CCCBDB calculation results Page

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

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-269.090966
Energy at 298.15K	-269.105537
HF Energy	-269.090966
Nuclear repulsion energy	262.074423

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3515	3462	2.94
2	A	3513	3460	0.79
3	A	3431	3379	2.78
4	A	3428	3376	5.62
5	A	3047	3001	48.91
6	A	3039	2993	44.05
7	A	3018	2972	12.86
8	A	2992	2946	51.19
9	A	2984	2939	10.19
10	A	2967	2922	36.01
11	A	2871	2827	136.31
12	A	2854	2810	63.75
13	A	1624	1599	34.28
14	A	1609	1584	37.49
15	A	1478	1456	5.54
16	A	1478	1455	7.43
17	A	1469	1447	3.77
18	A	1451	1429	1.56
19	A	1396	1375	9.28
20	A	1390	1369	2.94
21	A	1380	1359	0.97
22	A	1351	1330	14.09
23	A	1320	1300	2.77
24	A	1281	1261	1.09
25	A	1258	1238	2.05
26	A	1237	1218	1.80
27	A	1166	1148	2.56
28	A	1120	1103	4.59
29	A	1075	1058	2.32
30	A	1048	1032	6.29
31	A	1029	1014	2.83
32	A	988	973	1.44
33	A	946	932	20.18
34	A	897	883	13.95
35	A	877	864	52.20
36	A	820	807	119.32
37	A	793	780	25.77
38	A	747	736	3.79
39	A	606	596	18.70
40	A	436	429	4.99
41	A	371	365	2.18
42	A	326	321	18.84
43	A	256	252	45.75
44	A	253	249	13.98
45	A	227	224	7.97
46	A	210	207	4.34
47	A	135	133	4.33
48	A	75	74	0.58

Unscaled Zero Point Vibrational Energy (zpe) 35890.3 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 35341.2 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 B97D3/aug-cc-pVTZ

A	B	C
0.18665	0.07259	0.06260

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.986	-0.627	-0.635
H2	1.891	0.145	-1.291
H3	2.976	-0.833	-0.549
C4	-2.419	-0.347	-0.099
H5	-3.052	-1.168	-0.451
H6	-2.761	-0.069	0.906
H7	-2.606	0.504	-0.764
N8	0.014	1.505	-0.334
H9	0.505	2.254	0.148
H10	-0.929	1.842	-0.500
C11	-0.945	-0.759	-0.092
H12	-0.829	-1.680	0.492
H13	-0.609	-0.990	-1.107
C14	1.430	-0.215	0.659
H15	2.019	0.578	1.160
H16	1.429	-1.080	1.332
C17	-0.009	0.294	0.512
H18	-0.371	0.513	1.534

