CCCBDB calculation results Page

using model chemistry: CCD/3-21G

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	D3	¹A₁

State

Conformation

minimum conformation

conformer description

state description

yes

¹A₁

Conformer 1 (D3H)

Jump to S1C2

Vibrational Frequencies calculated at CCD/3-21G

Rotational Constants (cm^-1) from geometry optimized at CCD/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at CCD/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at CCD/3-21G

	hartrees
Energy at 0K	-341.968020
Energy at 298.15K	-341.984982
HF Energy	-341.144373
Nuclear repulsion energy	417.128308

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 CCD/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3078	2993	0.00
2	A₁	3056	2972	0.00
3	A₁	1566	1523	0.00
4	A₁	1372	1334	0.00
5	A₁	1307	1271	0.00
6	A₁	1011	983	0.00
7	A₁	930	904	0.00
8	A₁	776	754	0.00
9	A₁	586	570	0.00
10	A₁	63	62	0.00
11	A₂	3101	3015	0.00
12	A₂	3041	2957	91.98
13	A₂	1553	1510	5.02
14	A₂	1408	1369	0.01
15	A₂	1224	1190	0.00
16	A₂	990	963	23.90
17	A₂	814	792	0.00
18	A₂	693	674	59.72
19	E	3110	3023	61.66
19	E	3110	3023	61.66
20	E	3083	2998	0.00
20	E	3083	2998	0.00
21	E	3049	2964	69.42
21	E	3049	2964	69.42
22	E	3038	2954	0.00
22	E	3038	2954	0.00
23	E	1554	1511	9.38
23	E	1554	1511	9.38
24	E	1543	1500	0.00
24	E	1543	1500	0.00
25	E	1377	1339	0.00
25	E	1377	1339	0.00
26	E	1367	1329	3.98
26	E	1367	1329	3.98
27	E	1358	1320	0.00
27	E	1358	1320	0.00
28	E	1352	1315	1.98
28	E	1352	1315	1.98
29	E	1208	1174	0.00
29	E	1208	1174	0.00
30	E	1061	1032	22.35
30	E	1061	1032	22.35
31	E	1018	990	0.00
31	E	1018	990	0.00
32	E	874	850	2.85
32	E	874	850	2.85
33	E	839	816	7.38
33	E	839	816	7.38
34	E	578	562	0.00
34	E	578	562	0.00
35	E	418	406	0.15
35	E	418	406	0.15
36	E	314	306	0.00
36	E	314	306	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40424.7 cm^-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 39305.0 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 CCD/3-21G

A	B	C
0.08518	0.08053	0.08053

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

Geometric Data calculated at CCD/3-21G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.314
N2	0.000	0.000	-1.314
C3	-0.000	1.414	0.790
C4	1.224	-0.707	0.790
C5	-1.224	-0.707	0.790
C6	0.000	1.414	-0.790
C7	-1.224	-0.707	-0.790
C8	1.224	-0.707	-0.790
H9	0.892	1.915	1.190
H10	-0.893	1.915	1.190
H11	1.213	-1.730	1.190
H12	2.105	-0.184	1.190
H13	-2.105	-0.185	1.190
H14	-1.212	-1.731	1.190
H15	-0.892	1.915	-1.190
H16	0.893	1.915	-1.190
H17	-1.213	-1.730	-1.190
H18	-2.105	-0.184	-1.190
H19	2.105	-0.185	-1.190
H20	1.212	-1.731	-1.190

Atom - Atom Distances (Å)

