.4852	4.2052	4.8518	4.4081	4.8490	3.3937	3.6751	4.1907	2.7915	2.5014	3.1320	1.1067	1.7810		2.1687	2.4454
C17	2.4650	2.5572	3.3523	2.5815	3.5302	2.8235	2.9279	1.4791	2.0550	2.0631	1.5383	2.1469	2.1583	1.5405	2.1596	2.1687		1.1165
H18	3.4057	3.5874	4.1769	2.8025	3.7782	2.5896	3.2784	2.1689	2.3836	2.5065	2.1575	2.4648	3.0670	2.1517	2.4349	2.4454	1.1165

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	114.473	N1	C14	H16	109.267
N1	C14	C17	110.111	H2	N1	H3	106.924
H2	N1	C14	106.365	H3	N1	C14	109.737
C4	C11	H12	109.196	C4	C11	H13	110.730
C4	C11	C17	114.328	H5	C4	H6	107.470
H5	C4	H7	106.532	H5	C4	C11	110.886
H6	C4	H7	107.804	H6	C4	C11	111.574
H7	C4	C11	112.308	N8	C17	C11	110.252
N8	C17	C14	107.307	N8	C17	H18	112.608
H9	N8	H10	105.499	H9	N8	C17	108.775
H10	N8	C17	109.541	C11	C17	C14	111.956
C11	C17	H18	107.656	H12	C11	H13	106.338
H12	C11	C17	107.434	H13	C11	C17	108.464
C14	C17	H18	107.077	H15	C14	H16	106.332
H15	C14	C17	107.562	H16	C14	C17	108.916

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.705
2	H	0.313
3	H	0.292
4	C	-0.501
5	H	0.163
6	H	0.152
7	H	0.153
8	N	-0.716
9	H	0.295
10	H	0.304
11	C	-0.264
12	H	0.145
13	H	0.178
14	C	-0.166
15	H	0.110
16	H	0.147
17	C	-0.014
18	H	0.114

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

	x	y	z	Total
	-0.007	1.543	1.204	1.957
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.411	0.515	0.766
y	0.515	-38.382	-0.332
z	0.766	-0.332	-40.764

Traceless
	x	y	z
x	4.162	0.515	0.766
y	0.515	-0.294	-0.332
z	0.766	-0.332	-3.868

Polar
3z²-r²	-7.736
x²-y²	2.971
xy	0.515
xz	0.766
yz	-0.332

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

	x	y	z
x	9.991	-0.020	0.118
y	-0.020	8.450	-0.070
z	0.118	-0.070	8.072

<r²> (average value of r²) Å²

<r²>	206.630
(<r²>)^1/2	14.375

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

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

States and conformations

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