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0170	1.0148	4.4461	5.0705	5.0213	4.7307	2.9202	3.3330	3.8223	2.9834	3.2096	2.6620	1.4669	2.1618	2.0945	2.4786	3.3995
H2	1.0170		1.6379	4.4982	5.1828	5.1481	4.5414	2.5080	2.9051	3.3846	3.2083	3.7287	2.7508	2.0346	2.4913	2.9315	2.6229	3.6366
H3	1.0148	1.6379		5.4353	6.0383	5.9671	5.7436	3.7800	4.0153	4.7334	3.9479	4.0345	3.6312	2.0564	2.4137	2.4487	3.3624	4.1652
C4	4.4461	4.4982	5.4353		1.0948	1.0969	1.0961	3.0666	3.9213	2.6778	1.5308	2.1577	2.1694	3.9255	4.7044	4.1703	2.5672	2.7571
H5	5.0705	5.1828	6.0383	1.0948		1.7697	1.7585	4.0694	4.9722	3.6833	2.1766	2.4690	2.5365	4.7154	5.5996	4.8237	3.5105	3.7358
H6	5.0213	5.1481	5.9671	1.0969	1.7697		1.7722	3.4223	4.0789	2.9971	2.1838	2.5492	3.0870	4.2009	4.8295	4.3306	2.8031	2.5389
H7	4.7307	4.5414	5.7436	1.0961	1.7585	1.7722		2.8372	3.6839	2.1610	2.1925	3.0834	2.5174	4.3397	5.0092	4.8149	2.9007	3.2057
N8	2.9202	2.5080	3.7800	3.0666	4.0694	3.4223	2.8372		1.0167	1.0149	2.4710	3.3971	2.6853	2.4394	2.6664	3.3857	1.4773	2.1491
H9	3.3330	2.9051	4.0153	3.9213	4.9722	4.0789	3.6839	1.0167		1.6269	3.3528	4.1689	3.6521	2.6861	2.4753	3.6575	2.0592	2.3915
H10	3.8223	3.3846	4.7334	2.6778	3.6833	2.9971	2.1610	1.0149	1.6269		2.6329	3.6605	2.9132	3.3377	3.6115	4.1781	2.0655	2.4929
C11	2.9834	3.2083	3.9479	1.5308	2.1766	2.1838	2.1925	2.4710	3.3528	2.6329		1.0967	1.0939	2.5499	3.4837	2.7867	1.5327	2.1430
H12	3.2096	3.7287	4.0345	2.1577	2.4690	2.5492	3.0834	3.3971	4.1689	3.6605	1.0967		1.7559	2.6982	3.6950	2.4826	2.1378	2.4713
H13	2.6620	2.7508	3.6312	2.1694	2.5365	3.0870	2.5174	2.6853	3.6521	2.9132	1.0939	1.7559		2.8066	3.8077	3.1800	2.1513	3.0480
C14	1.4669	2.0346	2.0564	3.9255	4.7154	4.2009	4.3397	2.4394	2.6861	3.3377	2.5499	2.6982	2.8066		1.1068	1.0969	1.5340	2.1307
H15	2.1618	2.4913	2.4137	4.7044	5.5996	4.8295	5.0092	2.6664	2.4753	3.6115	3.4837	3.6950	3.8077	1.1068		1.7683	2.1477	2.4192
H16	2.0945	2.9315	2.4487	4.1703	4.8237	4.3306	4.8149	3.3857	3.6575	4.1781	2.7867	2.4826	3.1800	1.0969	1.7683		2.1517	2.4118
C17	2.4786	2.6229	3.3624	2.5672	3.5105	2.8031	2.9007	1.4773	2.0592	2.0655	1.5327	2.1378	2.1513	1.5340	2.1477	2.1517		1.1060
H18	3.3995	3.6366	4.1652	2.7571	3.7358	2.5389	3.2057	2.1491	2.3915	2.4929	2.1430	2.4713	3.0480	2.1307	2.4192	2.4118	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	113.533	N1	C14	H16	108.707
N1	C14	C17	111.351	H2	N1	H3	107.437
H2	N1	C14	108.641	H3	N1	C14	110.596
C4	C11	H12	109.299	C4	C11	H13	110.385
C4	C11	C17	113.857	H5	C4	H6	107.693
H5	C4	H7	106.763	H5	C4	C11	110.896
H6	C4	H7	107.825	H6	C4	C11	111.343
H7	C4	C11	112.093	N8	C17	C11	110.340
N8	C17	C14	108.190	N8	C17	H18	111.787
H9	N8	H10	106.408	H9	N8	C17	109.931
H10	N8	C17	110.573	C11	C17	C14	112.500
C11	C17	H18	107.511	H12	C11	H13	106.557
H12	C11	C17	107.626	H13	C11	C17	108.828
C14	C17	H18	106.495	H15	C14	H16	106.720
H15	C14	C17	107.732	H16	C14	C17	108.598

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.416
2	H	0.046
3	H	-0.035
4	C	-0.584
5	H	0.077
6	H	0.136
7	H	0.153
8	N	-0.532
9	H	-0.027
10	H	0.038
11	C	-0.191
12	H	0.064
13	H	0.153
14	C	-0.009
15	H	0.000
16	H	0.064
17	C	0.935
18	H	0.128

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

	x	y	z	Total
	0.021	1.147	1.242	1.691
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.924	0.408	1.043
y	0.408	-39.717	-0.411
z	1.043	-0.411	-41.738

Traceless
	x	y	z
x	3.803	0.408	1.043
y	0.408	-0.385	-0.411
z	1.043	-0.411	-3.418

Polar
3z²-r²	-6.836
x²-y²	2.792
xy	0.408
xz	1.043
yz	-0.411

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

	x	y	z
x	12.200	0.046	-0.016
y	0.046	10.666	0.113
z	-0.016	0.113	10.267

<r²> (average value of r²) Å²

<r²>	208.224
(<r²>)^1/2	14.430

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

using model chemistry: B97D3/aug-cc-pVTZ

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: B97D3/aug-cc-pVTZ

States and conformations

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