	N1	N2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
N1		2.6273	1.5077	1.5077	1.5077	2.5346	2.5346	2.5346	2.1165	2.1165	2.1165	2.1165	2.1165	2.1165	3.2763	3.2759	3.2763	3.2759	3.2763	3.2759
N2	2.6273		2.5346	2.5346	2.5346	1.5077	1.5077	1.5077	3.2763	3.2759	3.2763	3.2759	3.2763	3.2759	2.1165	2.1165	2.1165	2.1165	2.1165	2.1165
C3	1.5077	2.5346		2.4488	2.4488	1.5800	2.9141	2.9144	1.0989	1.0989	3.3935	2.6730	2.6733	3.3935	2.2289	2.2289	3.9085	3.3020	3.3030	3.9085
C4	1.5077	2.5346	2.4488		2.4488	2.9141	2.9144	1.5800	2.6733	3.3935	1.0989	1.0989	3.3935	2.6730	3.9085	3.3020	3.3030	3.9085	2.2289	2.2289
C5	1.5077	2.5346	2.4488	2.4488		2.9144	1.5800	2.9141	3.3935	2.6730	2.6733	3.3935	1.0989	1.0989	3.3030	3.9085	2.2289	2.2289	3.9085	3.3020
C6	2.5346	1.5077	1.5800	2.9141	2.9144		2.4488	2.4488	2.2289	2.2289	3.9085	3.3020	3.3030	3.9085	1.0989	1.0989	3.3935	2.6730	2.6733	3.3935
C7	2.5346	1.5077	2.9141	2.9144	1.5800	2.4488		2.4488	3.9085	3.3020	3.3030	3.9085	2.2289	2.2289	2.6733	3.3935	1.0989	1.0989	3.3935	2.6730
C8	2.5346	1.5077	2.9144	1.5800	2.9141	2.4488	2.4488		3.3030	3.9085	2.2289	2.2289	3.9085	3.3020	3.3935	2.6730	2.6733	3.3935	1.0989	1.0989
H9	2.1165	3.2763	1.0989	2.6733	3.3935	2.2289	3.9085	3.3030		1.7845	3.6596	2.4250	3.6596	4.2095	2.9747	2.3801	4.8360	4.3651	3.3987	4.3659
H10	2.1165	3.2759	1.0989	3.3935	2.6730	2.2289	3.3020	3.9085	1.7845		4.2095	3.6595	2.4250	3.6595	2.3801	2.9749	4.3651	3.3969	4.3659	4.8356
H11	2.1165	3.2763	3.3935	1.0989	2.6733	3.9085	3.3030	2.2289	3.6596	4.2095		1.7845	3.6596	2.4250	4.8360	4.3651	3.3987	4.3659	2.9747	2.3801
H12	2.1165	3.2759	2.6730	1.0989	3.3935	3.3020	3.9085	2.2289	2.4250	3.6595	1.7845		4.2095	3.6595	4.3651	3.3969	4.3659	4.8356	2.3801	2.9749
H13	2.1165	3.2763	2.6733	3.3935	1.0989	3.3030	2.2289	3.9085	3.6596	2.4250	3.6596	4.2095		1.7845	3.3987	4.3659	2.9747	2.3801	4.8360	4.3651
H14	2.1165	3.2759	3.3935	2.6730	1.0989	3.9085	2.2289	3.3020	4.2095	3.6595	2.4250	3.6595	1.7845		4.3659	4.8356	2.3801	2.9749	4.3651	3.3969
H15	3.2763	2.1165	2.2289	3.9085	3.3030	1.0989	2.6733	3.3935	2.9747	2.3801	4.8360	4.3651	3.3987	4.3659		1.7845	3.6596	2.4250	3.6596	4.2095
H16	3.2759	2.1165	2.2289	3.3020	3.9085	1.0989	3.3935	2.6730	2.3801	2.9749	4.3651	3.3969	4.3659	4.8356	1.7845		4.2095	3.6595	2.4250	3.6595
H17	3.2763	2.1165	3.9085	3.3030	2.2289	3.3935	1.0989	2.6733	4.8360	4.3651	3.3987	4.3659	2.9747	2.3801	3.6596	4.2095		1.7845	3.6596	2.4250
H18	3.2759	2.1165	3.3020	3.9085	2.2289	2.6730	1.0989	3.3935	4.3651	3.3969	4.3659	4.8356	2.3801	2.9749	2.4250	3.6595	1.7845		4.2095	3.6595
H19	3.2763	2.1165	3.3030	2.2289	3.9085	2.6733	3.3935	1.0989	3.3987	4.3659	2.9747	2.3801	4.8360	4.3651	3.6596	2.4250	3.6596	4.2095		1.7845
H20	3.2759	2.1165	3.9085	2.2289	3.3020	3.3935	2.6730	1.0989	4.3659	4.8356	2.3801	2.9749	4.3651	3.3969	4.2095	3.6595	2.4250	3.6595	1.7845

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.324	N1	C3	H9	107.545
N1	C3	H10	107.543	N1	C4	C8	110.324
N1	C4	H11	107.545	N1	C4	H12	107.543
N1	C5	C7	110.324	N1	C5	H13	107.545
N1	C5	H14	107.543	N2	C6	C3	110.324
N2	C6	H15	107.545	N2	C6	H16	107.543
N2	C7	C5	110.324	N2	C7	H17	107.545
N2	C7	H18	107.543	N2	C8	C4	110.324
N2	C8	H19	107.545	N2	C8	H20	107.543
C3	N1	C4	108.605	C3	N1	C5	108.605
C3	C6	H15	111.349	C3	C6	H16	111.348
C4	N1	C5	108.605	C4	C8	H19	111.349
C4	C8	H20	111.348	C5	C6	H15	100.871
C5	C6	H16	150.501	C6	N2	C7	108.605
C6	N2	C8	108.605	C6	C3	H9	111.349
C6	C3	H10	111.348	C7	N2	C8	108.605
C7	C5	H13	111.349	C7	C5	H14	111.348
C8	C4	H11	111.349	C8	C4	H12	111.348
H9	C3	H10	108.577	H11	C4	H12	108.577
H13	C5	H14	108.577	H15	C6	H16	108.577
H17	C7	H18	108.577	H19	C8	H20	108.577