CCCBDB calculation results Page

using model chemistry: MP3=FULL/cc-pVDZ

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 MP3=FULL/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at MP3=FULL/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP3=FULL/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at MP3=FULL/cc-pVDZ

	hartrees
Energy at 0K	-344.335842
Energy at 298.15K	-344.352982
HF Energy	-343.072797
Nuclear repulsion energy	423.565312

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 MP3=FULL/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3132	2945	0.00
2	A₁	3105	2919	0.00
3	A₁	1514	1424	0.00
4	A₁	1387	1304	0.00
5	A₁	1274	1198	0.00
6	A₁	1027	965	0.00
7	A₁	1014	954	0.00
8	A₁	837	787	0.00
9	A₁	610	573	0.00
10	A₁	32	30	0.00
11	A₂	3152	2964	0.00
12	A₂	3090	2906	106.91
13	A₂	1500	1411	5.34
14	A₂	1401	1318	7.70
15	A₂	1205	1133	0.00
16	A₂	1013	952	23.91
17	A₂	806	758	0.00
18	A₂	798	750	63.89
19	E	3159	2970	81.38
19	E	3159	2970	81.38
20	E	3135	2948	0.00
20	E	3135	2948	0.00
21	E	3098	2913	101.93
21	E	3098	2913	101.93
22	E	3087	2903	0.00
22	E	3087	2903	0.00
23	E	1500	1410	7.81
23	E	1500	1410	7.81
24	E	1486	1397	0.00
24	E	1486	1397	0.00
25	E	1378	1296	13.09
25	E	1378	1296	13.09
26	E	1371	1289	0.00
26	E	1371	1289	0.00
27	E	1346	1266	0.20
27	E	1346	1266	0.20
28	E	1336	1256	0.00
28	E	1336	1256	0.00
29	E	1223	1150	0.00
29	E	1223	1150	0.00
30	E	1135	1068	35.43
30	E	1135	1068	35.43
31	E	1074	1010	0.00
31	E	1074	1010	0.00
32	E	930	875	6.31
32	E	930	875	6.31
33	E	837	787	2.92
33	E	837	787	2.92
34	E	595	560	0.00
34	E	595	560	0.00
35	E	428	402	0.02
35	E	428	402	0.02
36	E	329	309	0.00
36	E	329	309	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40893.0 cm^-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 38451.7 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 MP3=FULL/cc-pVDZ

A	B	C
0.08871	0.08301	0.08301

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

Geometric Data calculated at MP3=FULL/cc-pVDZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.297
N2	0.000	0.000	-1.297
C3	0.000	1.380	0.782
C4	1.195	-0.690	0.782
C5	-1.195	-0.690	0.782
C6	-0.000	1.380	-0.782
C7	-1.195	-0.690	-0.782
C8	1.195	-0.690	-0.782
H9	0.889	1.894	1.184
H10	-0.889	1.894	1.184
H11	1.196	-1.717	1.184
H12	2.085	-0.178	1.184
H13	-2.085	-0.177	1.184
H14	-1.196	-1.717	1.184
H15	-0.889	1.894	-1.184
H16	0.889	1.894	-1.184
H17	-1.196	-1.717	-1.184
H18	-2.085	-0.178	-1.184
H19	2.085	-0.177	-1.184
H20	1.196	-1.717	-1.184

