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	-344.972028
Energy at 298.15K	-344.989194
HF Energy	-344.570761
Nuclear repulsion energy	424.693710

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	3117	3117	0.00
2	A₁	3088	3088	0.00
3	A₁	1535	1535	0.00
4	A₁	1386	1386	0.00
5	A₁	1285	1285	0.00
6	A₁	1036	1036	0.00
7	A₁	984	984	0.00
8	A₁	821	821	0.00
9	A₁	612	612	0.00
10	A₁	73	73	0.00
11	A₂	3137	3137	0.00
12	A₂	3075	3075	110.46
13	A₂	1526	1526	2.42
14	A₂	1407	1407	8.18
15	A₂	1212	1212	0.00
16	A₂	1005	1005	21.56
17	A₂	821	821	0.00
18	A₂	775	775	62.68
19	E	3144	3144	88.69
19	E	3144	3144	88.74
20	E	3120	3120	0.00
20	E	3120	3120	0.00
21	E	3081	3081	103.88
21	E	3081	3081	103.80
22	E	3073	3073	0.00
22	E	3073	3073	0.00
23	E	1525	1525	6.51
23	E	1525	1525	6.52
24	E	1513	1513	0.00
24	E	1513	1513	0.00
25	E	1373	1373	8.30
25	E	1373	1373	8.29
26	E	1365	1365	0.00
26	E	1365	1365	0.00
27	E	1352	1352	0.04
27	E	1352	1352	0.04
28	E	1346	1346	0.00
28	E	1346	1346	0.00
29	E	1224	1224	0.00
29	E	1224	1224	0.00
30	E	1101	1101	39.37
30	E	1101	1101	39.37
31	E	1057	1057	0.00
31	E	1057	1057	0.00
32	E	914	914	4.32
32	E	914	914	4.32
33	E	842	842	4.00
33	E	842	842	4.00
34	E	591	591	0.00
34	E	591	591	0.00
35	E	429	429	0.00
35	E	429	429	0.00
36	E	336	336	0.00
36	E	336	336	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40830.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 40830.7 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
0.08887	0.08346	0.08346

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	1.289
N2	0.000	0.000	-1.289
C3	-0.001	1.380	0.780
C4	1.196	-0.690	0.780
C5	-1.195	-0.691	0.780
C6	0.001	1.380	-0.780
C7	-1.196	-0.690	-0.780
C8	1.195	-0.691	-0.780
H9	0.880	1.889	1.181
H10	-0.883	1.887	1.179
H11	1.196	-1.706	1.181
H12	2.076	-0.178	1.179
H13	-2.076	-0.183	1.181
H14	-1.192	-1.708	1.179
H15	-0.880	1.889	-1.181
H16	0.883	1.887	-1.179
H17	-1.196	-1.706	-1.181
H18	-2.076	-0.178	-1.179
H19	2.076	-0.183	-1.181
H20	1.192	-1.708	-1.179

