CCCBDB calculation results Page

using model chemistry: CCD/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 CCD/6-31G(2df,p)

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

Geometric Data calculated at CCD/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at CCD/6-31G(2df,p)

	hartrees
Energy at 0K	-344.505945
Energy at 298.15K	-344.523073
HF Energy	-343.087853
Nuclear repulsion energy	425.557567

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 CCD/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3135	2970	0.00
2	A₁	3106	2942	0.00
3	A₁	1546	1464	0.00
4	A₁	1401	1327	0.00
5	A₁	1292	1224	0.00
6	A₁	1045	990	0.00
7	A₁	1014	960	0.00
8	A₁	841	797	0.00
9	A₁	611	579	0.00
10	A₁	10	9	0.00
11	A₂	3155	2988	0.00
12	A₂	3095	2931	79.11
13	A₂	1534	1453	3.67
14	A₂	1419	1344	5.10
15	A₂	1219	1155	0.00
16	A₂	1016	962	21.40
17	A₂	819	775	0.00
18	A₂	797	754	62.23
19	E	3162	2995	61.71
19	E	3162	2995	61.71
20	E	3139	2973	0.00
20	E	3139	2973	0.00
21	E	3100	2936	81.16
21	E	3100	2936	81.16
22	E	3092	2929	0.00
22	E	3092	2929	0.00
23	E	1531	1450	6.51
23	E	1531	1450	6.51
24	E	1519	1439	0.00
24	E	1519	1439	0.00
25	E	1391	1317	11.34
25	E	1391	1317	11.34
26	E	1385	1312	0.00
26	E	1385	1312	0.00
27	E	1362	1290	0.68
27	E	1362	1290	0.68
28	E	1356	1285	0.00
28	E	1356	1285	0.00
29	E	1239	1174	0.00
29	E	1239	1174	0.00
30	E	1139	1079	36.75
30	E	1139	1079	36.75
31	E	1083	1026	0.00
31	E	1083	1026	0.00
32	E	934	884	5.14
32	E	934	884	5.14
33	E	847	802	3.34
33	E	847	802	3.34
34	E	596	564	0.00
34	E	596	564	0.00
35	E	430	407	0.06
35	E	430	407	0.06
36	E	332	315	0.00
36	E	332	315	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41163.2 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 38989.7 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 CCD/6-31G(2df,p)

