CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-269.164573
Energy at 298.15K	-269.179371
Nuclear repulsion energy	262.313853

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3581	3441	1.17
2	A	3577	3437	0.21
3	A	3491	3354	1.69
4	A	3490	3354	6.42
5	A	3119	2996	41.55
6	A	3108	2987	38.94
7	A	3090	2969	17.00
8	A	3054	2934	58.01
9	A	3047	2927	6.05
10	A	3033	2914	28.52
11	A	2930	2815	121.00
12	A	2910	2796	75.03
13	A	1665	1599	35.09
14	A	1647	1582	42.78
15	A	1527	1468	4.33
16	A	1522	1462	6.10
17	A	1514	1455	3.55
18	A	1495	1437	1.47
19	A	1437	1381	10.77
20	A	1435	1378	4.72
21	A	1426	1370	1.13
22	A	1397	1342	14.96
23	A	1353	1300	2.73
24	A	1311	1260	1.00
25	A	1293	1242	2.14
26	A	1267	1217	1.48
27	A	1197	1151	4.53
28	A	1155	1110	6.75
29	A	1106	1063	1.35
30	A	1078	1035	4.86
31	A	1059	1017	2.17
32	A	1014	975	1.59
33	A	979	940	22.73
34	A	922	886	23.71
35	A	916	880	57.09
36	A	864	830	148.30
37	A	818	786	22.77
38	A	768	738	1.81
39	A	622	598	18.97
40	A	447	429	5.52
41	A	384	369	5.19
42	A	341	328	39.92
43	A	283	272	37.45
44	A	276	265	23.78
45	A	238	228	9.00
46	A	218	210	3.10
47	A	146	140	5.72
48	A	88	84	1.02

Unscaled Zero Point Vibrational Energy (zpe) 36817.6 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 35374.3 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/6-31G**

A	B	C
0.18665	0.07284	0.06298

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.960	-0.630	-0.652
H2	1.836	0.153	-1.291
H3	2.956	-0.820	-0.590
C4	-2.420	-0.334	-0.114
H5	-3.051	-1.159	-0.458
H6	-2.784	-0.030	0.875
H7	-2.588	0.500	-0.805
N8	0.030	1.497	-0.332
H9	0.515	2.249	0.153
H10	-0.914	1.836	-0.500
C11	-0.947	-0.759	-0.066
H12	-0.856	-1.664	0.547
H13	-0.593	-1.026	-1.065
C14	1.439	-0.223	0.653
H15	2.038	0.564	1.152
H16	1.444	-1.089	1.328
C17	-0.002	0.298	0.525
H18	-0.352	0.525	1.550

