CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	D3H	¹A₁^'
1	2	yes	D3	¹A₁

Conformer 1 (D3H)

Jump to S1C2

Energy calculated at B1B95/cc-pVTZ

	hartrees
Energy at 0K	-345.267560
Energy at 298.15K	-345.284572
Nuclear repulsion energy	428.236304

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 B1B95/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3060	2928	0.00
2	A₁'	1493	1429	0.00
3	A₁'	1359	1301	0.00
4	A₁'	992	950	0.00
5	A₁'	840	804	0.00
6	A₁'	616	590	0.00
7	A₁"	3083	2951	0.00
8	A₁"	1266	1212	0.00
9	A₁"	1019	975	0.00
10	A₁"	31	29	0.00
11	A₂'	3105	2972	0.00
12	A₂'	1197	1146	0.00
13	A₂'	803	768	0.00
14	A₂"	3046	2916	113.56
15	A₂"	1485	1421	7.62
16	A₂"	1385	1326	3.51
17	A₂"	1002	959	22.14
18	A₂"	791	757	66.06
19	E'	3111	2977	90.39
19	E'	3111	2977	90.44
20	E'	3054	2923	121.98
20	E'	3054	2923	121.72
21	E'	1488	1424	10.67
21	E'	1488	1424	10.73
22	E'	1362	1304	14.41
22	E'	1362	1304	14.42
23	E'	1325	1269	0.34
23	E'	1325	1269	0.34
24	E'	1114	1067	42.76
24	E'	1114	1067	42.79
25	E'	922	883	4.27
25	E'	922	882	4.28
26	E'	822	787	3.45
26	E'	822	787	3.44
27	E'	403	386	0.00
27	E'	403	386	0.00
28	E"	3085	2952	0.00
28	E"	3085	2952	0.00
29	E"	3045	2914	0.00
29	E"	3045	2914	0.00
30	E"	1475	1412	0.00
30	E"	1475	1412	0.00
31	E"	1354	1296	0.00
31	E"	1354	1296	0.00
32	E"	1327	1270	0.00
32	E"	1327	1270	0.00
33	E"	1210	1158	0.00
33	E"	1210	1158	0.00
34	E"	1064	1018	0.00
34	E"	1064	1018	0.00
35	E"	579	554	0.00
35	E"	579	554	0.00
36	E"	315	301	0.00
36	E"	315	301	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40340.3 cm^-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 38609.7 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 B1B95/cc-pVTZ

A	B	C
0.09026	0.08499	0.08499

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

Geometric Data calculated at B1B95/cc-pVTZ

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.270
N2	0.000	0.000	-1.270
C3	0.000	1.369	0.774
C4	1.185	-0.684	0.774
C5	-1.185	-0.684	0.774
C6	0.000	1.369	-0.774
C7	-1.185	-0.684	-0.774
C8	1.185	-0.684	-0.774
H9	0.879	1.875	1.173
H10	-0.879	1.875	1.173
H11	1.185	-1.698	1.173
H12	2.063	-0.177	1.173
H13	-2.063	-0.177	1.173
H14	-1.185	-1.698	1.173
H15	-0.879	1.875	-1.173
H16	0.879	1.875	-1.173
H17	-1.185	-1.698	-1.173
H18	-2.063	-0.177	-1.173
H19	2.063	-0.177	-1.173
H20	1.185	-1.698	-1.173

