CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-268.795046
Energy at 298.15K	-268.809700
Nuclear repulsion energy	261.989131

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 PBEPBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3495	3447	0.58
2	A	3493	3445	0.55
3	A	3404	3357	3.81
4	A	3392	3345	10.87
5	A	3059	3017	34.12
6	A	3055	3013	39.07
7	A	3033	2991	7.89
8	A	2990	2950	43.22
9	A	2985	2944	18.11
10	A	2971	2931	26.96
11	A	2860	2821	111.14
12	A	2835	2796	87.32
13	A	1611	1589	33.21
14	A	1594	1572	44.39
15	A	1475	1454	4.15
16	A	1472	1452	8.02
17	A	1463	1443	4.08
18	A	1442	1423	2.13
19	A	1386	1367	2.55
20	A	1383	1364	11.41
21	A	1373	1354	1.81
22	A	1344	1326	13.03
23	A	1303	1285	1.65
24	A	1268	1251	0.61
25	A	1251	1234	2.44
26	A	1227	1211	1.14
27	A	1159	1143	4.07
28	A	1124	1109	5.83
29	A	1085	1070	1.88
30	A	1046	1032	5.62
31	A	1043	1028	0.96
32	A	988	975	0.90
33	A	954	941	20.05
34	A	909	896	30.98
35	A	893	881	46.22
36	A	843	832	140.11
37	A	800	789	21.73
38	A	745	735	1.94
39	A	608	599	18.15
40	A	437	431	6.40
41	A	374	369	6.79
42	A	340	335	49.72
43	A	283	279	29.50
44	A	273	269	23.16
45	A	235	232	8.72
46	A	210	207	3.26
47	A	144	142	6.88
48	A	85	84	1.11

Unscaled Zero Point Vibrational Energy (zpe) 35869.0 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 35377.6 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 PBEPBE/6-31G**

A	B	C
0.18622	0.07294	0.06329

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.945	-0.624	-0.669
H2	1.782	0.180	-1.289
H3	2.957	-0.772	-0.629
C4	-2.416	-0.322	-0.125
H5	-3.059	-1.149	-0.468
H6	-2.793	0.004	0.860
H7	-2.568	0.508	-0.836
N8	0.037	1.490	-0.328
H9	0.512	2.249	0.173
H10	-0.917	1.824	-0.492
C11	-0.949	-0.763	-0.052
H12	-0.870	-1.668	0.577
H13	-0.576	-1.047	-1.050
C14	1.445	-0.234	0.652
H15	2.051	0.554	1.164
H16	1.453	-1.113	1.323
C17	0.002	0.293	0.538
H18	-0.347	0.521	1.573