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0181	1.0162	4.4221	5.0425	5.0195	4.6889	2.8896	3.3196	3.7891	2.9685	3.2309	2.6159	1.4626	2.1646	2.0963	2.4683	3.3951
H2	1.0181		1.6403	4.4424	5.1286	5.1062	4.4648	2.4475	2.8678	3.3196	3.1753	3.7326	2.7091	2.0197	2.4859	2.9246	2.5881	3.6056
H3	1.0162	1.6403		5.4187	6.0184	5.9769	5.7035	3.7413	3.9906	4.6940	3.9393	4.0675	3.5865	2.0505	2.4074	2.4572	3.3530	4.1637
C4	4.4221	4.4424	5.4187		1.0946	1.0968	1.0961	3.0658	3.9187	2.6690	1.5330	2.1565	2.1728	3.9356	4.7198	4.1926	2.5794	2.7890
H5	5.0425	5.1286	6.0184	1.0946		1.7673	1.7571	4.0698	4.9708	3.6795	2.1770	2.4662	2.5359	4.7193	5.6089	4.8378	3.5196	3.7618
H6	5.0195	5.1062	5.9769	1.0968	1.7673		1.7719	3.4213	4.0742	2.9778	2.1886	2.5488	3.0917	4.2334	4.8662	4.3827	2.8233	2.5839
H7	4.6889	4.4648	5.7035	1.0961	1.7571	1.7719		2.8412	3.6892	2.1636	2.1964	3.0842	2.5255	4.3437	5.0234	4.8307	2.9156	3.2472
N8	2.8896	2.4475	3.7413	3.0658	4.0698	3.4213	2.8412		1.0182	1.0163	2.4730	3.3990	2.6997	2.4321	2.6655	3.3826	1.4746	2.1524
H9	3.3196	2.8678	3.9906	3.9187	4.9708	4.0742	3.6892	1.0182		1.6248	3.3519	4.1654	3.6653	2.6856	2.4803	3.6579	2.0525	2.3822
H10	3.7891	3.3196	4.6940	2.6690	3.6795	2.9778	2.1636	1.0163	1.6248		2.6309	3.6537	2.9341	3.3320	3.6133	4.1776	2.0610	2.4969
C11	2.9685	3.1753	3.9393	1.5330	2.1770	2.1886	2.1964	2.4730	3.3519	2.6309		1.0971	1.0938	2.5494	3.4851	2.7877	1.5363	2.1478
H12	3.2309	3.7326	4.0675	2.1565	2.4662	2.5488	3.0842	3.3990	4.1654	3.6537	1.0971		1.7545	2.7126	3.7026	2.4970	2.1403	2.4603
H13	2.6159	2.7091	3.5865	2.1728	2.5359	3.0917	2.5255	2.6997	3.6653	2.9341	1.0938	1.7545		2.7794	3.7900	3.1434	2.1518	3.0499
C14	1.4626	2.0197	2.0505	3.9356	4.7193	4.2334	4.3437	2.4321	2.6856	3.3320	2.5494	2.7126	2.7794		1.1078	1.0975	1.5372	2.1384
H15	2.1646	2.4859	2.4074	4.7198	5.6089	4.8662	5.0234	2.6655	2.4803	3.6133	3.4851	3.7026	3.7900	1.1078		1.7650	2.1502	2.4234
H16	2.0963	2.9246	2.4572	4.1926	4.8378	4.3827	4.8307	3.3826	3.6579	4.1776	2.7877	2.4970	3.1434	1.0975	1.7650		2.1581	2.4253
C17	2.4683	2.5881	3.3530	2.5794	3.5196	2.8233	2.9156	1.4746	2.0525	2.0610	1.5363	2.1403	2.1518	1.5372	2.1502	2.1581		1.1066
H18	3.3951	3.6056	4.1637	2.7890	3.7618	2.5839	3.2472	2.1524	2.3822	2.4969	2.1478	2.4603	3.0499	2.1384	2.4234	2.4253	1.1066

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	114.020	N1	C14	H16	109.103
N1	C14	C17	110.712	H2	N1	H3	107.473
H2	N1	C14	107.661	H3	N1	C14	110.328
C4	C11	H12	109.031	C4	C11	H13	110.507
C4	C11	C17	114.360	H5	C4	H6	107.502
H5	C4	H7	106.652	H5	C4	C11	110.787
H6	C4	H7	107.803	H6	C4	C11	111.587
H7	C4	C11	112.254	N8	C17	C11	110.424
N8	C17	C14	107.687	N8	C17	H18	112.210
H9	N8	H10	105.999	H9	N8	C17	109.480
H10	N8	C17	110.312	C11	C17	C14	112.084
C11	C17	H18	107.600	H12	C11	H13	106.417
H12	C11	C17	107.560	H13	C11	C17	108.631
C14	C17	H18	106.833	H15	C14	H16	106.317
H15	C14	C17	107.655	H16	C14	C17	108.840

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	N	-0.604
2	H	0.252
3	H	0.230
4	C	-0.332
5	H	0.105
6	H	0.098
7	H	0.098
8	N	-0.611
9	H	0.233
10	H	0.239
11	C	-0.152
12	H	0.090
13	H	0.123
14	C	-0.035
15	H	0.058
16	H	0.093
17	C	0.052
18	H	0.061

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

	x	y	z	Total
	0.050	1.451	1.191	1.877
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.448	0.393	0.760
y	0.393	-38.417	-0.317
z	0.760	-0.317	-40.657

Traceless
	x	y	z
x	4.089	0.393	0.760
y	0.393	-0.365	-0.317
z	0.760	-0.317	-3.724

Polar
3z²-r²	-7.448
x²-y²	2.969
xy	0.393
xz	0.760
yz	-0.317

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

	x	y	z
x	9.735	-0.029	0.121
y	-0.029	8.309	-0.094
z	0.121	-0.094	7.907

<r²> (average value of r²) Å²

<r²>	206.727
(<r²>)^1/2	14.378

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

using model chemistry: B3LYP/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: B3LYP/6-31G**

States and conformations

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