CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3H	¹A₁^'

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-344.893614
Energy at 298.15K	-344.910592
Nuclear repulsion energy	422.394787

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	2962	2945	0.00
2	A₁'	1410	1402	0.00
3	A₁'	1296	1289	0.00
4	A₁'	947	942	0.00
5	A₁'	800	796	0.00
6	A₁'	586	583	0.00
7	A₁"	2994	2977	0.00
8	A₁"	1209	1202	0.00
9	A₁"	983	977	0.00
10	A₁"	116	116	0.00
11	A₂'	3014	2997	0.00
12	A₂'	1148	1142	0.00
13	A₂'	775	771	0.00
14	A₂"	2949	2932	131.53
15	A₂"	1406	1398	5.51
16	A₂"	1321	1314	8.04
17	A₂"	970	965	19.65
18	A₂"	750	745	58.34
19	E'	3018	3001	87.41
19	E'	3018	3001	87.41
20	E'	2956	2939	121.47
20	E'	2956	2939	121.51
21	E'	1406	1398	11.35
21	E'	1406	1398	11.36
22	E'	1302	1294	7.61
22	E'	1302	1294	7.60
23	E'	1269	1262	0.00
23	E'	1269	1262	0.00
24	E'	1058	1051	36.65
24	E'	1058	1051	36.65
25	E'	882	877	3.01
25	E'	882	877	3.01
26	E'	796	791	3.89
26	E'	796	791	3.89
27	E'	410	408	0.00
27	E'	410	408	0.00
28	E"	2995	2978	0.00
28	E"	2995	2978	0.00
29	E"	2949	2932	0.00
29	E"	2949	2932	0.00
30	E"	1396	1387	0.00
30	E"	1396	1387	0.00
31	E"	1292	1285	0.00
31	E"	1292	1285	0.00
32	E"	1267	1260	0.00
32	E"	1267	1260	0.00
33	E"	1155	1149	0.00
33	E"	1155	1149	0.00
34	E"	1018	1012	0.00
34	E"	1018	1012	0.00
35	E"	569	566	0.00
35	E"	569	566	0.00
36	E"	333	331	0.00
36	E"	333	331	0.00

Unscaled Zero Point Vibrational Energy (zpe) 38889.6 cm^-1
Scaled (by 0.9942) 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 PBEPBE/cc-pVDZ

A	B	C
0.08812	0.08268	0.08268

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.294
N2	0.000	0.000	-1.294
C3	0.000	1.384	0.783
C4	1.199	-0.692	0.783
C5	-1.199	-0.692	0.783
C6	0.000	1.384	-0.783
C7	-1.199	-0.692	-0.783
C8	1.199	-0.692	-0.783
H9	0.895	1.899	1.192
H10	-0.895	1.899	1.192
H11	1.197	-1.725	1.192
H12	2.092	-0.174	1.192
H13	-2.092	-0.174	1.192
H14	-1.197	-1.725	1.192
H15	-0.895	1.899	-1.192
H16	0.895	1.899	-1.192
H17	-1.197	-1.725	-1.192
H18	-2.092	-0.174	-1.192
H19	2.092	-0.174	-1.192
H20	1.197	-1.725	-1.192

