CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-269.180127
Energy at 298.15K	-269.194852
Nuclear repulsion energy	261.722475

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3603	3474	5.76
2	A	3596	3468	1.46
3	A	3509	3383	3.54
4	A	3508	3382	0.77
5	A	3110	2999	43.44
6	A	3100	2989	41.69
7	A	3082	2972	17.28
8	A	3057	2947	46.43
9	A	3044	2935	12.42
10	A	3027	2919	35.22
11	A	2936	2830	133.83
12	A	2918	2813	64.89
13	A	1661	1602	47.98
14	A	1644	1585	52.28
15	A	1515	1460	6.72
16	A	1511	1457	9.11
17	A	1504	1450	5.53
18	A	1487	1434	1.80
19	A	1428	1377	9.63
20	A	1424	1373	5.21
21	A	1418	1367	2.00
22	A	1386	1336	18.18
23	A	1346	1298	2.78
24	A	1304	1257	1.15
25	A	1286	1240	2.76
26	A	1256	1211	1.90
27	A	1189	1147	3.19
28	A	1146	1105	6.35
29	A	1097	1058	3.52
30	A	1068	1029	7.20
31	A	1052	1014	3.00
32	A	1007	971	1.71
33	A	970	936	23.76
34	A	911	879	11.23
35	A	891	859	66.26
36	A	838	808	158.18
37	A	806	777	46.96
38	A	766	738	2.06
39	A	620	598	21.53
40	A	443	428	5.38
41	A	380	367	4.05
42	A	336	324	32.72
43	A	276	267	46.61
44	A	267	257	16.66
45	A	235	226	6.43
46	A	216	208	2.99
47	A	140	135	4.61
48	A	88	85	0.66

Unscaled Zero Point Vibrational Energy (zpe) 36699.7 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 35385.8 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/6-31+G**

A	B	C
0.18616	0.07231	0.06236

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.984	-0.626	-0.636
H2	1.910	0.146	-1.295
H3	2.961	-0.887	-0.557
C4	-2.428	-0.346	-0.100
H5	-3.056	-1.168	-0.459
H6	-2.778	-0.076	0.904
H7	-2.619	0.507	-0.762
N8	0.024	1.508	-0.329
H9	0.505	2.267	0.149
H10	-0.913	1.838	-0.540
C11	-0.949	-0.755	-0.090
H12	-0.838	-1.676	0.497
H13	-0.612	-0.992	-1.103
C14	1.434	-0.218	0.658
H15	2.026	0.570	1.160
H16	1.432	-1.086	1.329
C17	-0.007	0.297	0.514
H18	-0.366	0.520	1.537

