All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

Vibrational Frequencies calculated at CCD/6-31+G**

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

Geometric Data calculated at CCD/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/6-31+G**

	hartrees
Energy at 0K	-344.333986
Energy at 298.15K	-344.351216
HF Energy	-343.073276
Nuclear repulsion energy	425.017986

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/6-31+G**

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A1	3149	2968	0.00
2	A1	3119	2939	0.00
3	A1	1555	1466	0.00
4	A1	1409	1328	0.00
5	A1	1290	1215	0.00
6	A1	1044	984	0.00
7	A1	1014	956	0.00
8	A1	835	787	0.00
9	A1	614	579	0.00
10	A1	76	72	0.00
11	A2	3168	2986	0.93
12	A2	3107	2928	86.75
13	A2	1541	1452	4.90
14	A2	1423	1341	8.13
15	A2	1214	1144	0.00
16	A2	1015	956	18.26
17	A2	824	777	8.64
18	A2	787	741	61.33
19	E	3175	2992	85.89
19	E	3175	2992	85.89
20	E	3152	2970	2.76
20	E	3152	2970	2.76
21	E	3113	2933	110.54
21	E	3113	2933	110.54
22	E	3105	2925	1.01
22	E	3105	2925	1.01
23	E	1542	1453	6.48
23	E	1542	1453	6.48
24	E	1528	1440	0.23
24	E	1528	1440	0.23
25	E	1389	1309	0.00
25	E	1389	1309	0.00
26	E	1387	1307	12.57
26	E	1387	1307	12.57
27	E	1372	1293	3.02
27	E	1372	1293	3.02
28	E	1346	1268	0.36
28	E	1346	1268	0.36
29	E	1238	1167	0.19
29	E	1238	1167	0.19
30	E	1133	1068	35.95
30	E	1133	1068	35.95
31	E	1078	1015	0.04
31	E	1078	1015	0.04
32	E	935	881	7.44
32	E	935	881	7.44
33	E	852	802	2.73
33	E	852	802	2.73
34	E	591	557	0.02
34	E	591	557	0.02
35	E	429	404	0.04
35	E	429	404	0.04
36	E	329	310	0.00
36	E	329	310	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41284.8 cm^-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 38902.7 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/6-31+G**

A	B	C
0.08887	0.08372	0.08372

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

Geometric Data calculated at CCD/6-31+G**

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	0.062	1.379	0.776
C4	1.163	-0.743	0.776
C5	-1.225	-0.636	0.776
C6	-0.062	1.379	-0.776
C7	-1.163	-0.743	-0.776
C8	1.225	-0.636	-0.776
H9	1.012	1.810	1.100
H10	-0.737	1.958	1.244
H11	1.062	-1.782	1.100
H12	2.064	-0.341	1.244
H13	-2.074	-0.029	1.100
H14	-1.328	-1.617	1.244
H15	-1.012	1.810	-1.100
H16	0.737	1.958	-1.244
H17	-1.062	-1.782	-1.100
H18	-2.064	-0.341	-1.244
H19	2.074	-0.029	-1.100
H20	1.328	-1.617	-1.244

