CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-267.369583
Energy at 298.15K	-267.384541
HF Energy	-267.369583
Nuclear repulsion energy	264.309141

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 HSEh1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3555	3425	0.58
2	A	3552	3421	3.51
3	A	3449	3323	1.86
4	A	3416	3291	22.41
5	A	3162	3046	17.46
6	A	3136	3021	29.15
7	A	3120	3006	22.45
8	A	3086	2973	48.47
9	A	3078	2965	2.24
10	A	3057	2945	23.15
11	A	2973	2864	85.52
12	A	2920	2812	106.50
13	A	1715	1652	37.28
14	A	1673	1612	59.98
15	A	1577	1519	4.10
16	A	1574	1516	10.75
17	A	1559	1502	7.00
18	A	1542	1486	6.73
19	A	1459	1406	12.79
20	A	1446	1393	5.64
21	A	1429	1377	4.72
22	A	1408	1356	7.69
23	A	1371	1321	2.73
24	A	1339	1290	2.32
25	A	1293	1246	4.46
26	A	1283	1236	3.86
27	A	1210	1166	7.65
28	A	1166	1123	9.61
29	A	1119	1078	1.91
30	A	1094	1054	7.96
31	A	1071	1032	4.94
32	A	1036	998	4.09
33	A	988	952	5.79
34	A	927	893	2.14
35	A	877	845	19.25
36	A	815	785	134.78
37	A	795	766	22.74
38	A	743	716	166.52
39	A	619	597	30.44
40	A	455	438	10.90
41	A	402	388	57.06
42	A	391	376	42.22
43	A	320	309	16.59
44	A	280	270	5.73
45	A	239	230	19.77
46	A	221	213	5.64
47	A	168	162	12.07
48	A	80	77	2.32

Unscaled Zero Point Vibrational Energy (zpe) 37093.4 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 35732.1 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 HSEh1PBE/3-21G

A	B	C
0.18687	0.07519	0.06594

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.839	-0.674	-0.685
H2	1.775	0.115	-1.338
H3	2.797	-1.045	-0.691
C4	-2.404	-0.321	-0.147
H5	-3.012	-1.146	-0.532
H6	-2.818	-0.016	0.822
H7	-2.503	0.509	-0.853
N8	0.085	1.503	-0.350
H9	0.714	2.221	0.037
H10	-0.830	1.945	-0.479
C11	-0.924	-0.755	-0.003
H12	-0.876	-1.615	0.675
H13	-0.509	-1.050	-0.968
C14	1.428	-0.220	0.670
H15	2.069	0.567	1.113
H16	1.428	-1.080	1.348
C17	0.006	0.329	0.567
H18	-0.344	0.592	1.583