A	B	C
0.08940	0.08377	0.08377

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

Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.288
N2	0.000	0.000	-1.288
C3	-0.000	1.375	0.779
C4	1.191	-0.688	0.779
C5	-1.191	-0.688	0.779
C6	0.000	1.375	-0.779
C7	-1.191	-0.688	-0.779
C8	1.191	-0.688	-0.779
H9	0.881	1.885	1.178
H10	-0.882	1.885	1.177
H11	1.192	-1.706	1.178
H12	2.073	-0.179	1.177
H13	-2.073	-0.180	1.178
H14	-1.192	-1.706	1.177
H15	-0.881	1.885	-1.178
H16	0.882	1.885	-1.177
H17	-1.192	-1.706	-1.178
H18	-2.073	-0.179	-1.177
H19	2.073	-0.180	-1.178
H20	1.192	-1.706	-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		2.5760	1.4664	1.4664	1.4664	2.4831	2.4831	2.4831	2.0840	2.0839	2.0840	2.0839	2.0840	2.0839	3.2264	3.2260	3.2264	3.2260	3.2264	3.2260
N2	2.5760		2.4831	2.4831	2.4831	1.4664	1.4664	1.4664	3.2264	3.2260	3.2264	3.2260	3.2264	3.2260	2.0840	2.0839	2.0840	2.0839	2.0840	2.0839
C3	1.4664	2.4831		2.3822	2.3822	1.5589	2.8467	2.8471	1.0931	1.0931	3.3276	2.6217	2.6220	3.3275	2.2058	2.2058	3.8397	3.2468	3.2477	3.8397
C4	1.4664	2.4831	2.3822		2.3822	2.8467	2.8471	1.5589	2.6220	3.3275	1.0931	1.0931	3.3276	2.6217	3.8397	3.2468	3.2477	3.8397	2.2058	2.2058
C5	1.4664	2.4831	2.3822	2.3822		2.8471	1.5589	2.8467	3.3276	2.6217	2.6220	3.3275	1.0931	1.0931	3.2477	3.8397	2.2058	2.2058	3.8397	3.2468
C6	2.4831	1.4664	1.5589	2.8467	2.8471		2.3822	2.3822	2.2058	2.2058	3.8397	3.2468	3.2477	3.8397	1.0931	1.0931	3.3276	2.6217	2.6220	3.3275
C7	2.4831	1.4664	2.8467	2.8471	1.5589	2.3822		2.3822	3.8397	3.2468	3.2477	3.8397	2.2058	2.2058	2.6220	3.3275	1.0931	1.0931	3.3276	2.6217
C8	2.4831	1.4664	2.8471	1.5589	2.8467	2.3822	2.3822		3.2477	3.8397	2.2058	2.2058	3.8397	3.2468	3.3276	2.6217	2.6220	3.3275	1.0931	1.0931
H9	2.0840	3.2264	1.0931	2.6220	3.3276	2.2058	3.8397	3.2477		1.7625	3.6045	2.3840	3.6045	4.1465	2.9411	2.3547	4.7686	4.3049	3.3517	4.3058
H10	2.0839	3.2260	1.0931	3.3275	2.6217	2.2058	3.2468	3.8397	1.7625		4.1465	3.6044	2.3840	3.6044	2.3547	2.9414	4.3049	3.3499	4.3058	4.7682
H11	2.0840	3.2264	3.3276	1.0931	2.6220	3.8397	3.2477	2.2058	3.6045	4.1465		1.7625	3.6045	2.3840	4.7686	4.3049	3.3517	4.3058	2.9411	2.3547
H12	2.0839	3.2260	2.6217	1.0931	3.3275	3.2468	3.8397	2.2058	2.3840	3.6044	1.7625		4.1465	3.6044	4.3049	3.3499	4.3058	4.7682	2.3547	2.9414
H13	2.0840	3.2264	2.6220	3.3276	1.0931	3.2477	2.2058	3.8397	3.6045	2.3840	3.6045	4.1465		1.7625	3.3517	4.3058	2.9411	2.3547	4.7686	4.3049
H14	2.0839	3.2260	3.3275	2.6217	1.0931	3.8397	2.2058	3.2468	4.1465	3.6044	2.3840	3.6044	1.7625		4.3058	4.7682	2.3547	2.9414	4.3049	3.3499
H15	3.2264	2.0840	2.2058	3.8397	3.2477	1.0931	2.6220	3.3276	2.9411	2.3547	4.7686	4.3049	3.3517	4.3058		1.7625	3.6045	2.3840	3.6045	4.1465
H16	3.2260	2.0839	2.2058	3.2468	3.8397	1.0931	3.3275	2.6217	2.3547	2.9414	4.3049	3.3499	4.3058	4.7682	1.7625		4.1465	3.6044	2.3840	3.6044
H17	3.2264	2.0840	3.8397	3.2477	2.2058	3.3276	1.0931	2.6220	4.7686	4.3049	3.3517	4.3058	2.9411	2.3547	3.6045	4.1465		1.7625	3.6045	2.3840
H18	3.2260	2.0839	3.2468	3.8397	2.2058	2.6217	1.0931	3.3275	4.3049	3.3499	4.3058	4.7682	2.3547	2.9414	2.3840	3.6044	1.7625		4.1465	3.6044
H19	3.2264	2.0840	3.2477	2.2058	3.8397	2.6220	3.3276	1.0931	3.3517	4.3058	2.9411	2.3547	4.7686	4.3049	3.6045	2.3840	3.6045	4.1465		1.7625
H20	3.2260	2.0839	3.8397	2.2058	3.2468	3.3275	2.6217	1.0931	4.3058	4.7682	2.3547	2.9414	4.3049	3.3499	4.1465	3.6044	2.3840	3.6044	1.7625

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.292	N1	C3	H9	108.135
N1	C3	H10	108.132	N1	C4	C8	110.292
N1	C4	H11	108.135	N1	C4	H12	108.132
N1	C5	C7	110.292	N1	C5	H13	108.135
N1	C5	H14	108.132	N2	C6	C3	110.292
N2	C6	H15	108.135	N2	C6	H16	108.132
N2	C7	C5	110.292	N2	C7	H17	108.135
N2	C7	H18	108.132	N2	C8	C4	110.292
N2	C8	H19	108.135	N2	C8	H20	108.132
C3	N1	C4	108.638	C3	N1	C5	108.638
C3	C6	H15	111.347	C3	C6	H16	111.346
C4	N1	C5	108.638	C4	C8	H19	111.347
C4	C8	H20	111.346	C5	C6	H15	101.558
C5	C6	H16	150.978	C6	N2	C7	108.638
C6	N2	C8	108.638	C6	C3	H9	111.347
C6	C3	H10	111.346	C7	N2	C8	108.638
C7	C5	H13	111.347	C7	C5	H14	111.346
C8	C4	H11	111.347	C8	C4	H12	111.346
H9	C3	H10	107.452	H11	C4	H12	107.452
H13	C5	H14	107.452	H15	C6	H16	107.452
H17	C7	H18	107.452	H19	C8	H20	107.452