CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G*

	hartrees
Energy at 0K	-267.695147
Energy at 298.15K	-267.709997
Nuclear repulsion energy	266.284088

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 LSDA/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3501	3435	3.98
2	A	3496	3431	1.87
3	A	3405	3342	1.68
4	A	3357	3295	23.67
5	A	3069	3012	19.33
6	A	3054	2997	34.06
7	A	3031	2975	2.21
8	A	2990	2934	30.03
9	A	2984	2928	24.58
10	A	2972	2916	19.69
11	A	2861	2808	100.68
12	A	2828	2775	96.93
13	A	1615	1584	50.28
14	A	1594	1564	68.92
15	A	1473	1445	7.22
16	A	1471	1443	11.60
17	A	1456	1429	7.33
18	A	1438	1411	3.97
19	A	1399	1373	2.20
20	A	1382	1356	7.81
21	A	1371	1346	7.46
22	A	1346	1321	11.18
23	A	1299	1275	1.83
24	A	1262	1238	1.57
25	A	1251	1227	5.00
26	A	1225	1202	1.37
27	A	1164	1142	5.66
28	A	1151	1130	6.28
29	A	1109	1089	5.15
30	A	1080	1060	1.73
31	A	1047	1027	7.34
32	A	1002	983	5.18
33	A	967	949	14.47
34	A	932	914	17.56
35	A	889	872	44.40
36	A	850	834	150.78
37	A	810	795	58.85
38	A	754	740	2.82
39	A	622	610	18.36
40	A	454	446	14.19
41	A	382	375	24.30
42	A	372	365	54.47
43	A	309	303	21.41
44	A	304	298	18.28
45	A	246	242	13.57
46	A	215	211	1.73
47	A	155	152	7.33
48	A	95	94	1.24

Unscaled Zero Point Vibrational Energy (zpe) 36018.7 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 35345.1 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 LSDA/6-31G*

A	B	C
0.19218	0.07626	0.06687

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

Geometric Data calculated at LSDA/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.869	-0.568	-0.706
H2	1.600	0.244	-1.284
H3	2.885	-0.685	-0.757
C4	-2.350	-0.288	-0.161
H5	-3.023	-1.104	-0.475
H6	-2.744	0.119	0.789
H7	-2.441	0.501	-0.931
N8	0.029	1.443	-0.288
H9	0.522	2.213	0.179
H10	-0.927	1.766	-0.470
C11	-0.926	-0.771	-0.010
H12	-0.895	-1.653	0.658
H13	-0.505	-1.100	-0.978
C14	1.438	-0.255	0.633
H15	2.057	0.514	1.162
H16	1.458	-1.162	1.270
C17	0.013	0.269	0.569
H18	-0.321	0.492	1.612

