CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-267.455550
Energy at 298.15K	-267.470695
HF Energy	-267.455550
Nuclear repulsion energy	263.582536

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3819	3461	6.43
2	A	3817	3460	1.57
3	A	3739	3389	2.08
4	A	3735	3386	0.19
5	A	3235	2933	58.20
6	A	3213	2913	65.63
7	A	3198	2899	27.32
8	A	3186	2887	56.59
9	A	3167	2871	7.13
10	A	3152	2857	44.38
11	A	3085	2797	142.86
12	A	3067	2779	48.88
13	A	1794	1627	45.03
14	A	1781	1614	43.30
15	A	1638	1485	4.69
16	A	1624	1472	6.56
17	A	1617	1466	4.15
18	A	1603	1453	0.87
19	A	1564	1417	0.56
20	A	1559	1413	12.07
21	A	1537	1394	2.22
22	A	1514	1373	16.18
23	A	1464	1327	3.37
24	A	1412	1279	1.89
25	A	1398	1267	2.65
26	A	1361	1234	2.57
27	A	1292	1172	6.00
28	A	1245	1128	9.36
29	A	1177	1067	2.48
30	A	1156	1048	8.45
31	A	1127	1021	4.37
32	A	1083	981	4.86
33	A	1049	951	29.03
34	A	976	884	12.91
35	A	969	878	75.78
36	A	911	825	143.10
37	A	867	786	26.06
38	A	822	745	0.25
39	A	664	602	18.79
40	A	473	428	4.84
41	A	407	369	2.56
42	A	352	319	20.94
43	A	284	257	35.99
44	A	282	255	30.30
45	A	251	228	8.48
46	A	234	213	2.37
47	A	150	136	2.75
48	A	87	79	0.76

Unscaled Zero Point Vibrational Energy (zpe) 39067.4 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 35410.7 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 HF/Def2TZVPP

A	B	C
0.18875	0.07300	0.06267

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	2.027	-0.631	-0.613
H2	1.954	0.110	-1.277
H3	2.998	-0.825	-0.496
C4	-2.433	-0.356	-0.095
H5	-3.053	-1.183	-0.420
H6	-2.765	-0.069	0.898
H7	-2.639	0.468	-0.767
N8	0.005	1.514	-0.328
H9	0.486	2.248	0.149
H10	-0.916	1.855	-0.492
C11	-0.959	-0.754	-0.098
H12	-0.849	-1.661	0.489
H13	-0.643	-0.999	-1.101
C14	1.427	-0.213	0.645
H15	2.010	0.569	1.135
H16	1.425	-1.060	1.322
C17	-0.012	0.297	0.489
H18	-0.367	0.522	1.496