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0270	1.0274	4.2909	4.8755	4.9385	4.5030	2.8157	3.1887	3.7449	2.8465	3.1787	2.3939	1.4866	2.1963	2.1130	2.4351	3.3925
H2	1.0270		1.6760	4.3675	5.0156	5.0780	4.3236	2.4002	2.7300	3.2976	3.1347	3.7522	2.5908	2.0658	2.5096	2.9607	2.6084	3.6404
H3	1.0274	1.6760		5.2788	5.8114	5.9055	5.5251	3.7367	3.9414	4.7051	3.7947	3.9599	3.3168	2.0990	2.5260	2.4561	3.3550	4.2089
C4	4.2909	4.3675	5.2788		1.0947	1.0974	1.0938	3.0924	4.0264	2.7786	1.5491	2.1646	2.1905	3.9193	4.7309	4.1826	2.5962	2.8403
H5	4.8755	5.0156	5.8114	1.0947		1.7740	1.7607	4.0794	5.0533	3.7836	2.1892	2.4973	2.5426	4.6917	5.6082	4.8216	3.5341	3.8219
H6	4.9385	5.0780	5.9055	1.0974	1.7740		1.7841	3.4803	4.2538	3.0811	2.1941	2.5199	3.0998	4.2537	4.9304	4.4086	2.8570	2.6586
H7	4.5030	4.3236	5.5251	1.0938	1.7607	1.7841		2.8180	3.7510	2.2364	2.1939	3.0811	2.5341	4.2783	4.9770	4.7770	2.8886	3.2557
N8	2.8157	2.4002	3.7367	3.0924	4.0794	3.4803	2.8180		1.0293	1.0244	2.4972	3.4205	2.6937	2.4112	2.6364	3.3698	1.4913	2.1789
H9	3.1887	2.7300	3.9414	4.0264	5.0533	4.2538	3.7510	1.0293		1.6508	3.3963	4.2013	3.6338	2.6211	2.3936	3.6223	2.0877	2.4818
H10	3.7449	3.2976	4.7051	2.7786	3.7836	3.0811	2.2364	1.0244	1.6508		2.7429	3.7430	3.0520	3.3328	3.5828	4.1933	2.0984	2.5131
C11	2.8465	3.1347	3.7947	1.5491	2.1892	2.1941	2.1939	2.4972	3.3963	2.7429		1.0964	1.0917	2.5037	3.4564	2.7313	1.5373	2.1592
H12	3.1787	3.7522	3.9599	2.1646	2.4973	2.5199	3.0811	3.4205	4.2013	3.7430	1.0964		1.7755	2.6937	3.6918	2.4596	2.1383	2.4457
H13	2.3939	2.5908	3.3168	2.1905	2.5426	3.0998	2.5341	2.6937	3.6338	3.0520	1.0917	1.7755		2.6687	3.6862	3.0190	2.1267	3.0381
C14	1.4866	2.0658	2.0990	3.9193	4.6917	4.2537	4.2783	2.4112	2.6211	3.3328	2.5037	2.6937	2.6687		1.1075	1.0945	1.5277	2.1526
H15	2.1963	2.5096	2.5260	4.7309	5.6082	4.9304	4.9770	2.6364	2.3936	3.5828	3.4564	3.6918	3.6862	1.1075		1.7825	2.1470	2.4587
H16	2.1130	2.9607	2.4561	4.1826	4.8216	4.4086	4.7770	3.3698	3.6223	4.1933	2.7313	2.4596	3.0190	1.0945	1.7825		2.1486	2.4475
C17	2.4351	2.6084	3.3550	2.5962	3.5341	2.8570	2.8886	1.4913	2.0877	2.0984	1.5373	2.1383	2.1267	1.5277	2.1470	2.1486		1.1066
H18	3.3925	3.6404	4.2089	2.8403	3.8219	2.6586	3.2557	2.1789	2.4818	2.5131	2.1592	2.4457	3.0381	2.1526	2.4587	2.4475	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	114.921	N1	C14	H16	108.957
N1	C14	C17	107.764	H2	N1	H3	109.330
H2	N1	C14	109.170	H3	N1	C14	111.923
C4	C11	H12	108.601	C4	C11	H13	110.899
C4	C11	C17	114.530	H5	C4	H6	108.052
H5	C4	H7	107.128	H5	C4	C11	110.624
H6	C4	H7	109.016	H6	C4	C11	110.847
H7	C4	C11	111.049	N8	C17	C11	111.078
N8	C17	C14	105.998	N8	C17	H18	113.182
H9	N8	H10	106.994	H9	N8	C17	110.506
H10	N8	C17	111.701	C11	C17	C14	109.544
C11	C17	H18	108.410	H12	C11	H13	108.475
H12	C11	C17	107.381	H13	C11	C17	106.754
C14	C17	H18	108.546	H15	C14	H16	108.089
H15	C14	C17	108.062	H16	C14	C17	108.923

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	N	-0.707
2	H	0.302
3	H	0.272
4	C	-0.640
5	H	0.219
6	H	0.205
7	H	0.199
8	N	-0.697
9	H	0.281
10	H	0.293
11	C	-0.404
12	H	0.210
13	H	0.253
14	C	-0.225
15	H	0.165
16	H	0.209
17	C	-0.120
18	H	0.186

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

	x	y	z	Total
	-0.112	1.681	1.109	2.017
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.611	0.158	0.700
y	0.158	-37.504	-0.612
z	0.700	-0.612	-40.131

Traceless
	x	y	z
x	3.206	0.158	0.700
y	0.158	0.367	-0.612
z	0.700	-0.612	-3.573

Polar
3z²-r²	-7.146
x²-y²	1.893
xy	0.158
xz	0.700
yz	-0.612

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

	x	y	z
x	8.834	-0.063	0.168
y	-0.063	7.512	-0.121
z	0.168	-0.121	7.281

<r²> (average value of r²) Å²

<r²>	200.711
(<r²>)^1/2	14.167

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

using model chemistry: HSEh1PBE/3-21G

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: HSEh1PBE/3-21G

States and conformations

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