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		2.5882	1.4758	1.4758	1.4758	2.4963	2.4963	2.4963	2.1018	2.1018	2.1018	2.1018	2.1018	2.1018	3.2542	3.2542	3.2542	3.2542	3.2542	3.2542
N2	2.5882		2.4963	2.4963	2.4963	1.4758	1.4758	1.4758	3.2542	3.2542	3.2542	3.2542	3.2542	3.2542	2.1018	2.1018	2.1018	2.1018	2.1018	2.1018
C3	1.4758	2.4963		2.3979	2.3979	1.5661	2.8641	2.8641	1.1106	1.1106	3.3566	2.6408	2.6408	3.3566	2.2290	2.2290	3.8732	3.2725	3.2725	3.8732
C4	1.4758	2.4963	2.3979		2.3979	2.8641	2.8641	1.5661	2.6408	3.3566	1.1106	1.1106	3.3566	2.6408	3.8732	3.2725	3.2725	3.8732	2.2290	2.2290
C5	1.4758	2.4963	2.3979	2.3979		2.8641	1.5661	2.8641	3.3566	2.6408	2.6408	3.3566	1.1106	1.1106	3.2725	3.8732	2.2290	2.2290	3.8732	3.2725
C6	2.4963	1.4758	1.5661	2.8641	2.8641		2.3979	2.3979	2.2290	2.2290	3.8732	3.2725	3.2725	3.8732	1.1106	1.1106	3.3566	2.6408	2.6408	3.3566
C7	2.4963	1.4758	2.8641	2.8641	1.5661	2.3979		2.3979	3.8732	3.2725	3.2725	3.8732	2.2290	2.2290	2.6408	3.3566	1.1106	1.1106	3.3566	2.6408
C8	2.4963	1.4758	2.8641	1.5661	2.8641	2.3979	2.3979		3.2725	3.8732	2.2290	2.2290	3.8732	3.2725	3.3566	2.6408	2.6408	3.3566	1.1106	1.1106
H9	2.1018	3.2542	1.1106	2.6408	3.3566	2.2290	3.8732	3.2725		1.7903	3.6361	2.3939	3.6361	4.1842	2.9820	2.3849	4.8161	4.3485	3.3791	4.3485
H10	2.1018	3.2542	1.1106	3.3566	2.6408	2.2290	3.2725	3.8732	1.7903		4.1842	3.6361	2.3939	3.6361	2.3849	2.9820	4.3485	3.3791	4.3485	4.8161
H11	2.1018	3.2542	3.3566	1.1106	2.6408	3.8732	3.2725	2.2290	3.6361	4.1842		1.7903	3.6361	2.3939	4.8161	4.3485	3.3791	4.3485	2.9820	2.3849
H12	2.1018	3.2542	2.6408	1.1106	3.3566	3.2725	3.8732	2.2290	2.3939	3.6361	1.7903		4.1842	3.6361	4.3485	3.3791	4.3485	4.8161	2.3849	2.9820
H13	2.1018	3.2542	2.6408	3.3566	1.1106	3.2725	2.2290	3.8732	3.6361	2.3939	3.6361	4.1842		1.7903	3.3791	4.3485	2.9820	2.3849	4.8161	4.3485
H14	2.1018	3.2542	3.3566	2.6408	1.1106	3.8732	2.2290	3.2725	4.1842	3.6361	2.3939	3.6361	1.7903		4.3485	4.8161	2.3849	2.9820	4.3485	3.3791
H15	3.2542	2.1018	2.2290	3.8732	3.2725	1.1106	2.6408	3.3566	2.9820	2.3849	4.8161	4.3485	3.3791	4.3485		1.7903	3.6361	2.3939	3.6361	4.1842
H16	3.2542	2.1018	2.2290	3.2725	3.8732	1.1106	3.3566	2.6408	2.3849	2.9820	4.3485	3.3791	4.3485	4.8161	1.7903		4.1842	3.6361	2.3939	3.6361
H17	3.2542	2.1018	3.8732	3.2725	2.2290	3.3566	1.1106	2.6408	4.8161	4.3485	3.3791	4.3485	2.9820	2.3849	3.6361	4.1842		1.7903	3.6361	2.3939
H18	3.2542	2.1018	3.2725	3.8732	2.2290	2.6408	1.1106	3.3566	4.3485	3.3791	4.3485	4.8161	2.3849	2.9820	2.3939	3.6361	1.7903		4.1842	3.6361
H19	3.2542	2.1018	3.2725	2.2290	3.8732	2.6408	3.3566	1.1106	3.3791	4.3485	2.9820	2.3849	4.8161	4.3485	3.6361	2.3939	3.6361	4.1842		1.7903
H20	3.2542	2.1018	3.8732	2.2290	3.2725	3.3566	2.6408	1.1106	4.3485	4.8161	2.3849	2.9820	4.3485	3.3791	4.1842	3.6361	2.3939	3.6361	1.7903

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.261	N1	C3	H9	107.874
N1	C3	H10	107.874	N1	C4	C8	110.261
N1	C4	H11	107.874	N1	C4	H12	107.874
N1	C5	C7	110.261	N1	C5	H13	107.874
N1	C5	H14	107.874	N2	C6	C3	110.261
N2	C6	H15	107.874	N2	C6	H16	107.874
N2	C7	C5	110.261	N2	C7	H17	107.874
N2	C7	H18	107.874	N2	C8	C4	110.261
N2	C8	H19	107.874	N2	C8	H20	107.874
C3	N1	C4	108.670	C3	N1	C5	108.670
C3	C6	H15	111.628	C3	C6	H16	111.628
C4	N1	C5	108.670	C4	C8	H19	111.628
C4	C8	H20	111.628	C5	C6	H15	101.539
C5	C6	H16	151.024	C6	N2	C7	108.670
C6	N2	C8	108.670	C6	C3	H9	111.628
C6	C3	H10	111.628	C7	N2	C8	108.670
C7	C5	H13	111.628	C7	C5	H14	111.628
C8	C4	H11	111.628	C8	C4	H12	111.628
H9	C3	H10	107.406	H11	C4	H12	107.406
H13	C5	H14	107.406	H15	C6	H16	107.406
H17	C7	H18	107.406	H19	C8	H20	107.406

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	-0.232
2	N	-0.232
3	C	0.048
4	C	0.048
5	C	0.048
6	C	0.048
7	C	0.048
8	C	0.048
9	H	0.015
10	H	0.015
11	H	0.015
12	H	0.015
13	H	0.015
14	H	0.015
15	H	0.015
16	H	0.015
17	H	0.015
18	H	0.015
19	H	0.015
20	H	0.015

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.618	0.000	0.000
y	0.000	-47.618	0.000
z	0.000	0.000	-56.988

Traceless
	x	y	z
x	4.685	0.000	0.000
y	0.000	4.685	0.000
z	0.000	0.000	-9.371

Polar
3z²-r²	-18.741
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.067	0.000	0.000
y	0.000	12.067	0.000
z	0.000	0.000	10.418

<r²> (average value of r²) Å²

<r²>	216.163
(<r²>)^1/2	14.702

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H12N2 (Triethylenediamine)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)