CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/cc-pVDZ

	hartrees
Energy at 0K	-345.276163
Energy at 298.15K	-345.293372
Nuclear repulsion energy	425.849040

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 mPW1PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3064	2937	0.00
2	A₁'	1477	1415	0.00
3	A₁'	1359	1303	0.00
4	A₁'	997	956	0.00
5	A₁'	838	803	0.00
6	A₁'	609	583	0.00
7	A₁"	3094	2965	0.00
8	A₁"	1258	1205	0.00
9	A₁"	1018	976	0.00
10	A₁"	97	93	0.00
11	A₂'	3114	2984	0.00
12	A₂'	1192	1142	0.00
13	A₂'	799	766	0.00
14	A₂"	3050	2923	120.76
15	A₂"	1468	1406	7.47
16	A₂"	1378	1321	6.86
17	A₂"	1007	965	20.98
18	A₂"	793	760	66.08
19	E'	3120	2990	82.78
19	E'	3120	2990	82.77
20	E'	3058	2930	114.72
20	E'	3058	2930	114.77
21	E'	1468	1406	10.84
21	E'	1468	1406	10.85
22	E'	1360	1303	12.66
22	E'	1360	1303	12.65
23	E'	1325	1269	0.06
23	E'	1325	1269	0.06
24	E'	1119	1072	39.38
24	E'	1119	1072	39.38
25	E'	923	885	3.89
25	E'	923	885	3.89
26	E'	824	789	4.36
26	E'	824	789	4.36
27	E'	421	404	0.02
27	E'	421	404	0.02
28	E"	3096	2967	0.00
28	E"	3096	2967	0.00
29	E"	3049	2922	0.00
29	E"	3049	2922	0.00
30	E"	1455	1394	0.00
30	E"	1455	1394	0.00
31	E"	1352	1296	0.00
31	E"	1352	1296	0.00
32	E"	1318	1263	0.00
32	E"	1318	1263	0.00
33	E"	1207	1157	0.00
33	E"	1207	1157	0.00
34	E"	1066	1022	0.00
34	E"	1066	1022	0.00
35	E"	592	567	0.00
35	E"	592	567	0.00
36	E"	335	321	0.00
36	E"	335	321	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40392.1 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 38707.8 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 mPW1PW91/cc-pVDZ

A	B	C
0.08946	0.08406	0.08406

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

Geometric Data calculated at mPW1PW91/cc-pVDZ

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.280
N2	0.000	0.000	-1.280
C3	0.000	1.374	0.777
C4	1.190	-0.687	0.777
C5	-1.190	-0.687	0.777
C6	0.000	1.374	-0.777
C7	-1.190	-0.687	-0.777
C8	1.190	-0.687	-0.777
H9	0.886	1.887	1.183
H10	-0.886	1.887	1.183
H11	1.191	-1.710	1.183
H12	2.077	-0.176	1.183
H13	-2.077	-0.176	1.183
H14	-1.191	-1.710	1.183
H15	-0.886	1.887	-1.183
H16	0.886	1.887	-1.183
H17	-1.191	-1.710	-1.183
H18	-2.077	-0.176	-1.183
H19	2.077	-0.176	-1.183
H20	1.191	-1.710	-1.183

