CCCBDB calculation results Page

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

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/6-31+G**

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at B2PLYP=FULL/6-31+G**

	hartrees
Energy at 0K	-344.983676
Energy at 298.15K	-345.000791
HF Energy	-344.577390
Nuclear repulsion energy	424.379954

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3111	2959	0.00
2	A₁	3082	2931	0.00
3	A₁	1523	1449	0.00
4	A₁	1376	1308	0.00
5	A₁	1275	1212	0.00
6	A₁	1033	982	0.00
7	A₁	981	933	0.00
8	A₁	815	775	0.00
9	A₁	607	578	0.00
10	A₁	61	58	0.00
11	A₂	3132	2978	0.00
12	A₂	3069	2919	104.48
13	A₂	1514	1440	6.58
14	A₂	1396	1328	7.72
15	A₂	1204	1145	0.00
16	A₂	999	950	18.90
17	A₂	818	778	0.00
18	A₂	771	733	72.78
19	E	3138	2984	95.29
19	E	3138	2984	95.34
20	E	3114	2961	0.01
20	E	3114	2961	0.01
21	E	3076	2925	127.93
21	E	3076	2925	127.86
22	E	3067	2917	0.00
22	E	3067	2917	0.00
23	E	1515	1440	9.54
23	E	1515	1440	9.55
24	E	1501	1428	0.00
24	E	1501	1428	0.00
25	E	1365	1298	11.96
25	E	1365	1298	11.96
26	E	1358	1291	0.00
26	E	1358	1291	0.00
27	E	1344	1278	0.07
27	E	1344	1278	0.07
28	E	1338	1272	0.00
28	E	1338	1272	0.00
29	E	1217	1158	0.00
29	E	1217	1158	0.00
30	E	1095	1042	41.26
30	E	1095	1042	41.26
31	E	1052	1001	0.00
31	E	1052	1001	0.00
32	E	908	864	5.43
32	E	908	864	5.43
33	E	839	797	3.78
33	E	839	797	3.78
34	E	588	559	0.00
34	E	588	559	0.00
35	E	426	405	0.00
35	E	426	405	0.00
36	E	333	317	0.00
36	E	333	317	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40656.3 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 38664.1 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/6-31+G**

A	B	C
0.08864	0.08337	0.08337

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

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

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.287
N2	0.000	0.000	-1.287
C3	-0.000	1.383	0.780
C4	1.198	-0.691	0.780
C5	-1.197	-0.692	0.780
C6	0.000	1.383	-0.780
C7	-1.198	-0.691	-0.780
C8	1.197	-0.692	-0.780
H9	0.882	1.889	1.182
H10	-0.883	1.888	1.182
H11	1.195	-1.708	1.182
H12	2.077	-0.180	1.182
H13	-2.077	-0.181	1.182
H14	-1.194	-1.709	1.182
H15	-0.882	1.889	-1.182
H16	0.883	1.888	-1.182
H17	-1.195	-1.708	-1.182
H18	-2.077	-0.180	-1.182
H19	2.077	-0.181	-1.182
H20	1.194	-1.709	-1.182

