CCCBDB calculation results Page

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULL/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULL/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at B2PLYP=FULL/6-31G(2df,p)

	hartrees
Energy at 0K	-345.048577
Energy at 298.15K	-345.065758
HF Energy	-344.582216
Nuclear repulsion energy	425.379029

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3100	3100	0.00
2	A₁	3072	3072	0.00
3	A₁	1519	1519	0.00
4	A₁	1372	1372	0.00
5	A₁	1282	1282	0.00
6	A₁	1038	1038	0.00
7	A₁	983	983	0.00
8	A₁	825	825	0.00
9	A₁	607	607	0.00
10	A₁	78	78	0.00
11	A₂	3121	3121	0.00
12	A₂	3060	3060	99.43
13	A₂	1512	1512	2.91
14	A₂	1399	1399	7.69
15	A₂	1210	1210	0.00
16	A₂	1005	1005	21.25
17	A₂	815	815	0.00
18	A₂	776	776	59.28
19	E	3128	3128	76.80
19	E	3128	3128	76.84
20	E	3103	3103	0.00
20	E	3103	3103	0.00
21	E	3066	3066	99.75
21	E	3066	3066	99.68
22	E	3058	3058	0.00
22	E	3058	3058	0.00
23	E	1510	1510	6.71
23	E	1510	1510	6.72
24	E	1500	1500	0.00
24	E	1500	1500	0.00
25	E	1370	1370	8.88
25	E	1370	1370	8.88
26	E	1362	1362	0.00
26	E	1362	1362	0.00
27	E	1343	1343	0.00
27	E	1343	1343	0.00
28	E	1341	1341	0.04
28	E	1341	1341	0.04
29	E	1222	1222	0.00
29	E	1222	1222	0.00
30	E	1102	1102	39.67
30	E	1102	1102	39.67
31	E	1060	1060	0.00
31	E	1060	1060	0.00
32	E	913	913	3.66
32	E	913	913	3.66
33	E	838	838	3.47
33	E	838	838	3.47
34	E	591	591	0.00
34	E	591	591	0.00
35	E	426	426	0.01
35	E	426	426	0.01
36	E	336	336	0.00
36	E	336	336	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40654.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 40654.2 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/6-31G(2df,p)

A	B	C
0.08921	0.08373	0.08373

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

Geometric Data calculated at B2PLYP=FULL/6-31G(2df,p)

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.285
N2	0.000	0.000	-1.285
C3	-0.001	1.377	0.780
C4	1.193	-0.688	0.780
C5	-1.192	-0.689	0.780
C6	0.001	1.377	-0.780
C7	-1.193	-0.688	-0.780
C8	1.192	-0.689	-0.780
H9	0.880	1.887	1.179
H10	-0.884	1.884	1.177
H11	1.194	-1.705	1.179
H12	2.074	-0.176	1.177
H13	-2.074	-0.181	1.179
H14	-1.190	-1.708	1.177
H15	-0.880	1.887	-1.179
H16	0.884	1.884	-1.177
H17	-1.194	-1.705	-1.179
H18	-2.074	-0.176	-1.177
H19	2.074	-0.181	-1.179
H20	1.190	-1.708	-1.177

