CCCBDB calculation results Page

using model chemistry: B2PLYP=FULL/cc-pVDZ

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 B2PLYP=FULL/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULL/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULL/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at B2PLYP=FULL/cc-pVDZ

	hartrees
Energy at 0K	-344.965398
Energy at 298.15K	-344.982575
HF Energy	-344.570364
Nuclear repulsion energy	423.973859

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 B2PLYP=FULL/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3093	2965	0.00
2	A₁	3065	2938	0.00
3	A₁	1489	1427	0.00
4	A₁	1360	1303	0.00
5	A₁	1264	1211	0.00
6	A₁	1024	981	0.00
7	A₁	986	945	0.00
8	A₁	821	787	0.00
9	A₁	605	580	0.00
10	A₁	87	84	0.00
11	A₂	3114	2985	0.00
12	A₂	3051	2924	121.82
13	A₂	1480	1419	4.72
14	A₂	1383	1326	8.29
15	A₂	1194	1144	0.00
16	A₂	1001	959	23.20
17	A₂	804	770	0.00
18	A₂	778	745	62.51
19	E	3120	2991	90.83
19	E	3120	2991	90.91
20	E	3096	2967	0.00
20	E	3096	2967	0.00
21	E	3058	2931	113.61
21	E	3058	2931	113.50
22	E	3049	2922	0.00
22	E	3049	2922	0.00
23	E	1479	1418	8.89
23	E	1479	1418	8.91
24	E	1468	1407	0.00
24	E	1468	1407	0.00
25	E	1355	1299	9.64
25	E	1355	1299	9.64
26	E	1348	1292	0.00
26	E	1348	1292	0.00
27	E	1328	1272	0.04
27	E	1328	1272	0.04
28	E	1324	1269	0.00
28	E	1324	1269	0.00
29	E	1209	1159	0.00
29	E	1209	1159	0.00
30	E	1101	1055	40.28
30	E	1101	1055	40.28
31	E	1054	1010	0.00
31	E	1054	1010	0.00
32	E	911	874	4.66
32	E	911	874	4.66
33	E	829	795	3.78
33	E	829	795	3.78
34	E	590	565	0.00
34	E	590	565	0.00
35	E	424	407	0.00
35	E	424	407	0.00
36	E	335	321	0.00
36	E	335	321	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40376.8 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 38701.2 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 B2PLYP=FULL/cc-pVDZ

A	B	C
0.08870	0.08324	0.08324

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

Geometric Data calculated at B2PLYP=FULL/cc-pVDZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.291
N2	0.000	0.000	-1.291
C3	-0.000	1.380	0.781
C4	1.196	-0.690	0.781
C5	-1.195	-0.690	0.781
C6	0.000	1.380	-0.781
C7	-1.196	-0.690	-0.781
C8	1.195	-0.690	-0.781
H9	0.887	1.893	1.185
H10	-0.889	1.892	1.184
H11	1.196	-1.715	1.185
H12	2.083	-0.176	1.184
H13	-2.083	-0.178	1.185
H14	-1.194	-1.716	1.184
H15	-0.887	1.893	-1.185
H16	0.889	1.892	-1.184
H17	-1.196	-1.715	-1.185
H18	-2.083	-0.176	-1.184
H19	2.083	-0.178	-1.185
H20	1.194	-1.716	-1.184