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		2.5397	1.4558	1.4558	1.4558	2.4600	2.4600	2.4600	2.0731	2.0731	2.0731	2.0731	2.0731	2.0731	3.2028	3.2028	3.2028	3.2028	3.2028	3.2028
N2	2.5397		2.4600	2.4600	2.4600	1.4558	1.4558	1.4558	3.2028	3.2028	3.2028	3.2028	3.2028	3.2028	2.0731	2.0731	2.0731	2.0731	2.0731	2.0731
C3	1.4558	2.4600		2.3709	2.3709	1.5483	2.8316	2.8316	1.0898	1.0898	3.3123	2.6087	2.6087	3.3123	2.1957	2.1957	3.8216	3.2309	3.2309	3.8216
C4	1.4558	2.4600	2.3709		2.3709	2.8316	2.8316	1.5483	2.6087	3.3123	1.0898	1.0898	3.3123	2.6087	3.8216	3.2309	3.2309	3.8216	2.1957	2.1957
C5	1.4558	2.4600	2.3709	2.3709		2.8316	1.5483	2.8316	3.3123	2.6087	2.6087	3.3123	1.0898	1.0898	3.2309	3.8216	2.1957	2.1957	3.8216	3.2309
C6	2.4600	1.4558	1.5483	2.8316	2.8316		2.3709	2.3709	2.1957	2.1957	3.8216	3.2309	3.2309	3.8216	1.0898	1.0898	3.3123	2.6087	2.6087	3.3123
C7	2.4600	1.4558	2.8316	2.8316	1.5483	2.3709		2.3709	3.8216	3.2309	3.2309	3.8216	2.1957	2.1957	2.6087	3.3123	1.0898	1.0898	3.3123	2.6087
C8	2.4600	1.4558	2.8316	1.5483	2.8316	2.3709	2.3709		3.2309	3.8216	2.1957	2.1957	3.8216	3.2309	3.3123	2.6087	2.6087	3.3123	1.0898	1.0898
H9	2.0731	3.2028	1.0898	2.6087	3.3123	2.1957	3.8216	3.2309		1.7572	3.5868	2.3693	3.5868	4.1265	2.9318	2.3468	4.7472	4.2863	3.3348	4.2863
H10	2.0731	3.2028	1.0898	3.3123	2.6087	2.1957	3.2309	3.8216	1.7572		4.1265	3.5868	2.3693	3.5868	2.3468	2.9318	4.2863	3.3348	4.2863	4.7472
H11	2.0731	3.2028	3.3123	1.0898	2.6087	3.8216	3.2309	2.1957	3.5868	4.1265		1.7572	3.5868	2.3693	4.7472	4.2863	3.3348	4.2863	2.9318	2.3468
H12	2.0731	3.2028	2.6087	1.0898	3.3123	3.2309	3.8216	2.1957	2.3693	3.5868	1.7572		4.1265	3.5868	4.2863	3.3348	4.2863	4.7472	2.3468	2.9318
H13	2.0731	3.2028	2.6087	3.3123	1.0898	3.2309	2.1957	3.8216	3.5868	2.3693	3.5868	4.1265		1.7572	3.3348	4.2863	2.9318	2.3468	4.7472	4.2863
H14	2.0731	3.2028	3.3123	2.6087	1.0898	3.8216	2.1957	3.2309	4.1265	3.5868	2.3693	3.5868	1.7572		4.2863	4.7472	2.3468	2.9318	4.2863	3.3348
H15	3.2028	2.0731	2.1957	3.8216	3.2309	1.0898	2.6087	3.3123	2.9318	2.3468	4.7472	4.2863	3.3348	4.2863		1.7572	3.5868	2.3693	3.5868	4.1265
H16	3.2028	2.0731	2.1957	3.2309	3.8216	1.0898	3.3123	2.6087	2.3468	2.9318	4.2863	3.3348	4.2863	4.7472	1.7572		4.1265	3.5868	2.3693	3.5868
H17	3.2028	2.0731	3.8216	3.2309	2.1957	3.3123	1.0898	2.6087	4.7472	4.2863	3.3348	4.2863	2.9318	2.3468	3.5868	4.1265		1.7572	3.5868	2.3693
H18	3.2028	2.0731	3.2309	3.8216	2.1957	2.6087	1.0898	3.3123	4.2863	3.3348	4.2863	4.7472	2.3468	2.9318	2.3693	3.5868	1.7572		4.1265	3.5868
H19	3.2028	2.0731	3.2309	2.1957	3.8216	2.6087	3.3123	1.0898	3.3348	4.2863	2.9318	2.3468	4.7472	4.2863	3.5868	2.3693	3.5868	4.1265		1.7572
H20	3.2028	2.0731	3.8216	2.1957	3.2309	3.3123	2.6087	1.0898	4.2863	4.7472	2.3468	2.9318	4.2863	3.3348	4.1265	3.5868	2.3693	3.5868	1.7572

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.908	N1	C3	H9	108.186
N1	C3	H10	108.186	N1	C4	C8	109.908
N1	C4	H11	108.186	N1	C4	H12	108.186
N1	C5	C7	109.908	N1	C5	H13	108.186
N1	C5	H14	108.186	N2	C6	C3	109.908
N2	C6	H15	108.186	N2	C6	H16	108.186
N2	C7	C5	109.908	N2	C7	H17	108.186
N2	C7	H18	108.186	N2	C8	C4	109.908
N2	C8	H19	108.186	N2	C8	H20	108.186
C3	N1	C4	109.031	C3	N1	C5	109.031
C3	C6	H15	111.491	C3	C6	H16	111.491
C4	N1	C5	109.031	C4	C8	H19	111.491
C4	C8	H20	111.491	C5	C6	H15	101.520
C5	C6	H16	151.010	C6	N2	C7	109.031
C6	N2	C8	109.031	C6	C3	H9	111.491
C6	C3	H10	111.491	C7	N2	C8	109.031
C7	C5	H13	111.491	C7	C5	H14	111.491
C8	C4	H11	111.491	C8	C4	H12	111.491
H9	C3	H10	107.447	H11	C4	H12	107.447
H13	C5	H14	107.447	H15	C6	H16	107.447
H17	C7	H18	107.447	H19	C8	H20	107.447

