CCCBDB calculation results Page

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

Conformer 1 (D3H)

Jump to S1C2

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-343.272187
Energy at 298.15K	-343.289219
Nuclear repulsion energy	422.583614

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3093	2959	0.00
2	A₁'	1534	1468	0.00
3	A₁'	1358	1300	0.00
4	A₁'	954	913	0.00
5	A₁'	811	775	0.00
6	A₁'	586	561	0.00
7	A₁"	3124	2988	0.00
8	A₁"	1301	1245	0.00
9	A₁"	1015	971	0.00
10	A₁"	83	79	0.00
11	A₂'	3147	3010	0.00
12	A₂'	1229	1176	0.00
13	A₂'	805	770	0.00
14	A₂"	3079	2945	104.63
15	A₂"	1525	1459	11.43
16	A₂"	1400	1339	0.45
17	A₂"	993	950	18.57
18	A₂"	716	685	70.57
19	E'	3154	3017	59.49
19	E'	3154	3017	59.41
20	E'	3087	2953	82.63
20	E'	3087	2953	82.40
21	E'	1527	1461	18.25
21	E'	1527	1461	18.19
22	E'	1376	1317	6.35
22	E'	1376	1317	6.34
23	E'	1343	1285	5.14
23	E'	1343	1285	5.14
24	E'	1090	1043	27.78
24	E'	1090	1043	27.75
25	E'	903	863	3.09
25	E'	903	863	3.09
26	E'	831	795	7.01
26	E'	831	795	7.02
27	E'	405	388	0.04
27	E'	405	388	0.04
28	E"	3126	2991	0.00
28	E"	3126	2991	0.00
29	E"	3078	2944	0.00
29	E"	3078	2944	0.00
30	E"	1515	1450	0.00
30	E"	1515	1450	0.00
31	E"	1370	1310	0.00
31	E"	1370	1310	0.00
32	E"	1362	1303	0.00
32	E"	1362	1303	0.00
33	E"	1212	1159	0.00
33	E"	1212	1159	0.00
34	E"	1046	1000	0.00
34	E"	1045	1000	0.00
35	E"	574	549	0.00
35	E"	574	549	0.00
36	E"	322	308	0.00
36	E"	322	308	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40695.0 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 38932.9 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 B1B95/3-21G

A	B	C
0.08728	0.08284	0.08284

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

Geometric Data calculated at B1B95/3-21G

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.284
N2	0.000	0.000	-1.284
C3	0.000	1.396	0.781
C4	1.209	-0.698	0.781
C5	-1.209	-0.698	0.781
C6	0.000	1.396	-0.781
C7	-1.209	-0.698	-0.781
C8	1.209	-0.698	-0.781
H9	0.888	1.892	1.181
H10	-0.888	1.892	1.181
H11	1.195	-1.715	1.181
H12	2.083	-0.177	1.181
H13	-2.083	-0.177	1.181
H14	-1.195	-1.715	1.181
H15	-0.888	1.892	-1.181
H16	0.888	1.892	-1.181
H17	-1.195	-1.715	-1.181
H18	-2.083	-0.177	-1.181
H19	2.083	-0.177	-1.181
H20	1.195	-1.715	-1.181