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0172	1.0152	4.4531	5.0715	5.0348	4.7421	2.9134	3.3421	3.8038	2.9863	3.2169	2.6621	1.4639	2.1590	2.0920	2.4780	3.3994
H2	1.0172		1.6482	4.5265	5.2044	5.1830	4.5750	2.5191	2.9249	3.3765	3.2313	3.7526	2.7730	2.0424	2.4941	2.9373	2.6406	3.6521
H3	1.0152	1.6482		5.4360	6.0245	5.9779	5.7560	3.7969	4.0594	4.7366	3.9408	4.0211	3.6160	2.0630	2.4390	2.4358	3.3711	4.1756
C4	4.4531	4.5265	5.4360		1.0952	1.0973	1.0965	3.0822	3.9356	2.6939	1.5345	2.1575	2.1735	3.9381	4.7192	4.1827	2.5791	2.7714
H5	5.0715	5.2044	6.0245	1.0952		1.7688	1.7580	4.0820	4.9847	3.6927	2.1780	2.4678	2.5340	4.7233	5.6101	4.8318	3.5197	3.7506
H6	5.0348	5.1830	5.9779	1.0973	1.7688		1.7727	3.4466	4.1033	3.0377	2.1894	2.5473	3.0924	4.2219	4.8545	4.3508	2.8228	2.5637
H7	4.7421	4.5750	5.7560	1.0965	1.7580	1.7727		2.8593	3.6995	2.1752	2.1990	3.0863	2.5288	4.3559	5.0282	4.8299	2.9150	3.2192
N8	2.9134	2.5191	3.7969	3.0822	4.0820	3.4466	2.8593		1.0174	1.0155	2.4751	3.3999	2.6928	2.4373	2.6655	3.3850	1.4755	2.1466
H9	3.3421	2.9249	4.0594	3.9356	4.9847	4.1033	3.6995	1.0174		1.6335	3.3622	4.1794	3.6648	2.7012	2.4929	3.6733	2.0675	2.3954
H10	3.8038	3.3765	4.7366	2.6939	3.6927	3.0377	2.1752	1.0155	1.6335		2.6322	3.6643	2.9007	3.3422	3.6244	4.1883	2.0750	2.5200
C11	2.9863	3.2313	3.9408	1.5345	2.1780	2.1894	2.1990	2.4751	3.3622	2.6322		1.0973	1.0943	2.5552	3.4894	2.7919	1.5365	2.1475
H12	3.2169	3.7526	4.0211	2.1575	2.4678	2.5473	3.0863	3.3999	4.1794	3.6643	1.0973		1.7555	2.7043	3.6999	2.4888	2.1408	2.4744
H13	2.6621	2.7730	3.6160	2.1735	2.5340	3.0924	2.5288	2.6928	3.6648	2.9007	1.0943	1.7555		2.8081	3.8109	3.1784	2.1550	3.0521
C14	1.4639	2.0424	2.0630	3.9381	4.7233	4.2219	4.3559	2.4373	2.7012	3.3422	2.5552	2.7043	2.8081		1.1068	1.0970	1.5376	2.1349
H15	2.1590	2.4941	2.4390	4.7192	5.6101	4.8545	5.0282	2.6655	2.4929	3.6244	3.4894	3.6999	3.8109	1.1068		1.7678	2.1511	2.4224
H16	2.0920	2.9373	2.4358	4.1827	4.8318	4.3508	4.8299	3.3850	3.6733	4.1883	2.7919	2.4888	3.1784	1.0970	1.7678		2.1562	2.4200
C17	2.4780	2.6406	3.3711	2.5791	3.5197	2.8228	2.9150	1.4755	2.0675	2.0750	1.5365	2.1408	2.1550	1.5376	2.1511	2.1562		1.1060
H18	3.3994	3.6521	4.1756	2.7714	3.7506	2.5637	3.2192	2.1466	2.3954	2.5200	2.1475	2.4744	3.0521	2.1349	2.4224	2.4200	1.1060

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	113.523	N1	C14	H16	108.709
N1	C14	C17	111.274	H2	N1	H3	108.378
H2	N1	C14	109.489	H3	N1	C14	111.356
C4	C11	H12	108.993	C4	C11	H13	110.418
C4	C11	C17	114.244	H5	C4	H6	107.560
H5	C4	H7	106.666	H5	C4	C11	110.720
H6	C4	H7	107.812	H6	C4	C11	111.511
H7	C4	C11	112.323	N8	C17	C11	110.507
N8	C17	C14	107.963	N8	C17	H18	111.719
H9	N8	H10	106.945	H9	N8	C17	110.730
H10	N8	C17	111.481	C11	C17	C14	112.452
C11	C17	H18	107.601	H12	C11	H13	106.451
H12	C11	C17	107.574	H13	C11	C17	108.838
C14	C17	H18	106.578	H15	C14	H16	106.674
H15	C14	C17	107.763	H16	C14	C17	108.707

Electronic energy levels

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

Number	Element	Mulliken	ESP
1	N	-0.632	-1.040
2	H	0.304	0.365
3	H	0.280	0.378
4	C	-0.583	-0.241
5	H	0.150	0.053
6	H	0.144	0.046
7	H	0.132	0.056
8	N	-0.670	-0.986
9	H	0.277	0.362
10	H	0.277	0.348
11	C	-0.171	0.199
12	H	0.134	-0.047
13	H	0.173	-0.005
14	C	-0.369	0.398
15	H	0.106	-0.071
16	H	0.132	-0.032
17	C	0.207	0.318
18	H	0.110	-0.100

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

	x	y	z	Total
	0.024	1.253	1.359	1.849
CHELPG
AIM
ESP	0.065	1.304	1.342	1.872

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.694	0.261	1.166
y	0.261	-39.813	-0.488
z	1.166	-0.488	-42.077

Traceless
	x	y	z
x	4.251	0.261	1.166
y	0.261	-0.428	-0.488
z	1.166	-0.488	-3.823

Polar
3z²-r²	-7.646
x²-y²	3.119
xy	0.261
xz	1.166
yz	-0.488

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

	x	y	z
x	10.908	0.070	0.037
y	0.070	9.591	0.050
z	0.037	0.050	9.266

<r²> (average value of r²) Å²

<r²>	209.013
(<r²>)^1/2	14.457

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

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

States and conformations

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