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0321	1.0236	4.2630	4.9264	4.8979	4.4461	2.7568	3.2139	3.6495	2.8876	3.2682	2.4479	1.4411	2.1667	2.1035	2.4022	3.3601
H2	1.0321		1.6708	4.1401	4.8823	4.8146	4.0639	2.2122	2.6791	3.0597	3.0054	3.6871	2.5158	1.9871	2.5024	2.9182	2.4393	3.4834
H3	1.0236	1.6708		5.2831	5.9288	5.8925	5.4586	3.5915	3.8543	4.5406	3.8842	4.1507	3.4218	2.0521	2.4094	2.5238	3.3039	4.1558
C4	4.2630	4.1401	5.2831		1.1030	1.1065	1.1062	2.9445	3.8233	2.5172	1.5111	2.1564	2.1749	3.8699	4.6705	4.1607	2.5344	2.8051
H5	4.9264	4.8823	5.9288	1.1030		1.7807	1.7669	3.9790	4.8983	3.5530	2.1732	2.4719	2.5676	4.6736	5.5768	4.8089	3.4908	3.7684
H6	4.8979	4.8146	5.8925	1.1065	1.7807		1.7878	3.2561	3.9272	2.7563	2.1766	2.5649	3.1022	4.2015	4.8319	4.4197	2.7696	2.5864
H7	4.4461	4.0639	5.4586	1.1062	1.7669	1.7878		2.7206	3.5975	2.0255	2.1822	3.0910	2.5129	4.2497	4.9609	4.7760	2.8848	3.3109
N8	2.7568	2.2122	3.5915	2.9445	3.9790	3.2561	2.7206		1.0269	1.0259	2.4271	3.3666	2.6881	2.3900	2.6597	3.3540	1.4530	2.1531
H9	3.2139	2.6791	3.8543	3.8233	4.8983	3.9272	3.5975	1.0269		1.6499	3.3224	4.1457	3.6564	2.6709	2.4912	3.6679	2.0471	2.3929
H10	3.6495	3.0597	4.5406	2.5172	3.5530	2.7563	2.0255	1.0259	1.6499		2.5784	3.6005	2.9409	3.3002	3.6241	4.1577	2.0501	2.5153
C11	2.8876	3.0054	3.8842	1.5111	2.1732	2.1766	2.1822	2.4271	3.3224	2.5784		1.1067	1.1055	2.5034	3.4532	2.7339	1.5158	2.1429
H12	3.2682	3.6871	4.1507	2.1564	2.4719	2.5649	3.0910	3.3666	4.1457	3.6005	1.1067		1.7700	2.7203	3.6974	2.4811	2.1278	2.4171
H13	2.4479	2.5158	3.4218	2.1749	2.5676	3.1022	2.5129	2.6881	3.6564	2.9409	1.1055	1.7700		2.6611	3.7076	2.9845	2.1289	3.0452
C14	1.4411	1.9871	2.0521	3.8699	4.6736	4.2015	4.2497	2.3900	2.6709	3.3002	2.5034	2.7203	2.6611		1.1202	1.1083	1.5196	2.1465
H15	2.1667	2.5024	2.4094	4.6705	5.5768	4.8319	4.9609	2.6597	2.4912	3.6241	3.4532	3.6974	3.7076	1.1202		1.7831	2.1429	2.4201
H16	2.1035	2.9182	2.5238	4.1607	4.8089	4.4197	4.7760	3.3540	3.6679	4.1577	2.7339	2.4811	2.9845	1.1083	1.7831		2.1512	2.4526
C17	2.4022	2.4393	3.3039	2.5344	3.4908	2.7696	2.8848	1.4530	2.0471	2.0501	1.5158	2.1278	2.1289	1.5196	2.1429	2.1512		1.1178
H18	3.3601	3.4834	4.1558	2.8051	3.7684	2.5864	3.3109	2.1531	2.3929	2.5153	2.1429	2.4171	3.0452	2.1465	2.4201	2.4526	1.1178

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	114.965	N1	C14	H16	110.521
N1	C14	C17	108.432	H2	N1	H3	108.731
H2	N1	C14	105.734	H3	N1	C14	111.610
C4	C11	H12	109.964	C4	C11	H13	111.503
C4	C11	C17	113.710	H5	C4	H6	107.400
H5	C4	H7	106.217	H5	C4	C11	111.515
H6	C4	H7	107.795	H6	C4	C11	111.575
H7	C4	C11	112.051	N8	C17	C11	109.663
N8	C17	C14	107.008	N8	C17	H18	113.118
H9	N8	H10	106.974	H9	N8	C17	110.086
H10	N8	C17	110.395	C11	C17	C14	111.126
C11	C17	H18	107.962	H12	C11	H13	106.285
H12	C11	C17	107.436	H13	C11	C17	107.591
C14	C17	H18	107.986	H15	C14	H16	106.287
H15	C14	C17	107.574	H16	C14	C17	108.890

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.727
2	H	0.326
3	H	0.309
4	C	-0.556
5	H	0.181
6	H	0.167
7	H	0.168
8	N	-0.737
9	H	0.314
10	H	0.318
11	C	-0.287
12	H	0.157
13	H	0.193
14	C	-0.197
15	H	0.120
16	H	0.159
17	C	-0.035
18	H	0.126

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

	x	y	z	Total
	-0.067	1.665	1.083	1.987
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.540	0.623	0.564
y	0.623	-38.111	-0.489
z	0.564	-0.489	-40.800

Traceless
	x	y	z
x	3.916	0.623	0.564
y	0.623	0.059	-0.489
z	0.564	-0.489	-3.975

Polar
3z²-r²	-7.950
x²-y²	2.571
xy	0.623
xz	0.564
yz	-0.489

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

	x	y	z
x	9.978	0.017	0.110
y	0.017	8.408	-0.060
z	0.110	-0.060	8.156

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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