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		2.5670	1.4837	1.4837	1.4837	2.4920	2.4920	2.4920	2.0928	2.0928	2.0928	2.0928	2.0928	2.0928	3.2317	3.2317	3.2317	3.2317	3.2317	3.2317
N2	2.5670		2.4920	2.4920	2.4920	1.4837	1.4837	1.4837	3.2317	3.2317	3.2317	3.2317	3.2317	3.2317	2.0928	2.0928	2.0928	2.0928	2.0928	2.0928
C3	1.4837	2.4920		2.4178	2.4178	1.5617	2.8784	2.8784	1.0933	1.0933	3.3566	2.6406	2.6406	3.3566	2.2101	2.2101	3.8674	3.2653	3.2653	3.8674
C4	1.4837	2.4920	2.4178		2.4178	2.8784	2.8784	1.5617	2.6406	3.3566	1.0933	1.0933	3.3566	2.6406	3.8674	3.2653	3.2653	3.8674	2.2101	2.2101
C5	1.4837	2.4920	2.4178	2.4178		2.8784	1.5617	2.8784	3.3566	2.6406	2.6406	3.3566	1.0933	1.0933	3.2653	3.8674	2.2101	2.2101	3.8674	3.2653
C6	2.4920	1.4837	1.5617	2.8784	2.8784		2.4178	2.4178	2.2101	2.2101	3.8674	3.2653	3.2653	3.8674	1.0933	1.0933	3.3566	2.6406	2.6406	3.3566
C7	2.4920	1.4837	2.8784	2.8784	1.5617	2.4178		2.4178	3.8674	3.2653	3.2653	3.8674	2.2101	2.2101	2.6406	3.3566	1.0933	1.0933	3.3566	2.6406
C8	2.4920	1.4837	2.8784	1.5617	2.8784	2.4178	2.4178		3.2653	3.8674	2.2101	2.2101	3.8674	3.2653	3.3566	2.6406	2.6406	3.3566	1.0933	1.0933
H9	2.0928	3.2317	1.0933	2.6406	3.3566	2.2101	3.8674	3.2653		1.7762	3.6205	2.3894	3.6205	4.1656	2.9556	2.3624	4.7888	4.3231	3.3601	4.3231
H10	2.0928	3.2317	1.0933	3.3566	2.6406	2.2101	3.2653	3.8674	1.7762		4.1656	3.6205	2.3894	3.6205	2.3624	2.9556	4.3231	3.3601	4.3231	4.7888
H11	2.0928	3.2317	3.3566	1.0933	2.6406	3.8674	3.2653	2.2101	3.6205	4.1656		1.7762	3.6205	2.3894	4.7888	4.3231	3.3601	4.3231	2.9556	2.3624
H12	2.0928	3.2317	2.6406	1.0933	3.3566	3.2653	3.8674	2.2101	2.3894	3.6205	1.7762		4.1656	3.6205	4.3231	3.3601	4.3231	4.7888	2.3624	2.9556
H13	2.0928	3.2317	2.6406	3.3566	1.0933	3.2653	2.2101	3.8674	3.6205	2.3894	3.6205	4.1656		1.7762	3.3601	4.3231	2.9556	2.3624	4.7888	4.3231
H14	2.0928	3.2317	3.3566	2.6406	1.0933	3.8674	2.2101	3.2653	4.1656	3.6205	2.3894	3.6205	1.7762		4.3231	4.7888	2.3624	2.9556	4.3231	3.3601
H15	3.2317	2.0928	2.2101	3.8674	3.2653	1.0933	2.6406	3.3566	2.9556	2.3624	4.7888	4.3231	3.3601	4.3231		1.7762	3.6205	2.3894	3.6205	4.1656
H16	3.2317	2.0928	2.2101	3.2653	3.8674	1.0933	3.3566	2.6406	2.3624	2.9556	4.3231	3.3601	4.3231	4.7888	1.7762		4.1656	3.6205	2.3894	3.6205
H17	3.2317	2.0928	3.8674	3.2653	2.2101	3.3566	1.0933	2.6406	4.7888	4.3231	3.3601	4.3231	2.9556	2.3624	3.6205	4.1656		1.7762	3.6205	2.3894
H18	3.2317	2.0928	3.2653	3.8674	2.2101	2.6406	1.0933	3.3566	4.3231	3.3601	4.3231	4.7888	2.3624	2.9556	2.3894	3.6205	1.7762		4.1656	3.6205
H19	3.2317	2.0928	3.2653	2.2101	3.8674	2.6406	3.3566	1.0933	3.3601	4.3231	2.9556	2.3624	4.7888	4.3231	3.6205	2.3894	3.6205	4.1656		1.7762
H20	3.2317	2.0928	3.8674	2.2101	3.2653	3.3566	2.6406	1.0933	4.3231	4.7888	2.3624	2.9556	4.3231	3.3601	4.1656	3.6205	2.3894	3.6205	1.7762