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		0.9979	0.9973	4.4983	5.1134	5.0559	4.7958	2.9613	3.3531	3.8545	3.0326	3.2467	2.7390	1.4550	2.1199	2.0710	2.4971	3.3923
H2	0.9979		1.6044	4.5673	5.2419	5.1991	4.6346	2.5820	2.9590	3.4492	3.2593	3.7559	2.8293	2.0187	2.4551	2.8985	2.6496	3.6393
H3	0.9973	1.6044		5.4662	6.0623	5.9777	5.7896	3.8022	4.0212	4.7440	3.9780	4.0579	3.6952	2.0364	2.3623	2.4160	3.3609	4.1363
C4	4.4983	4.5673	5.4662		1.0833	1.0853	1.0836	3.0820	3.9201	2.7112	1.5267	2.1336	2.1514	3.9329	4.7020	4.1694	2.5745	2.7519
H5	5.1134	5.2419	6.0623	1.0833		1.7490	1.7379	4.0788	4.9625	3.7154	2.1614	2.4315	2.5112	4.7059	5.5786	4.8059	3.5019	3.7141
H6	5.0559	5.1991	5.9777	1.0853	1.7490		1.7537	3.4184	4.0627	3.0091	2.1732	2.5247	3.0597	4.2023	4.8236	4.3263	2.8070	2.5419
H7	4.7958	4.6346	5.7896	1.0836	1.7379	1.7537		2.8768	3.7111	2.2284	2.1825	3.0519	2.4991	4.3573	5.0235	4.8175	2.9162	3.2072
N8	2.9613	2.5820	3.8022	3.0820	4.0788	3.4184	2.8768		0.9991	0.9961	2.4756	3.3876	2.7074	2.4394	2.6556	3.3709	1.4661	2.1100
H9	3.3531	2.9590	4.0212	3.9201	4.9625	4.0627	3.7111	0.9991		1.5914	3.3416	4.1446	3.6577	2.6809	2.4724	3.6332	2.0423	2.3503
H10	3.8545	3.4492	4.7440	2.7112	3.7154	3.0091	2.2284	0.9961	1.5914		2.6396	3.6509	2.9306	3.3257	3.5866	4.1555	2.0512	2.4564
C11	3.0326	3.2593	3.9780	1.5267	2.1614	2.1732	2.1825	2.4756	3.3416	2.6396		1.0853	1.0797	2.5571	3.4766	2.7913	1.5320	2.1264
H12	3.2467	3.7559	4.0579	2.1336	2.4315	2.5247	3.0519	3.3876	4.1446	3.6509	1.0853		1.7343	2.7016	3.6825	2.4945	2.1290	2.4519
H13	2.7390	2.8293	3.6952	2.1514	2.5112	3.0597	2.4991	2.7074	3.6577	2.9306	1.0797	1.7343		2.8197	3.8071	3.1858	2.1462	3.0223
C14	1.4550	2.0187	2.0364	3.9329	4.7059	4.2023	4.3573	2.4394	2.6809	3.3257	2.5571	2.7016	2.8197		1.0913	1.0842	1.5350	2.1171
H15	2.1199	2.4551	2.3623	4.7020	5.5786	4.8236	5.0235	2.6556	2.4724	3.5866	3.4766	3.6825	3.8071	1.0913		1.7411	2.1403	2.4046
H16	2.0710	2.8985	2.4160	4.1694	4.8059	4.3263	4.8175	3.3709	3.6332	4.1555	2.7913	2.4945	3.1858	1.0842	1.7411		2.1448	2.3963
C17	2.4971	2.6496	3.3609	2.5745	3.5019	2.8070	2.9162	1.4661	2.0423	2.0512	1.5320	2.1290	2.1462	1.5350	2.1403	2.1448		1.0908
H18	3.3923	3.6393	4.1363	2.7519	3.7141	2.5419	3.2072	2.1100	2.3503	2.4564	2.1264	2.4519	3.0223	2.1171	2.4046	2.3963	1.0908

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	111.928	N1	C14	H16	108.408
N1	C14	C17	113.235	H2	N1	H3	107.052
H2	N1	C14	109.350	H3	N1	C14	110.893
C4	C11	H12	108.358	C4	C11	H13	110.085
C4	C11	C17	114.637	H5	C4	H6	107.516
H5	C4	H7	106.650	H5	C4	C11	110.669
H6	C4	H7	107.912	H6	C4	C11	111.492
H7	C4	C11	112.353	N8	C17	C11	111.304
N8	C17	C14	108.722	N8	C17	H18	110.353
H9	N8	H10	105.809	H9	N8	C17	110.448
H10	N8	C17	111.400	C11	C17	C14	112.967
C11	C17	H18	107.135	H12	C11	H13	106.470
H12	C11	C17	107.645	H13	C11	C17	109.299
C14	C17	H18	106.226	H15	C14	H16	106.317
H15	C14	C17	107.966	H16	C14	C17	108.719

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	N	-0.420
2	H	0.150
3	H	0.128
4	C	-0.196
5	H	0.063
6	H	0.047
7	H	0.040
8	N	-0.467
9	H	0.135
10	H	0.135
11	C	-0.064
12	H	0.023
13	H	0.055
14	C	0.026
15	H	0.035
16	H	0.037
17	C	0.236
18	H	0.037

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

	x	y	z	Total
	0.148	1.215	1.306	1.789
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.248	0.256	0.998
y	0.256	-39.035	-0.375
z	0.998	-0.375	-41.129

Traceless
	x	y	z
x	3.834	0.256	0.998
y	0.256	-0.347	-0.375
z	0.998	-0.375	-3.488

Polar
3z²-r²	-6.976
x²-y²	2.787
xy	0.256
xz	0.998
yz	-0.375

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

	x	y	z
x	10.225	0.012	0.074
y	0.012	8.907	-0.023
z	0.074	-0.023	8.538

<r²> (average value of r²) Å²

<r²>	206.926
(<r²>)^1/2	14.385

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

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

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