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		2.5739	1.4726	1.4726	1.4726	2.4869	2.4869	2.4869	2.0872	2.0871	2.0872	2.0871	2.0872	2.0871	3.2315	3.2311	3.2315	3.2311	3.2315	3.2311
N2	2.5739		2.4869	2.4869	2.4869	1.4726	1.4726	1.4726	3.2315	3.2311	3.2315	3.2311	3.2315	3.2311	2.0872	2.0871	2.0872	2.0871	2.0872	2.0871
C3	1.4726	2.4869		2.3948	2.3948	1.5604	2.8581	2.8585	1.0934	1.0935	3.3380	2.6298	2.6303	3.3380	2.2101	2.2101	3.8511	3.2561	3.2574	3.8511
C4	1.4726	2.4869	2.3948		2.3948	2.8581	2.8585	1.5604	2.6303	3.3380	1.0934	1.0935	3.3380	2.6298	3.8511	3.2561	3.2574	3.8511	2.2101	2.2101
C5	1.4726	2.4869	2.3948	2.3948		2.8585	1.5604	2.8581	3.3380	2.6298	2.6303	3.3380	1.0934	1.0935	3.2574	3.8511	2.2101	2.2101	3.8511	3.2561
C6	2.4869	1.4726	1.5604	2.8581	2.8585		2.3948	2.3948	2.2101	2.2101	3.8511	3.2561	3.2574	3.8511	1.0934	1.0935	3.3380	2.6298	2.6303	3.3380
C7	2.4869	1.4726	2.8581	2.8585	1.5604	2.3948		2.3948	3.8511	3.2561	3.2574	3.8511	2.2101	2.2101	2.6303	3.3380	1.0934	1.0935	3.3380	2.6298
C8	2.4869	1.4726	2.8585	1.5604	2.8581	2.3948	2.3948		3.2574	3.8511	2.2101	2.2101	3.8511	3.2561	3.3380	2.6298	2.6303	3.3380	1.0934	1.0935
H9	2.0872	3.2315	1.0934	2.6303	3.3380	2.2101	3.8511	3.2574		1.7642	3.6106	2.3892	3.6106	4.1534	2.9495	2.3641	4.7793	4.3151	3.3623	4.3162
H10	2.0871	3.2311	1.0935	3.3380	2.6298	2.2101	3.2561	3.8511	1.7642		4.1534	3.6104	2.3892	3.6104	2.3641	2.9500	4.3151	3.3600	4.3162	4.7788
H11	2.0872	3.2315	3.3380	1.0934	2.6303	3.8511	3.2574	2.2101	3.6106	4.1534		1.7642	3.6106	2.3892	4.7793	4.3151	3.3623	4.3162	2.9495	2.3641
H12	2.0871	3.2311	2.6298	1.0935	3.3380	3.2561	3.8511	2.2101	2.3892	3.6104	1.7642		4.1534	3.6104	4.3151	3.3600	4.3162	4.7788	2.3641	2.9500
H13	2.0872	3.2315	2.6303	3.3380	1.0934	3.2574	2.2101	3.8511	3.6106	2.3892	3.6106	4.1534		1.7642	3.3623	4.3162	2.9495	2.3641	4.7793	4.3151
H14	2.0871	3.2311	3.3380	2.6298	1.0935	3.8511	2.2101	3.2561	4.1534	3.6104	2.3892	3.6104	1.7642		4.3162	4.7788	2.3641	2.9500	4.3151	3.3600
H15	3.2315	2.0872	2.2101	3.8511	3.2574	1.0934	2.6303	3.3380	2.9495	2.3641	4.7793	4.3151	3.3623	4.3162		1.7642	3.6106	2.3892	3.6106	4.1534
H16	3.2311	2.0871	2.2101	3.2561	3.8511	1.0935	3.3380	2.6298	2.3641	2.9500	4.3151	3.3600	4.3162	4.7788	1.7642		4.1534	3.6104	2.3892	3.6104
H17	3.2315	2.0872	3.8511	3.2574	2.2101	3.3380	1.0934	2.6303	4.7793	4.3151	3.3623	4.3162	2.9495	2.3641	3.6106	4.1534		1.7642	3.6106	2.3892
H18	3.2311	2.0871	3.2561	3.8511	2.2101	2.6298	1.0935	3.3380	4.3151	3.3600	4.3162	4.7788	2.3641	2.9500	2.3892	3.6104	1.7642		4.1534	3.6104
H19	3.2315	2.0872	3.2574	2.2101	3.8511	2.6303	3.3380	1.0934	3.3623	4.3162	2.9495	2.3641	4.7793	4.3151	3.6106	2.3892	3.6106	4.1534		1.7642
H20	3.2311	2.0871	3.8511	2.2101	3.2561	3.3380	2.6298	1.0935	4.3162	4.7788	2.3641	2.9500	4.3151	3.3600	4.1534	3.6104	2.3892	3.6104	1.7642

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.128	N1	C3	H9	107.949
N1	C3	H10	107.940	N1	C4	C8	110.128
N1	C4	H11	107.949	N1	C4	H12	107.940
N1	C5	C7	110.128	N1	C5	H13	107.949
N1	C5	H14	107.940	N2	C6	C3	110.128
N2	C6	H15	107.949	N2	C6	H16	107.940
N2	C7	C5	110.128	N2	C7	H17	107.949
N2	C7	H18	107.940	N2	C8	C4	110.128
N2	C8	H19	107.949	N2	C8	H20	107.940
C3	N1	C4	108.806	C3	N1	C5	108.806
C3	C6	H15	111.560	C3	C6	H16	111.560
C4	N1	C5	108.806	C4	C8	H19	111.560
C4	C8	H20	111.560	C5	C6	H15	101.476
C5	C6	H16	150.943	C6	N2	C7	108.806
C6	N2	C8	108.806	C6	C3	H9	111.560
C6	C3	H10	111.560	C7	N2	C8	108.806
C7	C5	H13	111.560	C7	C5	H14	111.560
C8	C4	H11	111.560	C8	C4	H12	111.560
H9	C3	H10	107.549	H11	C4	H12	107.549
H13	C5	H14	107.549	H15	C6	H16	107.549
H17	C7	H18	107.549	H19	C8	H20	107.549