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		2.5945	1.4730	1.4730	1.4730	2.4952	2.4952	2.4952	2.0953	2.0953	2.0953	2.0953	2.0953	2.0953	3.2453	3.2454	3.2453	3.2454	3.2453	3.2454
N2	2.5945		2.4952	2.4952	2.4952	1.4730	1.4730	1.4730	3.2453	3.2454	3.2453	3.2454	3.2453	3.2454	2.0953	2.0953	2.0953	2.0953	2.0953	2.0953
C3	1.4730	2.4952		2.3899	2.3899	1.5634	2.8559	2.8559	1.1026	1.1026	3.3437	2.6330	2.6330	3.3437	2.2174	2.2174	3.8576	3.2610	3.2609	3.8576
C4	1.4730	2.4952	2.3899		2.3899	2.8559	2.8559	1.5634	2.6330	3.3437	1.1026	1.1026	3.3437	2.6330	3.8576	3.2610	3.2610	3.8576	2.2174	2.2174
C5	1.4730	2.4952	2.3899	2.3899		2.8559	1.5634	2.8559	3.3437	2.6330	2.6330	3.3437	1.1026	1.1026	3.2610	3.8576	2.2174	2.2174	3.8576	3.2610
C6	2.4952	1.4730	1.5634	2.8559	2.8559		2.3899	2.3899	2.2174	2.2174	3.8576	3.2610	3.2609	3.8576	1.1026	1.1026	3.3437	2.6330	2.6330	3.3437
C7	2.4952	1.4730	2.8559	2.8559	1.5634	2.3899		2.3899	3.8576	3.2610	3.2610	3.8576	2.2174	2.2174	2.6330	3.3437	1.1026	1.1026	3.3437	2.6330
C8	2.4952	1.4730	2.8559	1.5634	2.8559	2.3899	2.3899		3.2610	3.8576	2.2174	2.2174	3.8576	3.2610	3.3437	2.6330	2.6330	3.3437	1.1026	1.1026
H9	2.0953	3.2453	1.1026	2.6330	3.3437	2.2174	3.8576	3.2610		1.7773	3.6239	2.3922	3.6239	4.1694	2.9602	2.3673	4.7946	4.3286	3.3655	4.3286
H10	2.0953	3.2454	1.1026	3.3437	2.6330	2.2174	3.2610	3.8576	1.7773		4.1694	3.6239	2.3922	3.6239	2.3673	2.9602	4.3286	3.3655	4.3286	4.7946
H11	2.0953	3.2453	3.3437	1.1026	2.6330	3.8576	3.2610	2.2174	3.6239	4.1694		1.7773	3.6239	2.3922	4.7946	4.3286	3.3655	4.3286	2.9602	2.3673
H12	2.0953	3.2454	2.6330	1.1026	3.3437	3.2610	3.8576	2.2174	2.3922	3.6239	1.7773		4.1694	3.6239	4.3286	3.3655	4.3286	4.7946	2.3673	2.9602
H13	2.0953	3.2453	2.6330	3.3437	1.1026	3.2609	2.2174	3.8576	3.6239	2.3922	3.6239	4.1694		1.7773	3.3655	4.3286	2.9602	2.3673	4.7946	4.3286
H14	2.0953	3.2454	3.3437	2.6330	1.1026	3.8576	2.2174	3.2610	4.1694	3.6239	2.3922	3.6239	1.7773		4.3286	4.7946	2.3673	2.9602	4.3286	3.3655
H15	3.2453	2.0953	2.2174	3.8576	3.2610	1.1026	2.6330	3.3437	2.9602	2.3673	4.7946	4.3286	3.3655	4.3286		1.7773	3.6239	2.3922	3.6239	4.1694
H16	3.2454	2.0953	2.2174	3.2610	3.8576	1.1026	3.3437	2.6330	2.3673	2.9602	4.3286	3.3655	4.3286	4.7946	1.7773		4.1694	3.6239	2.3922	3.6239
H17	3.2453	2.0953	3.8576	3.2610	2.2174	3.3437	1.1026	2.6330	4.7946	4.3286	3.3655	4.3286	2.9602	2.3673	3.6239	4.1694		1.7773	3.6239	2.3922
H18	3.2454	2.0953	3.2610	3.8576	2.2174	2.6330	1.1026	3.3437	4.3286	3.3655	4.3286	4.7946	2.3673	2.9602	2.3922	3.6239	1.7773		4.1694	3.6239
H19	3.2453	2.0953	3.2609	2.2174	3.8576	2.6330	3.3437	1.1026	3.3655	4.3286	2.9602	2.3673	4.7946	4.3286	3.6239	2.3922	3.6239	4.1694		1.7773
H20	3.2454	2.0953	3.8576	2.2174	3.2610	3.3437	2.6330	1.1026	4.3286	4.7946	2.3673	2.9602	4.3286	3.3655	4.1694	3.6239	2.3922	3.6239	1.7773

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.487	N1	C3	H9	108.022
N1	C3	H10	108.022	N1	C4	C8	110.487
N1	C4	H11	108.022	N1	C4	H12	108.022
N1	C5	C7	110.487	N1	C5	H13	108.022
N1	C5	H14	108.022	N2	C6	C3	110.487
N2	C6	H15	108.022	N2	C6	H16	108.022
N2	C7	C5	110.487	N2	C7	H17	108.022
N2	C7	H18	108.022	N2	C8	C4	110.487
N2	C8	H19	108.022	N2	C8	H20	108.022
C3	N1	C4	108.437	C3	N1	C5	108.437
C3	C6	H15	111.379	C3	C6	H16	111.380
C4	N1	C5	108.437	C4	C8	H19	111.379
C4	C8	H20	111.380	C5	C6	H15	101.560
C5	C6	H16	151.027	C6	N2	C7	108.437
C6	N2	C8	108.437	C6	C3	H9	111.379
C6	C3	H10	111.380	C7	N2	C8	108.437
C7	C5	H13	111.379	C7	C5	H14	111.380
C8	C4	H11	111.379	C8	C4	H12	111.380
H9	C3	H10	107.399	H11	C4	H12	107.399
H13	C5	H14	107.399	H15	C6	H16	107.399
H17	C7	H18	107.399	H19	C8	H20	107.399