CCCBDB calculation results Page

using model chemistry: B2PLYP=FULL/6-31G

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

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

Geometric Data calculated at B2PLYP=FULL/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at B2PLYP=FULL/6-31G

	hartrees
Energy at 0K	-344.684636
Energy at 298.15K	-344.701741
HF Energy	-344.424749
Nuclear repulsion energy	420.017400

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3113	3113	0.00
2	A₁	3083	3083	0.00
3	A₁	1552	1552	0.00
4	A₁	1369	1369	0.00
5	A₁	1294	1294	0.00
6	A₁	1039	1039	0.00
7	A₁	951	951	0.00
8	A₁	791	791	0.00
9	A₁	609	609	0.00
10	A₁	93	93	0.00
11	A₂	3134	3134	0.00
12	A₂	3069	3069	113.48
13	A₂	1547	1547	5.33
14	A₂	1408	1408	1.50
15	A₂	1212	1212	0.00
16	A₂	995	995	20.74
17	A₂	829	829	0.00
18	A₂	707	707	68.93
19	E	3143	3143	84.17
19	E	3143	3143	84.25
20	E	3117	3117	0.01
20	E	3117	3117	0.01
21	E	3076	3076	98.28
21	E	3076	3076	98.17
22	E	3067	3067	0.00
22	E	3067	3067	0.00
23	E	1544	1544	12.47
23	E	1544	1544	12.48
24	E	1536	1536	0.00
24	E	1536	1536	0.00
25	E	1375	1375	0.00
25	E	1375	1375	0.00
26	E	1372	1372	5.73
26	E	1372	1372	5.73
27	E	1351	1351	0.00
27	E	1351	1351	0.00
28	E	1348	1348	0.10
28	E	1348	1348	0.10
29	E	1228	1228	0.00
29	E	1228	1228	0.00
30	E	1060	1060	31.37
30	E	1060	1060	31.38
31	E	1023	1023	0.00
31	E	1023	1023	0.00
32	E	899	899	3.31
32	E	899	899	3.31
33	E	847	847	7.17
33	E	847	847	7.17
34	E	584	584	0.00
34	E	584	584	0.00
35	E	426	426	0.04
35	E	426	426	0.04
36	E	327	327	0.00
36	E	327	327	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40717.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 40717.1 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

