CCCBDB calculation results Page

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

Energy calculated at B3PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-269.092084
Energy at 298.15K	-269.106782
Nuclear repulsion energy	262.591783

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 B3PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3598	3470	4.97
2	A	3594	3467	1.66
3	A	3509	3384	0.84
4	A	3506	3381	4.05
5	A	3120	3009	42.82
6	A	3114	3004	37.75
7	A	3093	2983	9.43
8	A	3063	2955	43.27
9	A	3052	2944	11.71
10	A	3029	2922	32.27
11	A	2948	2843	131.04
12	A	2932	2828	47.39
13	A	1632	1574	39.50
14	A	1616	1559	42.68
15	A	1487	1434	6.30
16	A	1477	1424	8.30
17	A	1470	1418	5.19
18	A	1455	1403	1.79
19	A	1420	1370	0.59
20	A	1408	1358	9.08
21	A	1387	1338	3.53
22	A	1369	1320	13.68
23	A	1326	1279	1.72
24	A	1289	1243	1.00
25	A	1273	1228	2.21
26	A	1250	1206	1.67
27	A	1183	1141	3.23
28	A	1150	1110	5.40
29	A	1105	1066	6.28
30	A	1069	1031	2.54
31	A	1062	1024	3.85
32	A	1006	971	2.99
33	A	975	940	17.94
34	A	924	892	14.66
35	A	890	859	50.53
36	A	839	809	115.44
37	A	811	782	37.08
38	A	759	732	1.67
39	A	619	597	18.20
40	A	440	424	4.57
41	A	376	362	2.54
42	A	330	319	22.41
43	A	262	253	48.47
44	A	257	248	14.12
45	A	232	224	5.14
46	A	212	205	3.99
47	A	139	134	4.02
48	A	83	81	0.67

Unscaled Zero Point Vibrational Energy (zpe) 36569.5 cm^-1
Scaled (by 0.9646) Zero Point Vibrational Energy (zpe) 35275.0 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 B3PW91/aug-cc-pVDZ

A	B	C
0.18778	0.07294	0.06298

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

Geometric Data calculated at B3PW91/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.975	-0.620	-0.638
H2	1.891	0.161	-1.286
H3	2.962	-0.845	-0.559
C4	-2.414	-0.342	-0.102
H5	-3.047	-1.165	-0.461
H6	-2.765	-0.067	0.905
H7	-2.602	0.513	-0.769
N8	0.020	1.498	-0.328
H9	0.493	2.256	0.158
H10	-0.922	1.826	-0.519
C11	-0.944	-0.755	-0.089
H12	-0.834	-1.678	0.501
H13	-0.603	-0.992	-1.105
C14	1.429	-0.220	0.655
H15	2.022	0.569	1.162
H16	1.427	-1.093	1.325
C17	-0.007	0.293	0.513
H18	-0.365	0.514	1.540