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		2.5810	1.4716	1.4716	1.4716	2.4891	2.4891	2.4891	2.0931	2.0929	2.0931	2.0929	2.0931	2.0929	3.2398	3.2391	3.2398	3.2391	3.2398	3.2391
N2	2.5810		2.4891	2.4891	2.4891	1.4716	1.4716	1.4716	3.2398	3.2391	3.2398	3.2391	3.2398	3.2391	2.0931	2.0929	2.0931	2.0929	2.0931	2.0929
C3	1.4716	2.4891		2.3911	2.3911	1.5613	2.8555	2.8559	1.1015	1.1015	3.3427	2.6317	2.6323	3.3426	2.2162	2.2162	3.8564	3.2589	3.2604	3.8564
C4	1.4716	2.4891	2.3911		2.3911	2.8555	2.8559	1.5613	2.6323	3.3426	1.1015	1.1015	3.3427	2.6317	3.8564	3.2589	3.2604	3.8564	2.2162	2.2162
C5	1.4716	2.4891	2.3911	2.3911		2.8559	1.5613	2.8555	3.3427	2.6317	2.6323	3.3426	1.1015	1.1015	3.2604	3.8564	2.2162	2.2162	3.8564	3.2589
C6	2.4891	1.4716	1.5613	2.8555	2.8559		2.3911	2.3911	2.2162	2.2162	3.8564	3.2589	3.2604	3.8564	1.1015	1.1015	3.3427	2.6317	2.6323	3.3426
C7	2.4891	1.4716	2.8555	2.8559	1.5613	2.3911		2.3911	3.8564	3.2589	3.2604	3.8564	2.2162	2.2162	2.6323	3.3426	1.1015	1.1015	3.3427	2.6317
C8	2.4891	1.4716	2.8559	1.5613	2.8555	2.3911	2.3911		3.2604	3.8564	2.2162	2.2162	3.8564	3.2589	3.3427	2.6317	2.6323	3.3426	1.1015	1.1015
H9	2.0931	3.2398	1.1015	2.6323	3.3427	2.2162	3.8564	3.2604		1.7759	3.6207	2.3897	3.6207	4.1656	2.9601	2.3685	4.7923	4.3258	3.3661	4.3271
H10	2.0929	3.2391	1.1015	3.3426	2.6317	2.2162	3.2589	3.8564	1.7759		4.1656	3.6204	2.3897	3.6204	2.3685	2.9606	4.3258	3.3632	4.3271	4.7915
H11	2.0931	3.2398	3.3427	1.1015	2.6323	3.8564	3.2604	2.2162	3.6207	4.1656		1.7759	3.6207	2.3897	4.7923	4.3258	3.3661	4.3271	2.9601	2.3685
H12	2.0929	3.2391	2.6317	1.1015	3.3426	3.2589	3.8564	2.2162	2.3897	3.6204	1.7759		4.1656	3.6204	4.3258	3.3632	4.3271	4.7915	2.3685	2.9606
H13	2.0931	3.2398	2.6323	3.3427	1.1015	3.2604	2.2162	3.8564	3.6207	2.3897	3.6207	4.1656		1.7759	3.3661	4.3271	2.9601	2.3685	4.7923	4.3258
H14	2.0929	3.2391	3.3426	2.6317	1.1015	3.8564	2.2162	3.2589	4.1656	3.6204	2.3897	3.6204	1.7759		4.3271	4.7915	2.3685	2.9606	4.3258	3.3632
H15	3.2398	2.0931	2.2162	3.8564	3.2604	1.1015	2.6323	3.3427	2.9601	2.3685	4.7923	4.3258	3.3661	4.3271		1.7759	3.6207	2.3897	3.6207	4.1656
H16	3.2391	2.0929	2.2162	3.2589	3.8564	1.1015	3.3426	2.6317	2.3685	2.9606	4.3258	3.3632	4.3271	4.7915	1.7759		4.1656	3.6204	2.3897	3.6204
H17	3.2398	2.0931	3.8564	3.2604	2.2162	3.3427	1.1015	2.6323	4.7923	4.3258	3.3661	4.3271	2.9601	2.3685	3.6207	4.1656		1.7759	3.6207	2.3897
H18	3.2391	2.0929	3.2589	3.8564	2.2162	2.6317	1.1015	3.3426	4.3258	3.3632	4.3271	4.7915	2.3685	2.9606	2.3897	3.6204	1.7759		4.1656	3.6204
H19	3.2398	2.0931	3.2604	2.2162	3.8564	2.6323	3.3427	1.1015	3.3661	4.3271	2.9601	2.3685	4.7923	4.3258	3.6207	2.3897	3.6207	4.1656		1.7759
H20	3.2391	2.0929	3.8564	2.2162	3.2589	3.3426	2.6317	1.1015	4.3271	4.7915	2.3685	2.9606	4.3258	3.3632	4.1656	3.6204	2.3897	3.6204	1.7759

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.271	N1	C3	H9	108.004
N1	C3	H10	107.990	N1	C4	C8	110.271
N1	C4	H11	108.004	N1	C4	H12	107.990
N1	C5	C7	110.271	N1	C5	H13	108.004
N1	C5	H14	107.990	N2	C6	C3	110.271
N2	C6	H15	108.004	N2	C6	H16	107.990
N2	C7	C5	110.271	N2	C7	H17	108.004
N2	C7	H18	107.990	N2	C8	C4	110.271
N2	C8	H19	108.004	N2	C8	H20	107.990
C3	N1	C4	108.660	C3	N1	C5	108.660
C3	C6	H15	111.496	C3	C6	H16	111.493
C4	N1	C5	108.660	C4	C8	H19	111.496
C4	C8	H20	111.493	C5	C6	H15	101.560
C5	C6	H16	150.984	C6	N2	C7	108.660
C6	N2	C8	108.660	C6	C3	H9	111.496
C6	C3	H10	111.493	C7	N2	C8	108.660
C7	C5	H13	111.496	C7	C5	H14	111.493
C8	C4	H11	111.496	C8	C4	H12	111.493
H9	C3	H10	107.434	H11	C4	H12	107.434
H13	C5	H14	107.434	H15	C6	H16	107.434
H17	C7	H18	107.434	H19	C8	H20	107.434