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.147
2	N	-0.147
3	C	-0.168
4	C	-0.168
5	C	-0.168
6	C	-0.168
7	C	-0.168
8	C	-0.168
9	H	0.109
10	H	0.109
11	H	0.109
12	H	0.109
13	H	0.109
14	H	0.109
15	H	0.109
16	H	0.109
17	H	0.109
18	H	0.109
19	H	0.109
20	H	0.109

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	-46.936	0.000	0.000
y	0.000	-46.936	0.000
z	0.000	0.000	-57.154

Traceless
	x	y	z
x	5.109	0.000	0.000
y	0.000	5.109	0.000
z	0.000	0.000	-10.219

Polar
3z²-r²	-20.437
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	12.012	0.000	0.000
y	0.000	12.011	0.000
z	0.000	0.000	10.925

<r²> (average value of r²) Å²

<r²>	211.027
(<r²>)^1/2	14.527

Conformer 2 (D3)

Jump to S1C1

Energy calculated at B1B95/cc-pVTZ

	hartrees
Energy at 0K	-345.267567
Energy at 298.15K
HF Energy	-345.267567
Nuclear repulsion energy	428.283049

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 B1B95/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B1B95/cc-pVTZ

A	B	C
0.09026	0.08499	0.08499

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

Geometric Data calculated at B1B95/cc-pVTZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.270
N2	0.000	0.000	-1.270
C3	-0.029	1.368	0.773
C4	1.200	-0.659	0.773
C5	-1.170	-0.709	0.773
C6	0.029	1.368	-0.773
C7	-1.200	-0.659	-0.773
C8	1.170	-0.709	-0.773
H9	0.812	1.910	1.205
H10	-0.942	1.840	1.137
H11	1.248	-1.658	1.205
H12	2.064	-0.104	1.137
H13	-2.060	-0.251	1.205
H14	-1.122	-1.736	1.137
H15	-0.812	1.910	-1.205
H16	0.942	1.840	-1.137
H17	-1.248	-1.658	-1.205
H18	-2.064	-0.104	-1.137
H19	2.060	-0.251	-1.205
H20	1.122	-1.736	-1.137

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		2.5405	1.4561	1.4561	1.4561	2.4597	2.4597	2.4597	2.0763	2.0712	2.0763	2.0712	2.0763	2.0712	3.2304	3.1730	3.2304	3.1730	3.2304	3.1730
N2	2.5405		2.4597	2.4597	2.4597	1.4561	1.4561	1.4561	3.2304	3.1730	3.2304	3.1730	3.2304	3.1730	2.0763	2.0712	2.0763	2.0712	2.0763	2.0712
C3	1.4561	2.4597		2.3706	2.3706	1.5479	2.8058	2.8547	1.0898	1.0899	3.3133	2.5852	2.6333	3.3110	2.1959	2.1945	3.8160	3.1560	3.3021	3.8225
C4	1.4561	2.4597	2.3706		2.3706	2.8058	2.8547	1.5479	2.6333	3.3110	1.0898	1.0899	3.3133	2.5852	3.8160	3.1560	3.3021	3.8225	2.1959	2.1945
C5	1.4561	2.4597	2.3706	2.3706		2.8547	1.5479	2.8058	3.3133	2.5852	2.6333	3.3110	1.0898	1.0899	3.3021	3.8225	2.1959	2.1945	3.8160	3.1560
C6	2.4597	1.4561	1.5479	2.8058	2.8547		2.3706	2.3706	2.1959	2.1945	3.8160	3.1560	3.3021	3.8225	1.0898	1.0899	3.3133	2.5852	2.6333	3.3110
C7	2.4597	1.4561	2.8058	2.8547	1.5479	2.3706		2.3706	3.8160	3.1560	3.3021	3.8225	2.1959	2.1945	2.6333	3.3110	1.0898	1.0899	3.3133	2.5852
C8	2.4597	1.4561	2.8547	1.5479	2.8058	2.3706	2.3706		3.3021	3.8225	2.1959	2.1945	3.8160	3.1560	3.3133	2.5852	2.6333	3.3110	1.0898	1.0899
H9	2.0763	3.2304	1.0898	2.6333	3.3133	2.1959	3.8160	3.3021		1.7570	3.5945	2.3723	3.5945	4.1275	2.9071	2.3471	4.7735	4.2212	3.4696	4.3442
H10	2.0712	3.1730	1.0899	3.3110	2.5852	2.1945	3.1560	3.8225	1.7570		4.1275	3.5800	2.3723	3.5800	2.3471	2.9533	4.2212	3.1955	4.3442	4.7136
H11	2.0763	3.2304	3.3133	1.0898	2.6333	3.8160	3.3021	2.1959	3.5945	4.1275		1.7570	3.5945	2.3723	4.7735	4.2212	3.4696	4.3442	2.9071	2.3471
H12	2.0712	3.1730	2.5852	1.0899	3.3110	3.1560	3.8225	2.1945	2.3723	3.5800	1.7570		4.1275	3.5800	4.2212	3.1955	4.3442	4.7136	2.3471	2.9533
H13	2.0763	3.2304	2.6333	3.3133	1.0898	3.3021	2.1959	3.8160	3.5945	2.3723	3.5945	4.1275		1.7570	3.4696	4.3442	2.9071	2.3471	4.7735	4.2212
H14	2.0712	3.1730	3.3110	2.5852	1.0899	3.8225	2.1945	3.1560	4.1275	3.5800	2.3723	3.5800	1.7570		4.3442	4.7136	2.3471	2.9533	4.2212	3.1955
H15	3.2304	2.0763	2.1959	3.8160	3.3021	1.0898	2.6333	3.3133	2.9071	2.3471	4.7735	4.2212	3.4696	4.3442		1.7570	3.5945	2.3723	3.5945	4.1275
H16	3.1730	2.0712	2.1945	3.1560	3.8225	1.0899	3.3110	2.5852	2.3471	2.9533	4.2212	3.1955	4.3442	4.7136	1.7570		4.1275	3.5800	2.3723	3.5800
H17	3.2304	2.0763	3.8160	3.3021	2.1959	3.3133	1.0898	2.6333	4.7735	4.2212	3.4696	4.3442	2.9071	2.3471	3.5945	4.1275		1.7570	3.5945	2.3723
H18	3.1730	2.0712	3.1560	3.8225	2.1945	2.5852	1.0899	3.3110	4.2212	3.1955	4.3442	4.7136	2.3471	2.9533	2.3723	3.5800	1.7570		4.1275	3.5800
H19	3.2304	2.0763	3.3021	2.1959	3.8160	2.6333	3.3133	1.0898	3.4696	4.3442	2.9071	2.3471	4.7735	4.2212	3.5945	2.3723	3.5945	4.1275		1.7570
H20	3.1730	2.0712	3.8225	2.1945	3.1560	3.3110	2.5852	1.0899	4.3442	4.7136	2.3471	2.9533	4.2212	3.1955	4.1275	3.5800	2.3723	3.5800	1.7570

