CCCBDB calculation results Page

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

Energy calculated at BLYP/6-311G**

	hartrees
Energy at 0K	-269.077279
Energy at 298.15K	-269.091853
Nuclear repulsion energy	260.258328

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3450	3436	0.25
2	A	3448	3434	0.52
3	A	3373	3360	4.43
4	A	3369	3356	7.56
5	A	3018	3006	46.54
6	A	3005	2994	46.30
7	A	2988	2976	21.25
8	A	2959	2948	59.01
9	A	2952	2941	7.09
10	A	2943	2931	32.26
11	A	2833	2822	125.50
12	A	2811	2800	88.41
13	A	1614	1608	33.86
14	A	1597	1590	43.50
15	A	1475	1469	4.24
16	A	1474	1468	7.90
17	A	1466	1460	4.25
18	A	1449	1444	1.54
19	A	1385	1379	10.81
20	A	1378	1373	1.94
21	A	1372	1366	0.71
22	A	1339	1334	11.08
23	A	1310	1305	1.90
24	A	1272	1267	0.46
25	A	1249	1244	1.69
26	A	1226	1222	1.27
27	A	1158	1153	4.02
28	A	1105	1101	5.30
29	A	1064	1060	0.49
30	A	1039	1035	5.31
31	A	1011	1007	2.24
32	A	977	973	0.94
33	A	935	932	17.57
34	A	884	881	52.77
35	A	882	878	27.97
36	A	830	827	124.04
37	A	787	784	22.35
38	A	742	739	3.18
39	A	599	596	18.80
40	A	433	431	5.49
41	A	371	369	4.39
42	A	330	328	35.09
43	A	272	271	36.82
44	A	257	256	16.22
45	A	224	223	10.51
46	A	209	208	4.22
47	A	139	139	6.96
48	A	83	83	1.39

Unscaled Zero Point Vibrational Energy (zpe) 35542.4 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 35403.7 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/6-311G**

A	B	C
0.18361	0.07164	0.06199

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

Geometric Data calculated at BLYP/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.975	-0.631	-0.663
H2	1.875	0.172	-1.293
H3	2.974	-0.842	-0.596
C4	-2.439	-0.335	-0.121
H5	-3.071	-1.167	-0.463
H6	-2.811	-0.020	0.867
H7	-2.603	0.496	-0.824
N8	0.031	1.510	-0.333
H9	0.503	2.270	0.168
H10	-0.920	1.840	-0.511
C11	-0.957	-0.766	-0.060
H12	-0.873	-1.671	0.563
H13	-0.595	-1.041	-1.060
C14	1.451	-0.226	0.659
H15	2.052	0.564	1.162
H16	1.459	-1.101	1.329
C17	-0.002	0.297	0.534
H18	-0.352	0.527	1.563