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	1.0154	4.4304	5.0547	5.0148	4.7166	2.8987	3.3322	3.7932	2.9732	3.2103	2.6462	1.4592	2.1573	2.0924	2.4669	3.3919
H2	1.0181		1.6391	4.4930	5.1790	5.1501	4.5359	2.4910	2.9036	3.3574	3.2107	3.7414	2.7535	2.0307	2.4847	2.9333	2.6182	3.6329
H3	1.0154	1.6391		5.4189	6.0185	5.9617	5.7308	3.7677	4.0283	4.7137	3.9352	4.0283	3.6096	2.0529	2.4170	2.4431	3.3552	4.1620
C4	4.4304	4.4930	5.4189		1.0986	1.1007	1.1002	3.0596	3.9078	2.6646	1.5273	2.1554	2.1701	3.9185	4.7019	4.1659	2.5646	2.7612
H5	5.0547	5.1790	6.0185	1.0986		1.7746	1.7629	4.0641	4.9621	3.6695	2.1748	2.4670	2.5335	4.7086	5.5980	4.8181	3.5098	3.7434
H6	5.0148	5.1501	5.9617	1.1007	1.7746		1.7788	3.4240	4.0707	3.0012	2.1852	2.5466	3.0931	4.2035	4.8358	4.3357	2.8088	2.5491
H7	4.7166	4.5359	5.7308	1.1002	1.7629	1.7788		2.8355	3.6713	2.1469	2.1953	3.0882	2.5245	4.3368	5.0112	4.8160	2.9029	3.2140
N8	2.8987	2.4910	3.7677	3.0596	4.0641	3.4240	2.8355		1.0175	1.0158	2.4625	3.3916	2.6821	2.4289	2.6626	3.3797	1.4696	2.1453
H9	3.3322	2.9036	4.0283	3.9078	4.9621	4.0707	3.6713	1.0175		1.6267	3.3462	4.1665	3.6540	2.6933	2.4886	3.6675	2.0569	2.3833
H10	3.7932	3.3574	4.7137	2.6646	3.6695	3.0012	2.1469	1.0158	1.6267		2.6170	3.6506	2.8962	3.3299	3.6157	4.1758	2.0623	2.5035
C11	2.9732	3.2107	3.9352	1.5273	2.1748	2.1852	2.1953	2.4625	3.3462	2.6170		1.1005	1.0979	2.5433	3.4807	2.7811	1.5296	2.1442
H12	3.2103	3.7414	4.0283	2.1554	2.4670	2.5466	3.0882	3.3916	4.1665	3.6506	1.1005		1.7613	2.6963	3.6938	2.4769	2.1378	2.4709
H13	2.6462	2.7535	3.6096	2.1701	2.5335	3.0931	2.5245	2.6821	3.6540	2.8962	1.0979	1.7613		2.7965	3.8035	3.1682	2.1509	3.0528
C14	1.4592	2.0307	2.0529	3.9185	4.7086	4.2035	4.3368	2.4289	2.6933	3.3299	2.5433	2.6963	2.7965		1.1097	1.1007	1.5308	2.1309
H15	2.1573	2.4847	2.4170	4.7019	5.5980	4.8358	5.0112	2.6626	2.4886	3.6157	3.4807	3.6938	3.8035	1.1097		1.7725	2.1478	2.4180
H16	2.0924	2.9333	2.4431	4.1659	4.8181	4.3357	4.8160	3.3797	3.6675	4.1758	2.7811	2.4769	3.1682	1.1007	1.7725		2.1529	2.4168
C17	2.4669	2.6182	3.3552	2.5646	3.5098	2.8088	2.9029	1.4696	2.0569	2.0623	1.5296	2.1378	2.1509	1.5308	2.1478	2.1529		1.1094
H18	3.3919	3.6329	4.1620	2.7612	3.7434	2.5491	3.2140	2.1453	2.3833	2.5035	2.1442	2.4709	3.0528	2.1309	2.4180	2.4168	1.1094

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	113.539	N1	C14	H16	108.841
N1	C14	C17	111.168	H2	N1	H3	107.424
H2	N1	C14	108.815	H3	N1	C14	110.839
C4	C11	H12	109.141	C4	C11	H13	110.445
C4	C11	C17	114.060	H5	C4	H6	107.582
H5	C4	H7	106.593	H5	C4	C11	110.776
H6	C4	H7	107.843	H6	C4	C11	111.475
H7	C4	C11	112.321	N8	C17	C11	110.361
N8	C17	C14	108.082	N8	C17	H18	111.822
H9	N8	H10	106.273	H9	N8	C17	110.272
H10	N8	C17	110.831	C11	C17	C14	112.410
C11	C17	H18	107.614	H12	C11	H13	106.482
H12	C11	C17	107.624	H13	C11	C17	108.780
C14	C17	H18	106.535	H15	C14	H16	106.615
H15	C14	C17	107.794	H16	C14	C17	108.692

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	-0.135
2	H	0.032
3	H	-0.118
4	C	0.541
5	H	-0.158
6	H	-0.158
7	H	-0.189
8	N	-0.105
9	H	-0.048
10	H	-0.085
11	C	0.818
12	H	-0.301
13	H	-0.292
14	C	1.085
15	H	-0.260
16	H	-0.333
17	C	0.095
18	H	-0.389

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

	x	y	z	Total
	0.013	1.170	1.265	1.723
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.539	0.354	1.070
y	0.354	-39.308	-0.429
z	1.070	-0.429	-41.416

Traceless
	x	y	z
x	3.823	0.354	1.070
y	0.354	-0.330	-0.429
z	1.070	-0.429	-3.493

Polar
3z²-r²	-6.985
x²-y²	2.769
xy	0.354
xz	1.070
yz	-0.429

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

	x	y	z
x	11.734	0.031	0.001
y	0.031	10.234	0.074
z	0.001	0.074	9.860

<r²> (average value of r²) Å²

<r²>	207.127
(<r²>)^1/2	14.392

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

using model chemistry: B3PW91/aug-cc-pVDZ

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: B3PW91/aug-cc-pVDZ

States and conformations

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