CCCBDB calculation results Page

using model chemistry: CCSD=FULL/TZVP

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/TZVP

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

Geometric Data calculated at CCSD=FULL/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at CCSD=FULL/TZVP

	hartrees
Energy at 0K	-344.608305
Energy at 298.15K	-344.625619
HF Energy	-343.154406
Nuclear repulsion energy	426.057454

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3103	2940	0.00
2	A₁	3077	2916	0.00
3	A₁	1537	1457	0.00
4	A₁	1407	1333	0.00
5	A₁	1282	1215	0.00
6	A₁	1056	1001	0.00
7	A₁	999	947	0.00
8	A₁	835	792	0.00
9	A₁	617	585	0.00
10	A₁	121	115	0.00
11	A₂	3122	2958	2.99
12	A₂	3064	2903	88.79
13	A₂	1523	1443	5.54
14	A₂	1427	1352	4.35
15	A₂	1221	1157	0.01
16	A₂	1018	964	17.54
17	A₂	818	775	12.72
18	A₂	768	728	50.29
19	E	3130	2965	89.49
19	E	3130	2965	89.49
20	E	3105	2942	7.36
20	E	3105	2942	7.36
21	E	3071	2909	103.48
21	E	3071	2909	103.48
22	E	3062	2901	1.67
22	E	3062	2901	1.67
23	E	1526	1446	6.97
23	E	1526	1446	6.97
24	E	1511	1432	0.22
24	E	1511	1432	0.22
25	E	1388	1315	1.22
25	E	1388	1315	1.22
26	E	1387	1314	11.26
26	E	1387	1314	11.26
27	E	1372	1300	0.70
27	E	1372	1300	0.70
28	E	1343	1272	0.43
28	E	1343	1272	0.43
29	E	1233	1168	0.29
29	E	1233	1168	0.29
30	E	1121	1062	38.45
30	E	1121	1062	38.45
31	E	1074	1017	0.17
31	E	1074	1017	0.17
32	E	923	875	6.07
32	E	923	875	6.07
33	E	850	805	2.32
33	E	850	805	2.32
34	E	585	554	0.02
34	E	585	554	0.02
35	E	429	406	0.01
35	E	429	406	0.01
36	E	329	311	0.00
36	E	329	311	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40932.5 cm^-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 38783.6 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/TZVP

A	B	C
0.08941	0.08421	0.08421

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

Geometric Data calculated at CCSD=FULL/TZVP

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	0.088	1.373	0.773
C4	1.145	-0.763	0.773
C5	-1.233	-0.610	0.773
C6	-0.088	1.373	-0.773
C7	-1.145	-0.763	-0.773
C8	1.233	-0.610	-0.773
H9	1.065	1.771	1.058
H10	-0.673	1.983	1.263
H11	1.001	-1.808	1.058
H12	2.054	-0.409	1.263
H13	-2.066	0.037	1.058
H14	-1.381	-1.574	1.263
H15	-1.065	1.771	-1.058
H16	0.673	1.983	-1.263
H17	-1.001	-1.808	-1.058
H18	-2.054	-0.409	-1.263
H19	2.066	0.037	-1.058
H20	1.381	-1.574	-1.263