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0251	1.0230	4.4571	5.0789	5.0620	4.7176	2.9101	3.3572	3.8094	2.9969	3.2706	2.6326	1.4789	2.1832	2.1111	2.4902	3.4222
H2	1.0251		1.6495	4.4993	5.1916	5.1639	4.5146	2.4721	2.9011	3.3478	3.2284	3.7938	2.7620	2.0367	2.4925	2.9442	2.6221	3.6391
H3	1.0230	1.6495		5.4571	6.0555	6.0233	5.7397	3.7758	4.0459	4.7290	3.9682	4.1020	3.6043	2.0670	2.4324	2.4630	3.3802	4.1944
C4	4.4571	4.4993	5.4571		1.0998	1.1019	1.1010	3.0902	3.9399	2.6817	1.5441	2.1689	2.1867	3.9686	4.7562	4.2283	2.6012	2.8167
H5	5.0789	5.1916	6.0555	1.0998		1.7756	1.7650	4.0999	4.9987	3.6980	2.1892	2.4776	2.5507	4.7534	5.6468	4.8718	3.5437	3.7907
H6	5.0620	5.1639	6.0233	1.1019	1.7756		1.7810	3.4438	4.0887	2.9898	2.2029	2.5640	3.1095	4.2720	4.9068	4.4285	2.8467	2.6136
H7	4.7176	4.5146	5.7397	1.1010	1.7650	1.7810		2.8653	3.7121	2.1768	2.2099	3.1003	2.5400	4.3768	5.0618	4.8667	2.9413	3.2818
N8	2.9101	2.4721	3.7758	3.0902	4.0999	3.4438	2.8653		1.0250	1.0230	2.4957	3.4256	2.7254	2.4518	2.6855	3.4081	1.4911	2.1696
H9	3.3572	2.9011	4.0459	3.9399	4.9987	4.0887	3.7121	1.0250		1.6343	3.3762	4.1927	3.6981	2.7147	2.5097	3.6915	2.0695	2.3911
H10	3.8094	3.3478	4.7290	2.6817	3.6980	2.9898	2.1768	1.0230	1.6343		2.6450	3.6722	2.9513	3.3558	3.6419	4.2069	2.0782	2.5205
C11	2.9969	3.2284	3.9682	1.5441	2.1892	2.2029	2.2099	2.4957	3.3762	2.6450		1.1021	1.0985	2.5705	3.5097	2.8069	1.5473	2.1616
H12	3.2706	3.7938	4.1020	2.1689	2.4776	2.5640	3.1003	3.4256	4.1927	3.6722	1.1021		1.7625	2.7380	3.7295	2.5194	2.1519	2.4702
H13	2.6326	2.7620	3.6043	2.1867	2.5507	3.1095	2.5400	2.7254	3.6981	2.9513	1.0985	1.7625		2.7935	3.8106	3.1505	2.1635	3.0657
C14	1.4789	2.0367	2.0670	3.9686	4.7534	4.2720	4.3768	2.4518	2.7147	3.3558	2.5705	2.7380	2.7935		1.1131	1.1022	1.5489	2.1527
H15	2.1832	2.4925	2.4324	4.7562	5.6468	4.9068	5.0618	2.6855	2.5097	3.6419	3.5097	3.7295	3.8106	1.1131		1.7758	2.1644	2.4372
H16	2.1111	2.9442	2.4630	4.2283	4.8718	4.4285	4.8667	3.4081	3.6915	4.2069	2.8069	2.5194	3.1505	1.1022	1.7758		2.1724	2.4461
C17	2.4902	2.6221	3.3802	2.6012	3.5437	2.8467	2.9413	1.4911	2.0695	2.0782	1.5473	2.1519	2.1635	1.5489	2.1644	2.1724		1.1115
H18	3.4222	3.6391	4.1944	2.8167	3.7907	2.6136	3.2818	2.1696	2.3911	2.5205	2.1616	2.4702	3.0657	2.1527	2.4372	2.4461	1.1115

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	114.026	N1	C14	H16	108.881
N1	C14	C17	110.641	H2	N1	H3	107.296
H2	N1	C14	107.474	H3	N1	C14	110.077
C4	C11	H12	108.948	C4	C11	H13	110.551
C4	C11	C17	114.589	H5	C4	H6	107.503
H5	C4	H7	106.640	H5	C4	C11	110.670
H6	C4	H7	107.895	H6	C4	C11	111.631
H7	C4	C11	112.249	N8	C17	C11	110.436
N8	C17	C14	107.498	N8	C17	H18	112.132
H9	N8	H10	105.876	H9	N8	C17	109.274
H10	N8	C17	110.116	C11	C17	C14	112.246
C11	C17	H18	107.654	H12	C11	H13	106.436
H12	C11	C17	107.432	H13	C11	C17	108.531
C14	C17	H18	106.876	H15	C14	H16	106.563
H15	C14	C17	107.668	H16	C14	C17	108.886

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	N	-0.434
2	H	0.189
3	H	0.177
4	C	-0.294
5	H	0.107
6	H	0.094
7	H	0.092
8	N	-0.432
9	H	0.181
10	H	0.184
11	C	-0.166
12	H	0.095
13	H	0.111
14	C	-0.077
15	H	0.074
16	H	0.098
17	C	-0.089
18	H	0.088

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

	x	y	z	Total
	0.080	1.345	1.212	1.812
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.733	0.280	0.820
y	0.280	-39.401	-0.364
z	0.820	-0.364	-41.738

Traceless
	x	y	z
x	3.836	0.280	0.820
y	0.280	-0.166	-0.364
z	0.820	-0.364	-3.671

Polar
3z²-r²	-7.341
x²-y²	2.668
xy	0.280
xz	0.820
yz	-0.364

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

	x	y	z
x	11.078	0.006	0.144
y	0.006	9.356	-0.015
z	0.144	-0.015	8.945

<r²> (average value of r²) Å²

<r²>	210.395
(<r²>)^1/2	14.505

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

using model chemistry: BLYP/6-311G**

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/6-311G**

States and conformations

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