CCCBDB calculation results Page

using model chemistry: MP2=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 MP2=FULL/TZVP

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/TZVP
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at MP2=FULL/TZVP

	hartrees
Energy at 0K	-344.533575
Energy at 298.15K	-344.550855
HF Energy	-343.154393
Nuclear repulsion energy	426.900159

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 MP2=FULL/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3127	2979	0.00
2	A₁	3085	2939	0.00
3	A₁	1523	1451	0.00
4	A₁	1387	1321	0.00
5	A₁	1273	1213	0.00
6	A₁	1050	1001	0.00
7	A₁	994	947	0.00
8	A₁	833	794	0.00
9	A₁	610	581	0.00
10	A₁	133	127	0.00
11	A₂	3146	2998	2.62
12	A₂	3075	2930	81.22
13	A₂	1509	1438	7.20
14	A₂	1411	1344	2.52
15	A₂	1214	1157	0.01
16	A₂	1009	962	15.23
17	A₂	815	777	12.89
18	A₂	757	722	52.36
19	E	3152	3003	74.01
19	E	3152	3003	74.01
20	E	3128	2980	6.16
20	E	3128	2980	6.16
21	E	3082	2936	102.47
21	E	3082	2936	102.47
22	E	3075	2930	1.55
22	E	3075	2930	1.55
23	E	1513	1441	10.08
23	E	1513	1441	10.08
24	E	1499	1428	0.21
24	E	1499	1428	0.21
25	E	1377	1312	7.88
25	E	1377	1312	7.88
26	E	1371	1306	4.62
26	E	1371	1306	4.62
27	E	1358	1294	0.01
27	E	1358	1294	0.01
28	E	1331	1268	0.62
28	E	1331	1268	0.62
29	E	1219	1162	0.40
29	E	1219	1162	0.40
30	E	1110	1057	40.25
30	E	1110	1057	40.25
31	E	1069	1018	0.20
31	E	1069	1018	0.20
32	E	922	879	5.42
32	E	922	879	5.42
33	E	847	806	2.31
33	E	847	806	2.31
34	E	576	549	0.04
34	E	576	549	0.04
35	E	423	403	0.00
35	E	423	403	0.00
36	E	328	313	0.00
36	E	328	313	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40856.3 cm^-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 38923.8 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 MP2=FULL/TZVP

A	B	C
0.08979	0.08460	0.08460

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

Geometric Data calculated at MP2=FULL/TZVP

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	0.098	1.369	0.770
C4	1.136	-0.770	0.770
C5	-1.235	-0.599	0.770
C6	-0.098	1.369	-0.770
C7	-1.136	-0.770	-0.770
C8	1.235	-0.599	-0.770
H9	1.084	1.752	1.042
H10	-0.648	1.989	1.271
H11	0.975	-1.815	1.042
H12	2.046	-0.433	1.271
H13	-2.059	0.063	1.042
H14	-1.398	-1.555	1.271
H15	-1.084	1.752	-1.042
H16	0.648	1.989	-1.271
H17	-0.975	-1.815	-1.042
H18	-2.046	-0.433	-1.271
H19	2.059	0.063	-1.042
H20	1.398	-1.555	-1.271