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.891	N1	C3	H9	108.427
N1	C3	H10	108.024	N1	C4	C8	109.890
N1	C4	H11	108.427	N1	C4	H12	108.024
N1	C5	C7	109.891	N1	C5	H13	108.427
N1	C5	H14	108.024	N2	C6	C3	109.891
N2	C6	H15	108.427	N2	C6	H16	108.024
N2	C7	C5	109.890	N2	C7	H17	108.427
N2	C7	H18	108.024	N2	C8	C4	109.891
N2	C8	H19	108.427	N2	C8	H20	108.024
C3	N1	C4	108.987	C3	N1	C5	108.987
C3	C6	H15	111.526	C3	C6	H16	111.413
C4	N1	C5	108.987	C4	C8	H19	111.526
C4	C8	H20	111.413	C5	C6	H15	104.583
C5	C6	H16	147.960	C6	N2	C7	108.987
C6	N2	C8	108.987	C6	C3	H9	111.526
C6	C3	H10	111.413	C7	N2	C8	108.987
C7	C5	H13	111.526	C7	C5	H14	111.413
C8	C4	H11	111.526	C8	C4	H12	111.413
H9	C3	H10	107.433	H11	C4	H12	107.433
H13	C5	H14	107.433	H15	C6	H16	107.433
H17	C7	H18	107.433	H19	C8	H20	107.433

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.148
2	N	-0.148
3	C	-0.169
4	C	-0.169
5	C	-0.169
6	C	-0.169
7	C	-0.169
8	C	-0.169
9	H	0.108
10	H	0.110
11	H	0.108
12	H	0.110
13	H	0.108
14	H	0.110
15	H	0.108
16	H	0.110
17	H	0.108
18	H	0.110
19	H	0.108
20	H	0.110

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	-46.926	0.000	0.000
y	0.000	-46.926	0.000
z	0.000	0.000	-57.169

Traceless
	x	y	z
x	5.122	0.000	0.000
y	0.000	5.122	0.000
z	0.000	0.000	-10.243

Polar
3z²-r²	-20.486
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	12.012	0.000	0.000
y	0.000	12.011	0.000
z	0.000	0.000	10.925

<r²> (average value of r²) Å²

<r²>	210.956
(<r²>)^1/2	14.524

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: B1B95/cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

	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: B1B95/cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)