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		2.5707	1.4670	1.4670	1.4670	2.4824	2.4824	2.4824	2.0843	2.0840	2.0843	2.0840	2.0843	2.0840	3.2262	3.2242	3.2262	3.2242	3.2262	3.2242
N2	2.5707		2.4824	2.4824	2.4824	1.4670	1.4670	1.4670	3.2262	3.2242	3.2262	3.2242	3.2262	3.2242	2.0843	2.0840	2.0843	2.0840	2.0843	2.0840
C3	1.4670	2.4824		2.3854	2.3854	1.5599	2.8494	2.8510	1.0931	1.0931	3.3300	2.6221	2.6239	3.3298	2.2071	2.2070	3.8424	3.2466	3.2515	3.8425
C4	1.4670	2.4824	2.3854		2.3854	2.8494	2.8510	1.5599	2.6239	3.3298	1.0931	1.0931	3.3300	2.6221	3.8424	3.2466	3.2515	3.8425	2.2071	2.2070
C5	1.4670	2.4824	2.3854	2.3854		2.8510	1.5599	2.8494	3.3300	2.6221	2.6239	3.3298	1.0931	1.0931	3.2515	3.8425	2.2071	2.2070	3.8424	3.2466
C6	2.4824	1.4670	1.5599	2.8494	2.8510		2.3854	2.3854	2.2071	2.2070	3.8424	3.2466	3.2515	3.8425	1.0931	1.0931	3.3300	2.6221	2.6239	3.3298
C7	2.4824	1.4670	2.8494	2.8510	1.5599	2.3854		2.3854	3.8424	3.2466	3.2515	3.8425	2.2071	2.2070	2.6239	3.3298	1.0931	1.0931	3.3300	2.6221
C8	2.4824	1.4670	2.8510	1.5599	2.8494	2.3854	2.3854		3.2515	3.8425	2.2071	2.2070	3.8424	3.2466	3.3300	2.6221	2.6239	3.3298	1.0931	1.0931
H9	2.0843	3.2262	1.0931	2.6239	3.3300	2.2071	3.8424	3.2515		1.7641	3.6055	2.3834	3.6055	4.1475	2.9429	2.3566	4.7713	4.3049	3.3564	4.3091
H10	2.0840	3.2242	1.0931	3.3298	2.6221	2.2070	3.2466	3.8425	1.7641		4.1475	3.6048	2.3834	3.6048	2.3566	2.9445	4.3049	3.3470	4.3091	4.7691
H11	2.0843	3.2262	3.3300	1.0931	2.6239	3.8424	3.2515	2.2071	3.6055	4.1475		1.7641	3.6055	2.3834	4.7713	4.3049	3.3564	4.3091	2.9429	2.3566
H12	2.0840	3.2242	2.6221	1.0931	3.3298	3.2466	3.8425	2.2070	2.3834	3.6048	1.7641		4.1475	3.6048	4.3049	3.3470	4.3091	4.7691	2.3566	2.9445
H13	2.0843	3.2262	2.6239	3.3300	1.0931	3.2515	2.2071	3.8424	3.6055	2.3834	3.6055	4.1475		1.7641	3.3564	4.3091	2.9429	2.3566	4.7713	4.3049
H14	2.0840	3.2242	3.3298	2.6221	1.0931	3.8425	2.2070	3.2466	4.1475	3.6048	2.3834	3.6048	1.7641		4.3091	4.7691	2.3566	2.9445	4.3049	3.3470
H15	3.2262	2.0843	2.2071	3.8424	3.2515	1.0931	2.6239	3.3300	2.9429	2.3566	4.7713	4.3049	3.3564	4.3091		1.7641	3.6055	2.3834	3.6055	4.1475
H16	3.2242	2.0840	2.2070	3.2466	3.8425	1.0931	3.3298	2.6221	2.3566	2.9445	4.3049	3.3470	4.3091	4.7691	1.7641		4.1475	3.6048	2.3834	3.6048
H17	3.2262	2.0843	3.8424	3.2515	2.2071	3.3300	1.0931	2.6239	4.7713	4.3049	3.3564	4.3091	2.9429	2.3566	3.6055	4.1475		1.7641	3.6055	2.3834
H18	3.2242	2.0840	3.2466	3.8425	2.2070	2.6221	1.0931	3.3298	4.3049	3.3470	4.3091	4.7691	2.3566	2.9445	2.3834	3.6048	1.7641		4.1475	3.6048
H19	3.2262	2.0843	3.2515	2.2071	3.8424	2.6239	3.3300	1.0931	3.3564	4.3091	2.9429	2.3566	4.7713	4.3049	3.6055	2.3834	3.6055	4.1475		1.7641
H20	3.2242	2.0840	3.8425	2.2070	3.2466	3.3298	2.6221	1.0931	4.3091	4.7691	2.3566	2.9445	4.3049	3.3470	4.1475	3.6048	2.3834	3.6048	1.7641

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.150	N1	C3	H9	108.121
N1	C3	H10	108.098	N1	C4	C8	110.150
N1	C4	H11	108.121	N1	C4	H12	108.098
N1	C5	C7	110.150	N1	C5	H13	108.121
N1	C5	H14	108.098	N2	C6	C3	110.150
N2	C6	H15	108.121	N2	C6	H16	108.098
N2	C7	C5	110.150	N2	C7	H17	108.121
N2	C7	H18	108.098	N2	C8	C4	110.150
N2	C8	H19	108.121	N2	C8	H20	108.098
C3	N1	C4	108.783	C3	N1	C5	108.784
C3	C6	H15	111.375	C3	C6	H16	111.368
C4	N1	C5	108.784	C4	C8	H19	111.375
C4	C8	H20	111.368	C5	C6	H15	101.566
C5	C6	H16	150.824	C6	N2	C7	108.783
C6	N2	C8	108.784	C6	C3	H9	111.375
C6	C3	H10	111.368	C7	N2	C8	108.784
C7	C5	H13	111.375	C7	C5	H14	111.368
C8	C4	H11	111.375	C8	C4	H12	111.368
H9	C3	H10	107.595	H11	C4	H12	107.595
H13	C5	H14	107.595	H15	C6	H16	107.595
H17	C7	H18	107.595	H19	C8	H20	107.595