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.802	N1	C3	H9	107.643
N1	C3	H10	107.643	N1	C4	C8	109.802
N1	C4	H11	107.643	N1	C4	H12	107.643
N1	C5	C7	109.802	N1	C5	H13	107.643
N1	C5	H14	107.643	N2	C6	C3	109.802
N2	C6	H15	107.643	N2	C6	H16	107.643
N2	C7	C5	109.802	N2	C7	H17	107.643
N2	C7	H18	107.643	N2	C8	C4	109.802
N2	C8	H19	107.643	N2	C8	H20	107.643
C3	N1	C4	109.138	C3	N1	C5	109.138
C3	C6	H15	111.479	C3	C6	H16	111.479
C4	N1	C5	109.138	C4	C8	H19	111.479
C4	C8	H20	111.479	C5	C6	H15	100.822
C5	C6	H16	150.469	C6	N2	C7	109.138
C6	N2	C8	109.138	C6	C3	H9	111.479
C6	C3	H10	111.479	C7	N2	C8	109.138
C7	C5	H13	111.479	C7	C5	H14	111.479
C8	C4	H11	111.479	C8	C4	H12	111.479
H9	C3	H10	108.643	H11	C4	H12	108.643
H13	C5	H14	108.643	H15	C6	H16	108.643
H17	C7	H18	108.643	H19	C8	H20	108.643

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	N	-0.459
2	N	-0.459
3	C	-0.290
4	C	-0.290
5	C	-0.290
6	C	-0.290
7	C	-0.290
8	C	-0.290
9	H	0.221
10	H	0.221
11	H	0.221
12	H	0.221
13	H	0.221
14	H	0.221
15	H	0.221
16	H	0.221
17	H	0.221
18	H	0.221
19	H	0.221
20	H	0.221

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	-45.927	0.000	0.000
y	0.000	-45.927	0.000
z	0.000	0.000	-58.144

Traceless
	x	y	z
x	6.108	0.000	0.000
y	0.000	6.108	0.000
z	0.000	0.000	-12.217

Polar
3z²-r²	-24.433
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	10.337	0.000	0.000
y	0.000	10.334	0.000
z	0.000	0.000	8.689

<r²> (average value of r²) Å²

<r²>	215.569
(<r²>)^1/2	14.682

Conformer 2 (D3)

Jump to S1C1

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-343.272174
Energy at 298.15K	-343.289173
HF Energy	-343.272174
Nuclear repulsion energy	422.589615

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3124	2989	0.00
2	A₁	3093	2959	0.00
3	A₁	1537	1471	0.00
4	A₁	1358	1299	0.00
5	A₁	1301	1244	0.00
6	A₁	1014	971	0.00
7	A₁	954	913	0.00
8	A₁	811	776	0.00
9	A₁	586	561	0.00
10	A₁	65	63	0.00
11	A₂	3147	3010	0.03
12	A₂	3079	2945	104.60
13	A₂	1527	1461	11.46
14	A₂	1399	1339	0.43
15	A₂	1228	1175	0.00
16	A₂	993	950	18.63
17	A₂	804	770	0.02
18	A₂	716	685	70.46
19	E	3154	3017	59.38
19	E	3154	3017	59.30
20	E	3127	2991	0.06
20	E	3127	2991	0.06
21	E	3087	2953	82.43
21	E	3087	2953	82.67
22	E	3078	2945	0.03
22	E	3078	2945	0.03
23	E	1528	1462	18.19
23	E	1528	1462	18.13
24	E	1516	1450	0.04
24	E	1516	1450	0.04
25	E	1376	1316	6.31
25	E	1376	1316	6.30
26	E	1369	1310	0.00
26	E	1369	1310	0.00
27	E	1361	1303	0.01
27	E	1361	1303	0.01
28	E	1342	1284	5.00
28	E	1342	1284	5.00
29	E	1212	1160	0.00
29	E	1212	1160	0.00
30	E	1090	1043	27.79
30	E	1090	1043	27.76
31	E	1045	1000	0.02
31	E	1045	1000	0.02
32	E	902	863	3.02
32	E	902	863	3.03
33	E	833	797	7.14
33	E	833	797	7.13
34	E	573	549	0.00
34	E	573	549	0.00
35	E	406	389	0.04
35	E	406	388	0.04
36	E	320	306	0.00
36	E	320	306	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40687.5 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 38925.7 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 B1B95/3-21G