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0276	1.0239	4.4044	5.0349	5.0175	4.6556	2.8677	3.3192	3.7705	2.9616	3.2510	2.5837	1.4658	2.1814	2.1094	2.4641	3.4043
H2	1.0276		1.6493	4.3851	5.0869	5.0576	4.3863	2.3842	2.8343	3.2600	3.1426	3.7327	2.6689	2.0131	2.4953	2.9327	2.5533	3.5831
H3	1.0239	1.6493		5.4149	6.0297	5.9898	5.6753	3.7056	3.9682	4.6657	3.9481	4.1120	3.5683	2.0535	2.4068	2.4877	3.3508	4.1755
C4	4.4044	4.3851	5.4149		1.1020	1.1045	1.1040	3.0569	3.9083	2.6436	1.5334	2.1657	2.1830	3.9395	4.7306	4.2058	2.5814	2.8063
H5	5.0349	5.0869	6.0297	1.1020		1.7788	1.7675	4.0710	4.9712	3.6646	2.1851	2.4797	2.5524	4.7307	5.6276	4.8541	3.5298	3.7826
H6	5.0175	5.0576	5.9898	1.1045	1.7788		1.7841	3.4105	4.0540	2.9426	2.1956	2.5628	3.1093	4.2497	4.8840	4.4144	2.8279	2.5994
H7	4.6556	4.3863	5.6753	1.1040	1.7675	1.7841		2.8305	3.6796	2.1393	2.2031	3.1007	2.5368	4.3445	5.0337	4.8436	2.9225	3.2771
N8	2.8677	2.3842	3.7056	3.0569	4.0710	3.4105	2.8305		1.0262	1.0246	2.4749	3.4083	2.7084	2.4323	2.6753	3.3925	1.4784	2.1685
H9	3.3192	2.8343	3.9682	3.9083	4.9712	4.0540	3.6796	1.0262		1.6328	3.3552	4.1733	3.6805	2.6954	2.4945	3.6761	2.0544	2.3841
H10	3.7705	3.2600	4.6657	2.6436	3.6646	2.9426	2.1393	1.0246	1.6328		2.6245	3.6523	2.9453	3.3356	3.6283	4.1882	2.0618	2.5074
C11	2.9616	3.1426	3.9481	1.5334	2.1851	2.1956	2.2031	2.4749	3.3552	2.6245		1.1050	1.1023	2.5510	3.4941	2.7894	1.5383	2.1566
H12	3.2510	3.7327	4.1120	2.1657	2.4797	2.5628	3.1007	3.4083	4.1733	3.6523	1.1050		1.7662	2.7248	3.7165	2.5022	2.1462	2.4605
H13	2.5837	2.6689	3.5683	2.1830	2.5524	3.1093	2.5368	2.7084	3.6805	2.9453	1.1023	1.7662		2.7647	3.7896	3.1222	2.1565	3.0642
C14	1.4658	2.0131	2.0535	3.9395	4.7307	4.2497	4.3445	2.4323	2.6954	3.3356	2.5510	2.7248	2.7647		1.1173	1.1061	1.5406	2.1514
H15	2.1814	2.4953	2.4068	4.7306	5.6276	4.8840	5.0337	2.6753	2.4945	3.6283	3.4941	3.7165	3.7896	1.1173		1.7784	2.1581	2.4326
H16	2.1094	2.9327	2.4877	4.2058	4.8541	4.4144	4.8436	3.3925	3.6761	4.1882	2.7894	2.5022	3.1222	1.1061	1.7784		2.1677	2.4440
C17	2.4641	2.5533	3.3508	2.5814	3.5298	2.8279	2.9225	1.4784	2.0544	2.0618	1.5383	2.1462	2.1565	1.5406	2.1581	2.1677		1.1156
H18	3.4043	3.5831	4.1755	2.8063	3.7826	2.5994	3.2771	2.1685	2.3841	2.5074	2.1566	2.4605	3.0642	2.1514	2.4326	2.4440	1.1156

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	114.566	N1	C14	H16	109.410
N1	C14	C17	110.071	H2	N1	H3	107.016
H2	N1	C14	106.347	H3	N1	C14	109.865
C4	C11	H12	109.264	C4	C11	H13	110.769
C4	C11	C17	114.357	H5	C4	H6	107.445
H5	C4	H7	106.485	H5	C4	C11	110.953
H6	C4	H7	107.772	H6	C4	C11	111.642
H7	C4	C11	112.271	N8	C17	C11	110.232
N8	C17	C14	107.330	N8	C17	H18	112.678
H9	N8	H10	105.537	H9	N8	C17	108.882
H10	N8	C17	109.588	C11	C17	C14	111.892
C11	C17	H18	107.632	H12	C11	H13	106.290
H12	C11	C17	107.434	H13	C11	C17	108.370
C14	C17	H18	107.093	H15	C14	H16	106.233
H15	C14	C17	107.505	H16	C14	C17	108.864

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.591
2	H	0.254
3	H	0.235
4	C	-0.382
5	H	0.123
6	H	0.115
7	H	0.115
8	N	-0.594
9	H	0.239
10	H	0.243
11	C	-0.187
12	H	0.108
13	H	0.139
14	C	-0.084
15	H	0.073
16	H	0.110
17	C	0.003
18	H	0.080

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

	x	y	z	Total
	-0.013	1.502	1.153	1.893
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.462	0.480	0.727
y	0.480	-38.358	-0.337
z	0.727	-0.337	-40.691

Traceless
	x	y	z
x	4.062	0.480	0.727
y	0.480	-0.282	-0.337
z	0.727	-0.337	-3.780

Polar
3z²-r²	-7.561
x²-y²	2.896
xy	0.480
xz	0.727
yz	-0.337

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

	x	y	z
x	10.158	-0.018	0.120
y	-0.018	8.568	-0.070
z	0.120	-0.070	8.179

<r²> (average value of r²) Å²

<r²>	206.378
(<r²>)^1/2	14.366

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

using model chemistry: PBEPBE/6-31G**

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: PBEPBE/6-31G**

States and conformations

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