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	1.4690	1.4690	1.4690	2.4779	2.4779	2.4779	2.0792	2.0945	2.0792	2.0945	2.0792	2.0945	3.1271	3.3014	3.1271	3.3014	3.1271	3.3014
N2	2.5773		2.4779	2.4779	2.4779	1.4690	1.4690	1.4690	3.1271	3.3014	3.1271	3.3014	3.1271	3.3014	2.0792	2.0945	2.0792	2.0945	2.0792	2.0945
C3	1.4690	2.4779		2.3822	2.3822	1.5551	2.9097	2.7617	1.0928	1.0925	3.3210	2.6979	2.5509	3.3294	2.2001	2.2045	3.8279	3.4508	3.0080	3.8081
C4	1.4690	2.4779	2.3822		2.3822	2.9097	2.7617	1.5551	2.5509	3.3294	1.0928	1.0925	3.3210	2.6979	3.8279	3.4508	3.0080	3.8081	2.2001	2.2045
C5	1.4690	2.4779	2.3822	2.3822		2.7617	1.5551	2.9097	3.3210	2.6979	2.5509	3.3294	1.0928	1.0925	3.0080	3.8081	2.2001	2.2045	3.8279	3.4508
C6	2.4779	1.4690	1.5551	2.9097	2.7617		2.3822	2.3822	2.2001	2.2045	3.8279	3.4508	3.0080	3.8081	1.0928	1.0925	3.3210	2.6979	2.5509	3.3294
C7	2.4779	1.4690	2.9097	2.7617	1.5551	2.3822		2.3822	3.8279	3.4508	3.0080	3.8081	2.2001	2.2045	2.5509	3.3294	1.0928	1.0925	3.3210	2.6979
C8	2.4779	1.4690	2.7617	1.5551	2.9097	2.3822	2.3822		3.0080	3.8081	2.2001	2.2045	3.8279	3.4508	3.3210	2.6979	2.5509	3.3294	1.0928	1.0925
H9	2.0792	3.1271	1.0928	2.5509	3.3210	2.2001	3.8279	3.0080		1.7629	3.5792	2.4024	3.5792	4.1493	3.0028	2.3641	4.6428	4.4575	2.9137	4.0844
H10	2.0945	3.3014	1.0925	3.3294	2.6979	2.2045	3.4508	3.8081	1.7629		4.1493	3.6275	2.4024	3.6275	2.3641	2.8630	4.4575	3.7435	4.0844	4.8230
H11	2.0792	3.1271	3.3210	1.0928	2.5509	3.8279	3.0080	2.2001	3.5792	4.1493		1.7629	3.5792	2.4024	4.6428	4.4575	2.9137	4.0844	3.0028	2.3641
H12	2.0945	3.3014	2.6979	1.0925	3.3294	3.4508	3.8081	2.2045	2.4024	3.6275	1.7629		4.1493	3.6275	4.4575	3.7435	4.0844	4.8230	2.3641	2.8630
H13	2.0792	3.1271	2.5509	3.3210	1.0928	3.0080	2.2001	3.8279	3.5792	2.4024	3.5792	4.1493		1.7629	2.9137	4.0844	3.0028	2.3641	4.6428	4.4575
H14	2.0945	3.3014	3.3294	2.6979	1.0925	3.8081	2.2045	3.4508	4.1493	3.6275	2.4024	3.6275	1.7629		4.0844	4.8230	2.3641	2.8630	4.4575	3.7435
H15	3.1271	2.0792	2.2001	3.8279	3.0080	1.0928	2.5509	3.3210	3.0028	2.3641	4.6428	4.4575	2.9137	4.0844		1.7629	3.5792	2.4024	3.5792	4.1493
H16	3.3014	2.0945	2.2045	3.4508	3.8081	1.0925	3.3294	2.6979	2.3641	2.8630	4.4575	3.7435	4.0844	4.8230	1.7629		4.1493	3.6275	2.4024	3.6275
H17	3.1271	2.0792	3.8279	3.0080	2.2001	3.3210	1.0928	2.5509	4.6428	4.4575	2.9137	4.0844	3.0028	2.3641	3.5792	4.1493		1.7629	3.5792	2.4024
H18	3.3014	2.0945	3.4508	3.8081	2.2045	2.6979	1.0925	3.3294	4.4575	3.7435	4.0844	4.8230	2.3641	2.8630	2.4024	3.6275	1.7629		4.1493	3.6275
H19	3.1271	2.0792	3.0080	2.2001	3.8279	2.5509	3.3210	1.0928	2.9137	4.0844	3.0028	2.3641	4.6428	4.4575	3.5792	2.4024	3.5792	4.1493		1.7629
H20	3.3014	2.0945	3.8081	2.2045	3.4508	3.3294	2.6979	1.0925	4.0844	4.8230	2.3641	2.8630	4.4575	3.7435	4.1493	3.6275	2.4024	3.6275	1.7629

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.015	N1	C3	H9	107.600
N1	C3	H10	108.818	N1	C4	C8	110.015
N1	C4	H11	107.600	N1	C4	H12	108.818
N1	C5	C7	110.015	N1	C5	H13	107.600
N1	C5	H14	108.818	N2	C6	C3	110.015
N2	C6	H15	107.600	N2	C6	H16	108.818
N2	C7	C5	110.015	N2	C7	H17	107.600
N2	C7	H18	108.818	N2	C8	C4	110.015
N2	C8	H19	107.600	N2	C8	H20	108.818
C3	N1	C4	108.351	C3	N1	C5	108.351
C3	C6	H15	111.178	C3	C6	H16	111.552
C4	N1	C5	108.351	C4	C8	H19	111.178
C4	C8	H20	111.552	C5	C6	H15	92.153
C5	C6	H16	160.297	C6	N2	C7	108.351
C6	N2	C8	108.351	C6	C3	H9	111.178
C6	C3	H10	111.552	C7	N2	C8	108.351
C7	C5	H13	111.178	C7	C5	H14	111.552
C8	C4	H11	111.178	C8	C4	H12	111.552
H9	C3	H10	107.548	H11	C4	H12	107.547
H13	C5	H14	107.548	H15	C6	H16	107.548
H17	C7	H18	107.547	H19	C8	H20	107.548