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		2.5749	1.4669	1.4669	1.4669	2.4729	2.4729	2.4729	2.0748	2.0917	2.0748	2.0917	2.0748	2.0917	3.1096	3.3043	3.1096	3.3043	3.1096	3.3043
N2	2.5749		2.4729	2.4729	2.4729	1.4669	1.4669	1.4669	3.1096	3.3043	3.1096	3.3043	3.1096	3.3043	2.0748	2.0917	2.0748	2.0917	2.0748	2.0917
C3	1.4669	2.4729		2.3772	2.3772	1.5517	2.9099	2.7448	1.0920	1.0919	3.3135	2.7005	2.5367	3.3232	2.1969	2.2019	3.8171	3.4655	2.9716	3.7953
C4	1.4669	2.4729	2.3772		2.3772	2.9099	2.7448	1.5517	2.5367	3.3232	1.0920	1.0919	3.3135	2.7005	3.8171	3.4655	2.9716	3.7953	2.1969	2.2019
C5	1.4669	2.4729	2.3772	2.3772		2.7448	1.5517	2.9099	3.3135	2.7005	2.5367	3.3232	1.0920	1.0919	2.9716	3.7953	2.1969	2.2019	3.8171	3.4655
C6	2.4729	1.4669	1.5517	2.9099	2.7448		2.3772	2.3772	2.1969	2.2019	3.8171	3.4655	2.9716	3.7953	1.0920	1.0919	3.3135	2.7005	2.5367	3.3232
C7	2.4729	1.4669	2.9099	2.7448	1.5517	2.3772		2.3772	3.8171	3.4655	2.9716	3.7953	2.1969	2.2019	2.5367	3.3232	1.0920	1.0919	3.3135	2.7005
C8	2.4729	1.4669	2.7448	1.5517	2.9099	2.3772	2.3772		2.9716	3.7953	2.1969	2.2019	3.8171	3.4655	3.3135	2.7005	2.5367	3.3232	1.0920	1.0919
H9	2.0748	3.1096	1.0920	2.5367	3.3135	2.1969	3.8171	2.9716		1.7633	3.5684	2.3984	3.5684	4.1417	3.0072	2.3650	4.6155	4.4633	2.8535	4.0476
H10	2.0917	3.3043	1.0919	3.3232	2.7005	2.2019	3.4655	3.7953	1.7633		4.1417	3.6227	2.3984	3.6227	2.3650	2.8524	4.4633	3.7787	4.0476	4.8172
H11	2.0748	3.1096	3.3135	1.0920	2.5367	3.8171	2.9716	2.1969	3.5684	4.1417		1.7633	3.5684	2.3984	4.6155	4.4633	2.8535	4.0476	3.0072	2.3650
H12	2.0917	3.3043	2.7005	1.0919	3.3232	3.4655	3.7953	2.2019	2.3984	3.6227	1.7633		4.1417	3.6227	4.4633	3.7787	4.0476	4.8172	2.3650	2.8524
H13	2.0748	3.1096	2.5367	3.3135	1.0920	2.9716	2.1969	3.8171	3.5684	2.3984	3.5684	4.1417		1.7633	2.8535	4.0476	3.0072	2.3650	4.6155	4.4633
H14	2.0917	3.3043	3.3232	2.7005	1.0919	3.7953	2.2019	3.4655	4.1417	3.6227	2.3984	3.6227	1.7633		4.0476	4.8172	2.3650	2.8524	4.4633	3.7787
H15	3.1096	2.0748	2.1969	3.8171	2.9716	1.0920	2.5367	3.3135	3.0072	2.3650	4.6155	4.4633	2.8535	4.0476		1.7633	3.5684	2.3984	3.5684	4.1417
H16	3.3043	2.0917	2.2019	3.4655	3.7953	1.0919	3.3232	2.7005	2.3650	2.8524	4.4633	3.7787	4.0476	4.8172	1.7633		4.1417	3.6227	2.3984	3.6227
H17	3.1096	2.0748	3.8171	2.9716	2.1969	3.3135	1.0920	2.5367	4.6155	4.4633	2.8535	4.0476	3.0072	2.3650	3.5684	4.1417		1.7633	3.5684	2.3984
H18	3.3043	2.0917	3.4655	3.7953	2.2019	2.7005	1.0919	3.3232	4.4633	3.7787	4.0476	4.8172	2.3650	2.8524	2.3984	3.6227	1.7633		4.1417	3.6227
H19	3.1096	2.0748	2.9716	2.1969	3.8171	2.5367	3.3135	1.0920	2.8535	4.0476	3.0072	2.3650	4.6155	4.4633	3.5684	2.3984	3.5684	4.1417		1.7633
H20	3.3043	2.0917	3.7953	2.2019	3.4655	3.3232	2.7005	1.0919	4.0476	4.8172	2.3650	2.8524	4.4633	3.7787	4.1417	3.6227	2.3984	3.6227	1.7633

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.978	N1	C3	H9	107.446
N1	C3	H10	108.775	N1	C4	C8	109.978
N1	C4	H11	107.446	N1	C4	H12	108.775
N1	C5	C7	109.978	N1	C5	H13	107.446
N1	C5	H14	108.775	N2	C6	C3	109.978
N2	C6	H15	107.446	N2	C6	H16	108.775
N2	C7	C5	109.978	N2	C7	H17	107.446
N2	C7	H18	108.775	N2	C8	C4	109.978
N2	C8	H19	107.446	N2	C8	H20	108.775
C3	N1	C4	108.243	C3	N1	C5	108.243
C3	C6	H15	111.205	C3	C6	H16	111.616
C4	N1	C5	108.243	C4	C8	H19	111.205
C4	C8	H20	111.616	C5	C6	H15	90.996
C5	C6	H16	161.317	C6	N2	C7	108.243
C6	N2	C8	108.243	C6	C3	H9	111.205
C6	C3	H10	111.616	C7	N2	C8	108.243
C7	C5	H13	111.205	C7	C5	H14	111.616
C8	C4	H11	111.205	C8	C4	H12	111.616
H9	C3	H10	107.684	H11	C4	H12	107.684
H13	C5	H14	107.684	H15	C6	H16	107.684
H17	C7	H18	107.684	H19	C8	H20	107.684