A	B	C
0.08727	0.08285	0.08285

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

Geometric Data calculated at B1B95/3-21G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.283
N2	0.000	0.000	-1.283
C3	-0.011	1.396	0.781
C4	1.214	-0.689	0.781
C5	-1.204	-0.707	0.781
C6	0.011	1.396	-0.781
C7	-1.214	-0.689	-0.781
C8	1.204	-0.707	-0.781
H9	0.864	1.905	1.193
H10	-0.911	1.880	1.168
H11	1.218	-1.701	1.193
H12	2.083	-0.151	1.168
H13	-2.082	-0.204	1.193
H14	-1.172	-1.729	1.168
H15	-0.864	1.905	-1.193
H16	0.911	1.880	-1.168
H17	-1.218	-1.701	-1.193
H18	-2.083	-0.151	-1.168
H19	2.082	-0.204	-1.193
H20	1.172	-1.729	-1.168

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		2.5669	1.4837	1.4837	1.4837	2.4919	2.4919	2.4919	2.0941	2.0921	2.0941	2.0921	2.0941	2.0921	3.2422	3.2210	3.2422	3.2210	3.2422	3.2210
N2	2.5669		2.4919	2.4919	2.4919	1.4837	1.4837	1.4837	3.2422	3.2210	3.2422	3.2210	3.2422	3.2210	2.0941	2.0921	2.0941	2.0921	2.0941	2.0921
C3	1.4837	2.4919		2.4178	2.4178	1.5616	2.8693	2.8871	1.0932	1.0933	3.3573	2.6320	2.6499	3.3563	2.2103	2.2097	3.8661	3.2385	3.2920	3.8682
C4	1.4837	2.4919	2.4178		2.4178	2.8693	2.8871	1.5616	2.6499	3.3563	1.0932	1.0933	3.3573	2.6320	3.8661	3.2385	3.2919	3.8682	2.2103	2.2097
C5	1.4837	2.4919	2.4178	2.4178		2.8871	1.5616	2.8693	3.3573	2.6320	2.6499	3.3563	1.0932	1.0933	3.2919	3.8682	2.2103	2.2097	3.8661	3.2385
C6	2.4919	1.4837	1.5616	2.8693	2.8871		2.4178	2.4178	2.2103	2.2097	3.8661	3.2385	3.2920	3.8682	1.0932	1.0933	3.3573	2.6320	2.6499	3.3563
C7	2.4919	1.4837	2.8693	2.8871	1.5616	2.4178		2.4178	3.8661	3.2385	3.2919	3.8682	2.2103	2.2097	2.6499	3.3563	1.0932	1.0933	3.3573	2.6320
C8	2.4919	1.4837	2.8871	1.5616	2.8693	2.4178	2.4178		3.2919	3.8682	2.2103	2.2097	3.8661	3.2385	3.3573	2.6320	2.6499	3.3563	1.0932	1.0933
H9	2.0941	3.2422	1.0932	2.6499	3.3573	2.2103	3.8661	3.2919		1.7758	3.6238	2.3905	3.6238	4.1661	2.9469	2.3623	4.7998	4.3005	3.4102	4.3452
H10	2.0921	3.2210	1.0933	3.3563	2.6320	2.2097	3.2385	3.8682	1.7758		4.1661	3.6181	2.3905	3.6181	2.3623	2.9633	4.3005	3.3102	4.3452	4.7774
H11	2.0941	3.2422	3.3573	1.0932	2.6499	3.8661	3.2919	2.2103	3.6238	4.1661		1.7758	3.6238	2.3905	4.7998	4.3005	3.4102	4.3452	2.9469	2.3623
H12	2.0921	3.2210	2.6320	1.0933	3.3563	3.2385	3.8682	2.2097	2.3905	3.6181	1.7758		4.1661	3.6181	4.3005	3.3102	4.3452	4.7774	2.3623	2.9633
H13	2.0941	3.2422	2.6499	3.3573	1.0932	3.2920	2.2103	3.8661	3.6238	2.3905	3.6238	4.1661		1.7758	3.4102	4.3452	2.9469	2.3623	4.7998	4.3005
H14	2.0921	3.2210	3.3563	2.6320	1.0933	3.8682	2.2097	3.2385	4.1661	3.6181	2.3905	3.6181	1.7758		4.3452	4.7774	2.3623	2.9633	4.3005	3.3102
H15	3.2422	2.0941	2.2103	3.8661	3.2919	1.0932	2.6499	3.3573	2.9469	2.3623	4.7998	4.3005	3.4102	4.3452		1.7758	3.6238	2.3905	3.6238	4.1661
H16	3.2210	2.0921	2.2097	3.2385	3.8682	1.0933	3.3563	2.6320	2.3623	2.9633	4.3005	3.3102	4.3452	4.7774	1.7758		4.1661	3.6181	2.3905	3.6181
H17	3.2422	2.0941	3.8661	3.2919	2.2103	3.3573	1.0932	2.6499	4.7998	4.3005	3.4102	4.3452	2.9469	2.3623	3.6238	4.1661		1.7758	3.6238	2.3905
H18	3.2210	2.0921	3.2385	3.8682	2.2097	2.6320	1.0933	3.3563	4.3005	3.3102	4.3452	4.7774	2.3623	2.9633	2.3905	3.6181	1.7758		4.1661	3.6181
H19	3.2422	2.0941	3.2920	2.2103	3.8661	2.6499	3.3573	1.0932	3.4102	4.3452	2.9469	2.3623	4.7998	4.3005	3.6238	2.3905	3.6238	4.1661		1.7758
H20	3.2210	2.0921	3.8682	2.2097	3.2385	3.3563	2.6320	1.0933	4.3452	4.7774	2.3623	2.9633	4.3005	3.3102	4.1661	3.6181	2.3905	3.6181	1.7758

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.797	N1	C3	H9	107.746
N1	C3	H10	107.583	N1	C4	C8	109.797
N1	C4	H11	107.746	N1	C4	H12	107.583
N1	C5	C7	109.797	N1	C5	H13	107.746
N1	C5	H14	107.583	N2	C6	C3	109.797
N2	C6	H15	107.746	N2	C6	H16	107.583
N2	C7	C5	109.797	N2	C7	H17	107.746
N2	C7	H18	107.583	N2	C8	C4	109.797
N2	C8	H19	107.746	N2	C8	H20	107.583
C3	N1	C4	109.135	C3	N1	C5	109.135
C3	C6	H15	111.502	C3	C6	H16	111.450
C4	N1	C5	109.135	C4	C8	H19	111.502
C4	C8	H20	111.450	C5	C6	H15	101.946
C5	C6	H16	149.375	C6	N2	C7	109.135
C6	N2	C8	109.135	C6	C3	H9	111.502
C6	C3	H10	111.450	C7	N2	C8	109.135
C7	C5	H13	111.502	C7	C5	H14	111.450
C8	C4	H11	111.502	C8	C4	H12	111.450
H9	C3	H10	108.612	H11	C4	H12	108.612
H13	C5	H14	108.612	H15	C6	H16	108.612
H17	C7	H18	108.612	H19	C8	H20	108.612

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	N	-0.459
2	N	-0.459
3	C	-0.290
4	C	-0.290
5	C	-0.290
6	C	-0.290
7	C	-0.290
8	C	-0.290
9	H	0.222
10	H	0.221
11	H	0.222
12	H	0.221
13	H	0.222
14	H	0.221
15	H	0.222
16	H	0.221
17	H	0.222
18	H	0.221
19	H	0.222
20	H	0.221

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	-45.922	0.000	0.000
y	0.000	-45.922	0.000
z	0.000	0.000	-58.146

Traceless
	x	y	z
x	6.112	0.000	0.000
y	0.000	6.112	0.000
z	0.000	0.000	-12.224

Polar
3z²-r²	-24.447
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	10.338	0.000	-0.000
y	0.000	10.335	0.000
z	-0.000	0.000	8.688

<r²> (average value of r²) Å²

<r²>	215.563
(<r²>)^1/2	14.682

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: B1B95/3-21G

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: B1B95/3-21G

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)