CCCBDB calculation results Page

using model chemistry: CCSD=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 CCSD=FULL/6-31G*

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

Geometric Data calculated at CCSD=FULL/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at CCSD=FULL/6-31G*

	hartrees
Energy at 0K	-344.265592
Energy at 298.15K	-344.282728
HF Energy	-343.050040
Nuclear repulsion energy	424.722950

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 CCSD=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3101	2946	0.00
2	A₁	3080	2925	0.00
3	A₁	1562	1484	0.00
4	A₁	1409	1338	0.00
5	A₁	1296	1231	0.00
6	A₁	1045	992	0.00
7	A₁	1018	967	0.00
8	A₁	837	795	0.00
9	A₁	620	589	0.00
10	A₁	18	17	0.00
11	A₂	3121	2964	0.02
12	A₂	3067	2913	99.33
13	A₂	1549	1471	3.86
14	A₂	1421	1350	4.61
15	A₂	1222	1160	0.00
16	A₂	1018	966	22.50
17	A₂	829	787	0.11
18	A₂	792	752	66.28
19	E	3129	2972	81.97
19	E	3129	2972	81.97
20	E	3105	2949	0.04
20	E	3105	2949	0.04
21	E	3072	2918	90.14
21	E	3072	2918	90.14
22	E	3063	2909	0.01
22	E	3063	2909	0.01
23	E	1548	1471	8.72
23	E	1548	1471	8.72
24	E	1535	1458	0.00
24	E	1535	1458	0.00
25	E	1390	1320	9.75
25	E	1390	1320	9.75
26	E	1385	1316	0.00
26	E	1385	1316	0.00
27	E	1371	1302	1.39
27	E	1371	1302	1.39
28	E	1357	1289	0.02
28	E	1357	1289	0.02
29	E	1242	1179	0.01
29	E	1242	1179	0.01
30	E	1137	1079	35.98
30	E	1137	1079	35.99
31	E	1078	1024	0.00
31	E	1078	1024	0.00
32	E	939	892	5.69
32	E	939	892	5.69
33	E	855	812	3.89
33	E	855	812	3.89
34	E	598	568	0.00
34	E	598	568	0.00
35	E	438	416	0.04
35	E	438	416	0.04
36	E	337	320	0.00
36	E	337	320	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41079.0 cm^-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 39016.8 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 CCSD=FULL/6-31G*

A	B	C
0.08893	0.08355	0.08355

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

Geometric Data calculated at CCSD=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	0.009	1.379	0.778
C4	1.190	-0.697	0.778
C5	-1.199	-0.682	0.778
C6	-0.009	1.379	-0.778
C7	-1.190	-0.697	-0.778
C8	1.199	-0.682	-0.778
H9	0.904	1.879	1.172
H10	-0.864	1.900	1.193
H11	1.175	-1.722	1.172
H12	2.077	-0.201	1.193
H13	-2.079	-0.157	1.172
H14	-1.213	-1.698	1.193
H15	-0.904	1.879	-1.172
H16	0.864	1.900	-1.193
H17	-1.175	-1.722	-1.172
H18	-2.077	-0.201	-1.193
H19	2.079	-0.157	-1.172
H20	1.213	-1.698	-1.193