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		2.5602	1.4629	1.4629	1.4629	2.4740	2.4740	2.4740	2.0865	2.0865	2.0865	2.0865	2.0865	2.0865	3.2267	3.2267	3.2267	3.2267	3.2267	3.2267
N2	2.5602		2.4740	2.4740	2.4740	1.4629	1.4629	1.4629	3.2267	3.2267	3.2267	3.2267	3.2267	3.2267	2.0865	2.0865	2.0865	2.0865	2.0865	2.0865
C3	1.4629	2.4740		2.3796	2.3796	1.5548	2.8425	2.8425	1.1009	1.1009	3.3310	2.6232	2.6232	3.3310	2.2116	2.2116	3.8438	3.2497	3.2497	3.8438
C4	1.4629	2.4740	2.3796		2.3796	2.8425	2.8425	1.5548	2.6232	3.3310	1.1009	1.1009	3.3310	2.6232	3.8438	3.2497	3.2497	3.8438	2.2116	2.2116
C5	1.4629	2.4740	2.3796	2.3796		2.8425	1.5548	2.8425	3.3310	2.6232	2.6232	3.3310	1.1009	1.1009	3.2497	3.8438	2.2116	2.2116	3.8438	3.2497
C6	2.4740	1.4629	1.5548	2.8425	2.8425		2.3796	2.3796	2.2116	2.2116	3.8438	3.2497	3.2497	3.8438	1.1009	1.1009	3.3310	2.6232	2.6232	3.3310
C7	2.4740	1.4629	2.8425	2.8425	1.5548	2.3796		2.3796	3.8438	3.2497	3.2497	3.8438	2.2116	2.2116	2.6232	3.3310	1.1009	1.1009	3.3310	2.6232
C8	2.4740	1.4629	2.8425	1.5548	2.8425	2.3796	2.3796		3.2497	3.8438	2.2116	2.2116	3.8438	3.2497	3.3310	2.6232	2.6232	3.3310	1.1009	1.1009
H9	2.0865	3.2267	1.1009	2.6232	3.3310	2.2116	3.8438	3.2497		1.7711	3.6101	2.3825	3.6101	4.1536	2.9557	2.3663	4.7804	4.3165	3.3579	4.3165
H10	2.0865	3.2267	1.1009	3.3310	2.6232	2.2116	3.2497	3.8438	1.7711		4.1536	3.6101	2.3825	3.6101	2.3663	2.9557	4.3165	3.3579	4.3165	4.7804
H11	2.0865	3.2267	3.3310	1.1009	2.6232	3.8438	3.2497	2.2116	3.6101	4.1536		1.7711	3.6101	2.3825	4.7804	4.3165	3.3579	4.3165	2.9557	2.3663
H12	2.0865	3.2267	2.6232	1.1009	3.3310	3.2497	3.8438	2.2116	2.3825	3.6101	1.7711		4.1536	3.6101	4.3165	3.3579	4.3165	4.7804	2.3663	2.9557
H13	2.0865	3.2267	2.6232	3.3310	1.1009	3.2497	2.2116	3.8438	3.6101	2.3825	3.6101	4.1536		1.7711	3.3579	4.3165	2.9557	2.3663	4.7804	4.3165
H14	2.0865	3.2267	3.3310	2.6232	1.1009	3.8438	2.2116	3.2497	4.1536	3.6101	2.3825	3.6101	1.7711		4.3165	4.7804	2.3663	2.9557	4.3165	3.3579
H15	3.2267	2.0865	2.2116	3.8438	3.2497	1.1009	2.6232	3.3310	2.9557	2.3663	4.7804	4.3165	3.3579	4.3165		1.7711	3.6101	2.3825	3.6101	4.1536
H16	3.2267	2.0865	2.2116	3.2497	3.8438	1.1009	3.3310	2.6232	2.3663	2.9557	4.3165	3.3579	4.3165	4.7804	1.7711		4.1536	3.6101	2.3825	3.6101
H17	3.2267	2.0865	3.8438	3.2497	2.2116	3.3310	1.1009	2.6232	4.7804	4.3165	3.3579	4.3165	2.9557	2.3663	3.6101	4.1536		1.7711	3.6101	2.3825
H18	3.2267	2.0865	3.2497	3.8438	2.2116	2.6232	1.1009	3.3310	4.3165	3.3579	4.3165	4.7804	2.3663	2.9557	2.3825	3.6101	1.7711		4.1536	3.6101
H19	3.2267	2.0865	3.2497	2.2116	3.8438	2.6232	3.3310	1.1009	3.3579	4.3165	2.9557	2.3663	4.7804	4.3165	3.6101	2.3825	3.6101	4.1536		1.7711
H20	3.2267	2.0865	3.8438	2.2116	3.2497	3.3310	2.6232	1.1009	4.3165	4.7804	2.3663	2.9557	4.3165	3.3579	4.1536	3.6101	2.3825	3.6101	1.7711

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.097	N1	C3	H9	108.116
N1	C3	H10	108.116	N1	C4	C8	110.097
N1	C4	H11	108.116	N1	C4	H12	108.116
N1	C5	C7	110.097	N1	C5	H13	108.116
N1	C5	H14	108.116	N2	C6	C3	110.097
N2	C6	H15	108.116	N2	C6	H16	108.116
N2	C7	C5	110.097	N2	C7	H17	108.116
N2	C7	H18	108.116	N2	C8	C4	110.097
N2	C8	H19	108.116	N2	C8	H20	108.116
C3	N1	C4	108.838	C3	N1	C5	108.838
C3	C6	H15	111.626	C3	C6	H16	111.626
C4	N1	C5	108.838	C4	C8	H19	111.626
C4	C8	H20	111.626	C5	C6	H15	101.694
C5	C6	H16	151.174	C6	N2	C7	108.838
C6	N2	C8	108.838	C6	C3	H9	111.626
C6	C3	H10	111.626	C7	N2	C8	108.838
C7	C5	H13	111.626	C7	C5	H14	111.626
C8	C4	H11	111.626	C8	C4	H12	111.626
H9	C3	H10	107.106	H11	C4	H12	107.106
H13	C5	H14	107.106	H15	C6	H16	107.106
H17	C7	H18	107.106	H19	C8	H20	107.106

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	-0.298
2	N	-0.298
3	C	0.039
4	C	0.039
5	C	0.039
6	C	0.039
7	C	0.039
8	C	0.039
9	H	0.030
10	H	0.030
11	H	0.030
12	H	0.030
13	H	0.030
14	H	0.030
15	H	0.030
16	H	0.030
17	H	0.030
18	H	0.030
19	H	0.030
20	H	0.030

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	-46.837	0.000	0.000
y	0.000	-46.837	0.000
z	0.000	0.000	-56.823

Traceless
	x	y	z
x	4.993	0.000	0.000
y	0.000	4.993	0.000
z	0.000	0.000	-9.986

Polar
3z²-r²	-19.972
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	11.367	0.000	0.000
y	0.000	11.367	0.000
z	0.000	0.000	9.838

<r²> (average value of r²) Å²

<r²>	212.908
(<r²>)^1/2	14.591

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: mPW1PW91/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: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)