A	B	C
0.08595	0.08185	0.08185

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

Geometric Data calculated at B2PLYP=FULL/6-31G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.286
N2	0.000	0.000	-1.286
C3	-0.001	1.408	0.785
C4	1.220	-0.703	0.785
C5	-1.218	-0.705	0.785
C6	0.001	1.408	-0.785
C7	-1.220	-0.703	-0.785
C8	1.218	-0.705	-0.785
H9	0.882	1.910	1.193
H10	-0.888	1.906	1.190
H11	1.213	-1.719	1.193
H12	2.095	-0.184	1.190
H13	-2.095	-0.191	1.193
H14	-1.206	-1.722	1.190
H15	-0.882	1.910	-1.193
H16	0.888	1.906	-1.190
H17	-1.213	-1.719	-1.193
H18	-2.095	-0.184	-1.190
H19	2.095	-0.191	-1.193
H20	1.206	-1.722	-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		2.5718	1.4939	1.4939	1.4939	2.5042	2.5042	2.5042	2.1055	2.1051	2.1055	2.1051	2.1055	2.1051	3.2512	3.2483	3.2512	3.2483	3.2512	3.2483
N2	2.5718		2.5042	2.5042	2.5042	1.4939	1.4939	1.4939	3.2512	3.2483	3.2512	3.2483	3.2512	3.2483	2.1055	2.1051	2.1055	2.1051	2.1055	2.1051
C3	1.4939	2.5042		2.4379	2.4379	1.5705	2.8988	2.9012	1.0949	1.0950	3.3784	2.6627	2.6652	3.3782	2.2230	2.2229	3.8929	3.2887	3.2959	3.8931
C4	1.4939	2.5042	2.4379		2.4379	2.8988	2.9012	1.5705	2.6652	3.3782	1.0949	1.0950	3.3784	2.6627	3.8929	3.2887	3.2959	3.8931	2.2230	2.2229
C5	1.4939	2.5042	2.4379	2.4379		2.9012	1.5705	2.8988	3.3784	2.6627	2.6652	3.3782	1.0949	1.0950	3.2959	3.8931	2.2230	2.2229	3.8929	3.2887
C6	2.5042	1.4939	1.5705	2.8988	2.9012		2.4379	2.4379	2.2230	2.2229	3.8929	3.2887	3.2959	3.8931	1.0949	1.0950	3.3784	2.6627	2.6652	3.3782
C7	2.5042	1.4939	2.8988	2.9012	1.5705	2.4379		2.4379	3.8929	3.2887	3.2959	3.8931	2.2230	2.2229	2.6652	3.3782	1.0949	1.0950	3.3784	2.6627
C8	2.5042	1.4939	2.9012	1.5705	2.8988	2.4379	2.4379		3.2959	3.8931	2.2230	2.2229	3.8929	3.2887	3.3784	2.6627	2.6652	3.3782	1.0949	1.0950
H9	2.1055	3.2512	1.0949	2.6652	3.3784	2.2230	3.8929	3.2959		1.7705	3.6432	2.4191	3.6432	4.1896	2.9676	2.3830	4.8214	4.3499	3.4025	4.3560
H10	2.1051	3.2483	1.0950	3.3782	2.6627	2.2229	3.2887	3.8931	1.7705		4.1896	3.6423	2.4191	3.6423	2.3830	2.9698	4.3499	3.3889	4.3560	4.8184
H11	2.1055	3.2512	3.3784	1.0949	2.6652	3.8929	3.2959	2.2230	3.6432	4.1896		1.7705	3.6432	2.4191	4.8214	4.3499	3.4025	4.3560	2.9676	2.3830
H12	2.1051	3.2483	2.6627	1.0950	3.3782	3.2887	3.8931	2.2229	2.4191	3.6423	1.7705		4.1896	3.6423	4.3499	3.3889	4.3560	4.8184	2.3830	2.9698
H13	2.1055	3.2512	2.6652	3.3784	1.0949	3.2959	2.2230	3.8929	3.6432	2.4191	3.6432	4.1896		1.7705	3.4025	4.3560	2.9676	2.3830	4.8214	4.3499
H14	2.1051	3.2483	3.3782	2.6627	1.0950	3.8931	2.2229	3.2887	4.1896	3.6423	2.4191	3.6423	1.7705		4.3560	4.8184	2.3830	2.9698	4.3499	3.3889
H15	3.2512	2.1055	2.2230	3.8929	3.2959	1.0949	2.6652	3.3784	2.9676	2.3830	4.8214	4.3499	3.4025	4.3560		1.7705	3.6432	2.4191	3.6432	4.1896
H16	3.2483	2.1051	2.2229	3.2887	3.8931	1.0950	3.3782	2.6627	2.3830	2.9698	4.3499	3.3889	4.3560	4.8184	1.7705		4.1896	3.6423	2.4191	3.6423
H17	3.2512	2.1055	3.8929	3.2959	2.2230	3.3784	1.0949	2.6652	4.8214	4.3499	3.4025	4.3560	2.9676	2.3830	3.6432	4.1896		1.7705	3.6432	2.4191
H18	3.2483	2.1051	3.2887	3.8931	2.2229	2.6627	1.0950	3.3782	4.3499	3.3889	4.3560	4.8184	2.3830	2.9698	2.4191	3.6423	1.7705		4.1896	3.6423
H19	3.2512	2.1055	3.2959	2.2230	3.8929	2.6652	3.3784	1.0949	3.4025	4.3560	2.9676	2.3830	4.8214	4.3499	3.6432	2.4191	3.6432	4.1896		1.7705
H20	3.2483	2.1051	3.8931	2.2229	3.2887	3.3782	2.6627	1.0950	4.3560	4.8184	2.3830	2.9698	4.3499	3.3889	4.1896	3.6423	2.4191	3.6423	1.7705

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.578	N1	C3	H9	107.840
N1	C3	H10	107.811	N1	C4	C8	109.578
N1	C4	H11	107.840	N1	C4	H12	107.811
N1	C5	C7	109.578	N1	C5	H13	107.840
N1	C5	H14	107.811	N2	C6	C3	109.578
N2	C6	H15	107.840	N2	C6	H16	107.811
N2	C7	C5	109.578	N2	C7	H17	107.840
N2	C7	H18	107.811	N2	C8	C4	109.578
N2	C8	H19	107.840	N2	C8	H20	107.811
C3	N1	C4	109.364	C3	N1	C5	109.364
C3	C6	H15	111.783	C3	C6	H16	111.772
C4	N1	C5	109.364	C4	C8	H19	111.783
C4	C8	H20	111.772	C5	C6	H15	101.321
C5	C6	H16	150.699	C6	N2	C7	109.364
C6	N2	C8	109.364	C6	C3	H9	111.783
C6	C3	H10	111.772	C7	N2	C8	109.364
C7	C5	H13	111.783	C7	C5	H14	111.772
C8	C4	H11	111.783	C8	C4	H12	111.772
H9	C3	H10	107.895	H11	C4	H12	107.895
H13	C5	H14	107.895	H15	C6	H16	107.895
H17	C7	H18	107.895	H19	C8	H20	107.895