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		2.5774	1.4707	1.4707	1.4707	2.4845	2.4845	2.4845	2.0880	2.0893	2.0880	2.0893	2.0880	2.0893	3.2251	3.2424	3.2251	3.2424	3.2251	3.2424
N2	2.5774		2.4845	2.4845	2.4845	1.4707	1.4707	1.4707	3.2251	3.2424	3.2251	3.2424	3.2251	3.2424	2.0880	2.0893	2.0880	2.0893	2.0880	2.0893
C3	1.4707	2.4845		2.3887	2.3887	1.5559	2.8581	2.8432	1.0979	1.0979	3.3364	2.6360	2.6216	3.3370	2.2101	2.2104	3.8497	3.2761	3.2321	3.8475
C4	1.4707	2.4845	2.3887		2.3887	2.8581	2.8432	1.5559	2.6216	3.3370	1.0979	1.0979	3.3364	2.6360	3.8497	3.2761	3.2321	3.8475	2.2101	2.2104
C5	1.4707	2.4845	2.3887	2.3887		2.8432	1.5559	2.8581	3.3364	2.6360	2.6216	3.3370	1.0979	1.0979	3.2321	3.8475	2.2101	2.2104	3.8497	3.2761
C6	2.4845	1.4707	1.5559	2.8581	2.8432		2.3887	2.3887	2.2101	2.2104	3.8497	3.2761	3.2321	3.8475	1.0979	1.0979	3.3364	2.6360	2.6216	3.3370
C7	2.4845	1.4707	2.8581	2.8432	1.5559	2.3887		2.3887	3.8497	3.2761	3.2321	3.8475	2.2101	2.2104	2.6216	3.3370	1.0979	1.0979	3.3364	2.6360
C8	2.4845	1.4707	2.8432	1.5559	2.8581	2.3887	2.3887		3.2321	3.8475	2.2101	2.2104	3.8497	3.2761	3.3364	2.6360	2.6216	3.3370	1.0979	1.0979
H9	2.0880	3.2251	1.0979	2.6216	3.3364	2.2101	3.8497	3.2321		1.7680	3.6108	2.3885	3.6108	4.1564	2.9598	2.3652	4.7729	4.3364	3.3197	4.2992
H10	2.0893	3.2424	1.0979	3.3370	2.6360	2.2104	3.2761	3.8475	1.7680		4.1564	3.6149	2.3885	3.6149	2.3652	2.9458	4.3364	3.4023	4.2992	4.7907
H11	2.0880	3.2251	3.3364	1.0979	2.6216	3.8497	3.2321	2.2101	3.6108	4.1564		1.7680	3.6108	2.3885	4.7729	4.3364	3.3197	4.2992	2.9598	2.3652
H12	2.0893	3.2424	2.6360	1.0979	3.3370	3.2761	3.8475	2.2104	2.3885	3.6149	1.7680		4.1564	3.6149	4.3364	3.4023	4.2992	4.7907	2.3652	2.9458
H13	2.0880	3.2251	2.6216	3.3364	1.0979	3.2321	2.2101	3.8497	3.6108	2.3885	3.6108	4.1564		1.7680	3.3197	4.2992	2.9598	2.3652	4.7729	4.3364
H14	2.0893	3.2424	3.3370	2.6360	1.0979	3.8475	2.2104	3.2761	4.1564	3.6149	2.3885	3.6149	1.7680		4.2992	4.7907	2.3652	2.9458	4.3364	3.4023
H15	3.2251	2.0880	2.2101	3.8497	3.2321	1.0979	2.6216	3.3364	2.9598	2.3652	4.7729	4.3364	3.3197	4.2992		1.7680	3.6108	2.3885	3.6108	4.1564
H16	3.2424	2.0893	2.2104	3.2761	3.8475	1.0979	3.3370	2.6360	2.3652	2.9458	4.3364	3.4023	4.2992	4.7907	1.7680		4.1564	3.6149	2.3885	3.6149
H17	3.2251	2.0880	3.8497	3.2321	2.2101	3.3364	1.0979	2.6216	4.7729	4.3364	3.3197	4.2992	2.9598	2.3652	3.6108	4.1564		1.7680	3.6108	2.3885
H18	3.2424	2.0893	3.2761	3.8475	2.2104	2.6360	1.0979	3.3370	4.3364	3.4023	4.2992	4.7907	2.3652	2.9458	2.3885	3.6149	1.7680		4.1564	3.6149
H19	3.2251	2.0880	3.2321	2.2101	3.8497	2.6216	3.3364	1.0979	3.3197	4.2992	2.9598	2.3652	4.7729	4.3364	3.6108	2.3885	3.6108	4.1564		1.7680
H20	3.2424	2.0893	3.8475	2.2104	3.2761	3.3370	2.6360	1.0979	4.2992	4.7907	2.3652	2.9458	4.3364	3.4023	4.1564	3.6149	2.3885	3.6149	1.7680

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.318	N1	C3	H9	107.876
N1	C3	H10	107.977	N1	C4	C8	110.318
N1	C4	H11	107.876	N1	C4	H12	107.978
N1	C5	C7	110.318	N1	C5	H13	107.876
N1	C5	H14	107.978	N2	C6	C3	110.318
N2	C6	H15	107.876	N2	C6	H16	107.977
N2	C7	C5	110.318	N2	C7	H17	107.876
N2	C7	H18	107.978	N2	C8	C4	110.318
N2	C8	H19	107.876	N2	C8	H20	107.978
C3	N1	C4	108.605	C3	N1	C5	108.605
C3	C6	H15	111.611	C3	C6	H16	111.634
C4	N1	C5	108.605	C4	C8	H19	111.611
C4	C8	H20	111.634	C5	C6	H15	100.679
C5	C6	H16	152.037	C6	N2	C7	108.605
C6	N2	C8	108.605	C6	C3	H9	111.611
C6	C3	H10	111.634	C7	N2	C8	108.605
C7	C5	H13	111.611	C7	C5	H14	111.634
C8	C4	H11	111.611	C8	C4	H12	111.634
H9	C3	H10	107.255	H11	C4	H12	107.255
H13	C5	H14	107.254	H15	C6	H16	107.255
H17	C7	H18	107.255	H19	C8	H20	107.254