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		2.5773	1.4712	1.4712	1.4712	2.4868	2.4868	2.4868	2.0863	2.0861	2.0863	2.0861	2.0863	2.0861	3.2314	3.2297	3.2314	3.2297	3.2314	3.2297
N2	2.5773		2.4868	2.4868	2.4868	1.4712	1.4712	1.4712	3.2314	3.2297	3.2314	3.2297	3.2314	3.2297	2.0863	2.0861	2.0863	2.0861	2.0863	2.0861
C3	1.4712	2.4868		2.3909	2.3909	1.5597	2.8540	2.8553	1.0931	1.0931	3.3347	2.6269	2.6284	3.3346	2.2084	2.2084	3.8473	3.2516	3.2558	3.8474
C4	1.4712	2.4868	2.3909		2.3909	2.8540	2.8553	1.5597	2.6284	3.3346	1.0931	1.0931	3.3347	2.6269	3.8473	3.2516	3.2558	3.8474	2.2084	2.2084
C5	1.4712	2.4868	2.3909	2.3909		2.8553	1.5597	2.8540	3.3347	2.6269	2.6284	3.3346	1.0931	1.0931	3.2558	3.8474	2.2084	2.2084	3.8473	3.2516
C6	2.4868	1.4712	1.5597	2.8540	2.8553		2.3909	2.3909	2.2084	2.2084	3.8473	3.2516	3.2558	3.8474	1.0931	1.0931	3.3347	2.6269	2.6284	3.3346
C7	2.4868	1.4712	2.8540	2.8553	1.5597	2.3909		2.3909	3.8473	3.2516	3.2558	3.8474	2.2084	2.2084	2.6284	3.3346	1.0931	1.0931	3.3347	2.6269
C8	2.4868	1.4712	2.8553	1.5597	2.8540	2.3909	2.3909		3.2558	3.8474	2.2084	2.2084	3.8473	3.2516	3.3347	2.6269	2.6284	3.3346	1.0931	1.0931
H9	2.0863	3.2314	1.0931	2.6284	3.3347	2.2084	3.8473	3.2558		1.7631	3.6089	2.3881	3.6089	4.1511	2.9458	2.3607	4.7764	4.3104	3.3619	4.3139
H10	2.0861	3.2297	1.0931	3.3346	2.6269	2.2084	3.2516	3.8474	1.7631		4.1511	3.6082	2.3881	3.6082	2.3607	2.9471	4.3104	3.3540	4.3139	4.7745
H11	2.0863	3.2314	3.3347	1.0931	2.6284	3.8473	3.2558	2.2084	3.6089	4.1511		1.7631	3.6089	2.3881	4.7764	4.3104	3.3619	4.3139	2.9458	2.3607
H12	2.0861	3.2297	2.6269	1.0931	3.3346	3.2516	3.8474	2.2084	2.3881	3.6082	1.7631		4.1511	3.6082	4.3104	3.3540	4.3139	4.7745	2.3607	2.9471
H13	2.0863	3.2314	2.6284	3.3347	1.0931	3.2558	2.2084	3.8473	3.6089	2.3881	3.6089	4.1511		1.7631	3.3619	4.3139	2.9458	2.3607	4.7764	4.3104
H14	2.0861	3.2297	3.3346	2.6269	1.0931	3.8474	2.2084	3.2516	4.1511	3.6082	2.3881	3.6082	1.7631		4.3139	4.7745	2.3607	2.9471	4.3104	3.3540
H15	3.2314	2.0863	2.2084	3.8473	3.2558	1.0931	2.6284	3.3347	2.9458	2.3607	4.7764	4.3104	3.3619	4.3139		1.7631	3.6089	2.3881	3.6089	4.1511
H16	3.2297	2.0861	2.2084	3.2516	3.8474	1.0931	3.3346	2.6269	2.3607	2.9471	4.3104	3.3540	4.3139	4.7745	1.7631		4.1511	3.6082	2.3881	3.6082
H17	3.2314	2.0863	3.8473	3.2558	2.2084	3.3347	1.0931	2.6284	4.7764	4.3104	3.3619	4.3139	2.9458	2.3607	3.6089	4.1511		1.7631	3.6089	2.3881
H18	3.2297	2.0861	3.2516	3.8474	2.2084	2.6269	1.0931	3.3346	4.3104	3.3540	4.3139	4.7745	2.3607	2.9471	2.3881	3.6082	1.7631		4.1511	3.6082
H19	3.2314	2.0863	3.2558	2.2084	3.8473	2.6284	3.3347	1.0931	3.3619	4.3139	2.9458	2.3607	4.7764	4.3104	3.6089	2.3881	3.6089	4.1511		1.7631
H20	3.2297	2.0861	3.8474	2.2084	3.2516	3.3346	2.6269	1.0931	4.3139	4.7745	2.3607	2.9471	4.3104	3.3540	4.1511	3.6082	2.3881	3.6082	1.7631

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.234	N1	C3	H9	107.995
N1	C3	H10	107.974	N1	C4	C8	110.234
N1	C4	H11	107.995	N1	C4	H12	107.974
N1	C5	C7	110.234	N1	C5	H13	107.995
N1	C5	H14	107.974	N2	C6	C3	110.234
N2	C6	H15	107.995	N2	C6	H16	107.974
N2	C7	C5	110.234	N2	C7	H17	107.995
N2	C7	H18	107.974	N2	C8	C4	110.234
N2	C8	H19	107.995	N2	C8	H20	107.974
C3	N1	C4	108.697	C3	N1	C5	108.697
C3	C6	H15	111.497	C3	C6	H16	111.491
C4	N1	C5	108.697	C4	C8	H19	111.497
C4	C8	H20	111.491	C5	C6	H15	101.574
C5	C6	H16	150.902	C6	N2	C7	108.697
C6	N2	C8	108.697	C6	C3	H9	111.497
C6	C3	H10	111.491	C7	N2	C8	108.697
C7	C5	H13	111.497	C7	C5	H14	111.491
C8	C4	H11	111.497	C8	C4	H12	111.491
H9	C3	H10	107.499	H11	C4	H12	107.499
H13	C5	H14	107.499	H15	C6	H16	107.499
H17	C7	H18	107.499	H19	C8	H20	107.499