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		2.5781	1.4728	1.4728	1.4728	2.4835	2.4835	2.4835	2.0828	2.0927	2.0828	2.0927	2.0828	2.0927	3.1636	3.2853	3.1636	3.2853	3.1636	3.2853
N2	2.5781		2.4835	2.4835	2.4835	1.4728	1.4728	1.4728	3.1636	3.2853	3.1636	3.2853	3.1636	3.2853	2.0828	2.0927	2.0828	2.0927	2.0828	2.0927
C3	1.4728	2.4835		2.3909	2.3909	1.5561	2.9004	2.7959	1.0925	1.0923	3.3308	2.6806	2.5788	3.3358	2.2040	2.2065	3.8433	3.3999	3.0895	3.8282
C4	1.4728	2.4835	2.3909		2.3909	2.9004	2.7959	1.5561	2.5788	3.3358	1.0925	1.0923	3.3308	2.6806	3.8433	3.3999	3.0895	3.8282	2.2040	2.2065
C5	1.4728	2.4835	2.3909	2.3909		2.7959	1.5561	2.9004	3.3308	2.6806	2.5788	3.3358	1.0925	1.0923	3.0895	3.8282	2.2040	2.2065	3.8433	3.3999
C6	2.4835	1.4728	1.5561	2.9004	2.7959		2.3909	2.3909	2.2040	2.2065	3.8433	3.3999	3.0895	3.8282	1.0925	1.0923	3.3308	2.6806	2.5788	3.3358
C7	2.4835	1.4728	2.9004	2.7959	1.5561	2.3909		2.3909	3.8433	3.3999	3.0895	3.8282	2.2040	2.2065	2.5788	3.3358	1.0925	1.0923	3.3308	2.6806
C8	2.4835	1.4728	2.7959	1.5561	2.9004	2.3909	2.3909		3.0895	3.8282	2.2040	2.2065	3.8433	3.3999	3.3308	2.6806	2.5788	3.3358	1.0925	1.0923
H9	2.0828	3.1636	1.0925	2.5788	3.3308	2.2040	3.8433	3.0895		1.7610	3.5925	2.3993	3.5925	4.1524	2.9894	2.3645	4.6950	4.4257	3.0573	4.1641
H10	2.0927	3.2853	1.0923	3.3358	2.6806	2.2065	3.3999	3.8282	1.7610		4.1524	3.6238	2.3993	3.6238	2.3645	2.8914	4.4257	3.6386	4.1641	4.8200
H11	2.0828	3.1636	3.3308	1.0925	2.5788	3.8433	3.0895	2.2040	3.5925	4.1524		1.7610	3.5925	2.3993	4.6950	4.4257	3.0574	4.1641	2.9894	2.3645
H12	2.0927	3.2853	2.6806	1.0923	3.3358	3.3999	3.8282	2.2065	2.3993	3.6238	1.7610		4.1524	3.6238	4.4257	3.6386	4.1641	4.8200	2.3645	2.8914
H13	2.0828	3.1636	2.5788	3.3308	1.0925	3.0895	2.2040	3.8433	3.5925	2.3993	3.5925	4.1524		1.7610	3.0573	4.1641	2.9894	2.3645	4.6950	4.4257
H14	2.0927	3.2853	3.3358	2.6806	1.0923	3.8282	2.2065	3.3999	4.1524	3.6238	2.3993	3.6238	1.7610		4.1641	4.8200	2.3645	2.8914	4.4257	3.6386
H15	3.1636	2.0828	2.2040	3.8433	3.0895	1.0925	2.5788	3.3308	2.9894	2.3645	4.6950	4.4257	3.0573	4.1641		1.7610	3.5925	2.3993	3.5925	4.1524
H16	3.2853	2.0927	2.2065	3.3999	3.8282	1.0923	3.3358	2.6806	2.3645	2.8914	4.4257	3.6386	4.1641	4.8200	1.7610		4.1524	3.6238	2.3993	3.6238
H17	3.1636	2.0828	3.8433	3.0895	2.2040	3.3308	1.0925	2.5788	4.6950	4.4257	3.0574	4.1641	2.9894	2.3645	3.5925	4.1524		1.7610	3.5925	2.3993
H18	3.2853	2.0927	3.3999	3.8282	2.2065	2.6806	1.0923	3.3358	4.4257	3.6386	4.1641	4.8200	2.3645	2.8914	2.3993	3.6238	1.7610		4.1524	3.6238
H19	3.1636	2.0828	3.0895	2.2040	3.8433	2.5788	3.3308	1.0925	3.0573	4.1641	2.9894	2.3645	4.6950	4.4257	3.5925	2.3993	3.5925	4.1524		1.7610
H20	3.2853	2.0927	3.8282	2.2065	3.3999	3.3358	2.6806	1.0923	4.1641	4.8200	2.3645	2.8914	4.4257	3.6386	4.1524	3.6238	2.3993	3.6238	1.7610

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C3	C6	110.129		N1	C3	H9	107.639
N1	C3	H10	108.423		N1	C4	C8	110.129
N1	C4	H11	107.639		N1	C4	H12	108.423
N1	C5	C7	110.129		N1	C5	H13	107.639
N1	C5	H14	108.423		N2	C6	C3	110.129
N2	C6	H15	107.639		N2	C6	H16	108.423
N2	C7	C5	110.129		N2	C7	H17	107.639
N2	C7	H18	108.423		N2	C8	C4	110.129
N2	C8	H19	107.639		N2	C8	H20	108.423
C3	N1	C4	108.522		C3	N1	C5	108.522
C3	C6	H15	111.438		C3	C6	H16	111.645
C4	N1	C5	108.522		C4	C8	H19	111.438
C4	C8	H20	111.646		C5	C6	H15	95.019
C5	C6	H16	157.552		C6	N2	C7	108.522
C6	N2	C8	108.522		C6	C3	H9	111.438
C6	C3	H10	111.645		C7	N2	C8	108.522
C7	C5	H13	111.438		C7	C5	H14	111.646
C8	C4	H11	111.438		C8	C4	H12	111.646
H9	C3	H10	107.413		H11	C4	H12	107.413
H13	C5	H14	107.413		H15	C6	H16	107.413
H17	C7	H18	107.413		H19	C8	H20	107.413

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability