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 B3LYP/6-311G**

	hartrees
Energy at 0K	-345.416343
Energy at 298.15K	-345.433468
Nuclear repulsion energy	423.816391

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 B3LYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3036	2935	0.00
2	A₁'	1502	1452	0.00
3	A₁'	1352	1308	0.00
4	A₁'	953	922	0.00
5	A₁'	806	779	0.00
6	A₁'	606	586	0.00
7	A₁"	3052	2951	0.00
8	A₁"	1261	1219	0.00
9	A₁"	1021	988	0.00
10	A₁"	89	86	0.00
11	A₂'	3074	2972	0.00
12	A₂'	1195	1155	0.00
13	A₂'	807	780	0.00
14	A₂"	3022	2922	128.01
15	A₂"	1494	1445	6.65
16	A₂"	1380	1334	3.18
17	A₂"	994	961	23.74
18	A₂"	761	735	69.23
19	E'	3081	2979	107.03
19	E'	3081	2979	107.05
20	E'	3027	2927	120.39
20	E'	3027	2927	120.41
21	E'	1494	1444	11.64
21	E'	1494	1444	11.65
22	E'	1351	1306	8.19
22	E'	1351	1306	8.18
23	E'	1323	1279	0.10
23	E'	1323	1279	0.10
24	E'	1070	1034	43.16
24	E'	1070	1034	43.16
25	E'	887	857	3.11
25	E'	887	857	3.11
26	E'	824	797	4.99
26	E'	824	797	4.99
27	E'	424	410	0.00
27	E'	424	410	0.00
28	E"	3056	2954	0.00
28	E"	3056	2954	0.00
29	E"	3019	2919	0.00
29	E"	3019	2919	0.00
30	E"	1483	1434	0.00
30	E"	1483	1434	0.00
31	E"	1341	1297	0.00
31	E"	1341	1297	0.00
32	E"	1326	1282	0.00
32	E"	1326	1282	0.00
33	E"	1201	1161	0.00
33	E"	1201	1161	0.00
34	E"	1033	999	0.00
34	E"	1033	999	0.00
35	E"	587	567	0.00
35	E"	587	567	0.00
36	E"	333	322	0.00
36	E"	333	322	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40061.7 cm^-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 38731.6 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 B3LYP/6-311G**

A	B	C
0.08839	0.08312	0.08312

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

Geometric Data calculated at B3LYP/6-311G**

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.287
N2	0.000	0.000	-1.287
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	0.882	1.893	1.184
H10	-0.882	1.893	1.184
H11	1.198	-1.710	1.184
H12	2.080	-0.183	1.184
H13	-2.080	-0.183	1.184
H14	-1.198	-1.710	1.184
H15	-0.882	1.893	-1.184
H16	0.882	1.893	-1.184
H17	-1.198	-1.710	-1.184
H18	-2.080	-0.183	-1.184
H19	2.080	-0.183	-1.184
H20	1.198	-1.710	-1.184

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		2.5735	1.4732	1.4732	1.4732	2.4899	2.4899	2.4899	2.0907	2.0907	2.0907	2.0907	2.0907	2.0907	3.2350	3.2350	3.2350	3.2350	3.2350	3.2350
N2	2.5735		2.4899	2.4899	2.4899	1.4732	1.4732	1.4732	3.2350	3.2350	3.2350	3.2350	3.2350	3.2350	2.0907	2.0907	2.0907	2.0907	2.0907	2.0907
C3	1.4732	2.4899		2.3977	2.3977	1.5657	2.8636	2.8636	1.0941	1.0941	3.3425	2.6352	2.6352	3.3425	2.2147	2.2147	3.8575	3.2637	3.2637	3.8575
C4	1.4732	2.4899	2.3977		2.3977	2.8636	2.8636	1.5657	2.6352	3.3425	1.0941	1.0941	3.3425	2.6352	3.8575	3.2637	3.2637	3.8575	2.2147	2.2147
C5	1.4732	2.4899	2.3977	2.3977		2.8636	1.5657	2.8636	3.3425	2.6352	2.6352	3.3425	1.0941	1.0941	3.2637	3.8575	2.2147	2.2147	3.8575	3.2637
C6	2.4899	1.4732	1.5657	2.8636	2.8636		2.3977	2.3977	2.2147	2.2147	3.8575	3.2637	3.2637	3.8575	1.0941	1.0941	3.3425	2.6352	2.6352	3.3425
C7	2.4899	1.4732	2.8636	2.8636	1.5657	2.3977		2.3977	3.8575	3.2637	3.2637	3.8575	2.2147	2.2147	2.6352	3.3425	1.0941	1.0941	3.3425	2.6352
C8	2.4899	1.4732	2.8636	1.5657	2.8636	2.3977	2.3977		3.2637	3.8575	2.2147	2.2147	3.8575	3.2637	3.3425	2.6352	2.6352	3.3425	1.0941	1.0941
H9	2.0907	3.2350	1.0941	2.6352	3.3425	2.2147	3.8575	3.2637		1.7634	3.6168	2.3969	3.6168	4.1603	2.9526	2.3681	4.7871	4.3231	3.3694	4.3231
H10	2.0907	3.2350	1.0941	3.3425	2.6352	2.2147	3.2637	3.8575	1.7634		4.1603	3.6168	2.3969	3.6168	2.3681	2.9526	4.3231	3.3694	4.3231	4.7871
H11	2.0907	3.2350	3.3425	1.0941	2.6352	3.8575	3.2637	2.2147	3.6168	4.1603		1.7634	3.6168	2.3969	4.7871	4.3231	3.3694	4.3231	2.9526	2.3681
H12	2.0907	3.2350	2.6352	1.0941	3.3425	3.2637	3.8575	2.2147	2.3969	3.6168	1.7634		4.1603	3.6168	4.3231	3.3694	4.3231	4.7871	2.3681	2.9526
H13	2.0907	3.2350	2.6352	3.3425	1.0941	3.2637	2.2147	3.8575	3.6168	2.3969	3.6168	4.1603		1.7634	3.3694	4.3231	2.9526	2.3681	4.7871	4.3231
H14	2.0907	3.2350	3.3425	2.6352	1.0941	3.8575	2.2147	3.2637	4.1603	3.6168	2.3969	3.6168	1.7634		4.3231	4.7871	2.3681	2.9526	4.3231	3.3694
H15	3.2350	2.0907	2.2147	3.8575	3.2637	1.0941	2.6352	3.3425	2.9526	2.3681	4.7871	4.3231	3.3694	4.3231		1.7634	3.6168	2.3969	3.6168	4.1603
H16	3.2350	2.0907	2.2147	3.2637	3.8575	1.0941	3.3425	2.6352	2.3681	2.9526	4.3231	3.3694	4.3231	4.7871	1.7634		4.1603	3.6168	2.3969	3.6168
H17	3.2350	2.0907	3.8575	3.2637	2.2147	3.3425	1.0941	2.6352	4.7871	4.3231	3.3694	4.3231	2.9526	2.3681	3.6168	4.1603		1.7634	3.6168	2.3969
H18	3.2350	2.0907	3.2637	3.8575	2.2147	2.6352	1.0941	3.3425	4.3231	3.3694	4.3231	4.7871	2.3681	2.9526	2.3969	3.6168	1.7634		4.1603	3.6168
H19	3.2350	2.0907	3.2637	2.2147	3.8575	2.6352	3.3425	1.0941	3.3694	4.3231	2.9526	2.3681	4.7871	4.3231	3.6168	2.3969	3.6168	4.1603		1.7634
H20	3.2350	2.0907	3.8575	2.2147	3.2637	3.3425	2.6352	1.0941	4.3231	4.7871	2.3681	2.9526	4.3231	3.3694	4.1603	3.6168	2.3969	3.6168	1.7634

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.002	N1	C3	H9	108.143
N1	C3	H10	108.143	N1	C4	C8	110.002
N1	C4	H11	108.143	N1	C4	H12	108.143
N1	C5	C7	110.002	N1	C5	H13	108.143
N1	C5	H14	108.143	N2	C6	C3	110.002
N2	C6	H15	108.143	N2	C6	H16	108.143
N2	C7	C5	110.002	N2	C7	H17	108.143
N2	C7	H18	108.143	N2	C8	C4	110.002
N2	C8	H19	108.143	N2	C8	H20	108.143
C3	N1	C4	108.935	C3	N1	C5	108.935
C3	C6	H15	111.512	C3	C6	H16	111.512
C4	N1	C5	108.935	C4	C8	H19	111.512
C4	C8	H20	111.512	C5	C6	H15	101.548
C5	C6	H16	151.039	C6	N2	C7	108.935
C6	N2	C8	108.935	C6	C3	H9	111.512
C6	C3	H10	111.512	C7	N2	C8	108.935
C7	C5	H13	111.512	C7	C5	H14	111.512
C8	C4	H11	111.512	C8	C4	H12	111.512
H9	C3	H10	107.391	H11	C4	H12	107.391
H13	C5	H14	107.391	H15	C6	H16	107.391
H17	C7	H18	107.391	H19	C8	H20	107.391

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)

Number	Element	Mulliken
1	N	-0.308
2	N	-0.308
3	C	-0.121
4	C	-0.121
5	C	-0.121
6	C	-0.121
7	C	-0.121
8	C	-0.121
9	H	0.112
10	H	0.112
11	H	0.112
12	H	0.112
13	H	0.112
14	H	0.112
15	H	0.112
16	H	0.112
17	H	0.112
18	H	0.112
19	H	0.112
20	H	0.112

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	-47.350	0.000	0.000
y	0.000	-47.350	0.000
z	0.000	0.000	-58.197

Traceless
	x	y	z
x	5.424	0.000	0.000
y	0.000	5.424	0.000
z	0.000	0.000	-10.847

Polar
3z²-r²	-21.695
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	11.729	0.000	0.000
y	0.000	11.729	0.000
z	0.000	0.000	10.358

<r²> (average value of r²) Å²

<r²>	215.212
(<r²>)^1/2	14.670

Conformer 2 (D3)

Jump to S1C1

Energy calculated at B3LYP/6-311G**

	hartrees
Energy at 0K	-345.416334
Energy at 298.15K	-345.433438
HF Energy	-345.416334
Nuclear repulsion energy	423.820941

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 B3LYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3052	2951	0.00
2	A₁	3036	2935	0.00
3	A₁	1503	1453	0.00
4	A₁	1353	1308	0.00
5	A₁	1261	1219	0.00
6	A₁	1021	987	0.00
7	A₁	953	922	0.00
8	A₁	806	779	0.00
9	A₁	607	586	0.00
10	A₁	81	78	0.00
11	A₂	3074	2972	0.01
12	A₂	3023	2922	128.04
13	A₂	1494	1445	6.64
14	A₂	1380	1334	3.21
15	A₂	1194	1154	0.00
16	A₂	993	960	23.85
17	A₂	806	779	0.01
18	A₂	760	735	69.13
19	E	3081	2979	106.82
19	E	3081	2979	106.80
20	E	3056	2954	0.02
20	E	3056	2954	0.02
21	E	3027	2927	120.63
21	E	3027	2927	120.62
22	E	3019	2919	0.00
22	E	3019	2919	0.00
23	E	1494	1444	11.65
23	E	1494	1444	11.65
24	E	1483	1434	0.00
24	E	1483	1434	0.00
25	E	1351	1306	8.18
25	E	1351	1306	8.18
26	E	1341	1296	0.00
26	E	1341	1296	0.00
27	E	1325	1281	0.00
27	E	1325	1281	0.00
28	E	1323	1279	0.09
28	E	1323	1279	0.09
29	E	1201	1161	0.00
29	E	1201	1161	0.00
30	E	1070	1034	43.18
30	E	1070	1034	43.18
31	E	1033	998	0.00
31	E	1033	998	0.00
32	E	887	857	3.08
32	E	887	857	3.08
33	E	825	798	5.05
33	E	825	798	5.05
34	E	587	567	0.00
34	E	587	567	0.00
35	E	423	409	0.00
35	E	423	409	0.00
36	E	331	320	0.00
36	E	331	320	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40052.5 cm^-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 38722.8 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 B3LYP/6-311G**

A	B	C
0.08839	0.08313	0.08313

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

Geometric Data calculated at B3LYP/6-311G**

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.287
N2	0.000	0.000	-1.287
C3	-0.002	1.384	0.783
C4	1.200	-0.691	0.783
C5	-1.198	-0.694	0.783
C6	0.002	1.384	-0.783
C7	-1.200	-0.691	-0.783
C8	1.198	-0.694	-0.783
H9	0.878	1.895	1.186
H10	-0.885	1.891	1.182
H11	1.202	-1.708	1.186
H12	2.080	-0.179	1.182
H13	-2.080	-0.187	1.186
H14	-1.195	-1.712	1.182
H15	-0.878	1.895	-1.186
H16	0.885	1.891	-1.182
H17	-1.202	-1.708	-1.186
H18	-2.080	-0.179	-1.182
H19	2.080	-0.187	-1.186
H20	1.195	-1.712	-1.182

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		2.5732	1.4731	1.4731	1.4731	2.4898	2.4898	2.4898	2.0910	2.0906	2.0910	2.0906	2.0910	2.0906	3.2365	3.2333	3.2365	3.2333	3.2365	3.2333
N2	2.5732		2.4898	2.4898	2.4898	1.4731	1.4731	1.4731	3.2365	3.2333	3.2365	3.2333	3.2365	3.2333	2.0910	2.0906	2.0910	2.0906	2.0910	2.0906
C3	1.4731	2.4898		2.3977	2.3977	1.5657	2.8623	2.8649	1.0941	1.0941	3.3427	2.6338	2.6368	3.3424	2.2147	2.2146	3.8574	3.2597	3.2678	3.8576
C4	1.4731	2.4898	2.3977		2.3977	2.8623	2.8649	1.5657	2.6368	3.3424	1.0941	1.0941	3.3427	2.6338	3.8574	3.2597	3.2678	3.8576	2.2147	2.2146
C5	1.4731	2.4898	2.3977	2.3977		2.8649	1.5657	2.8623	3.3427	2.6338	2.6368	3.3424	1.0941	1.0941	3.2678	3.8576	2.2147	2.2146	3.8574	3.2597
C6	2.4898	1.4731	1.5657	2.8623	2.8649		2.3977	2.3977	2.2147	2.2146	3.8574	3.2597	3.2678	3.8576	1.0941	1.0941	3.3427	2.6338	2.6368	3.3424
C7	2.4898	1.4731	2.8623	2.8649	1.5657	2.3977		2.3977	3.8574	3.2597	3.2678	3.8576	2.2147	2.2146	2.6368	3.3424	1.0941	1.0941	3.3427	2.6338
C8	2.4898	1.4731	2.8649	1.5657	2.8623	2.3977	2.3977		3.2678	3.8576	2.2147	2.2146	3.8574	3.2597	3.3427	2.6338	2.6368	3.3424	1.0941	1.0941
H9	2.0910	3.2365	1.0941	2.6368	3.3427	2.2147	3.8574	3.2678		1.7633	3.6176	2.3972	3.6176	4.1605	2.9511	2.3680	4.7890	4.3198	3.3772	4.3266
H10	2.0906	3.2333	1.0941	3.3424	2.6338	2.2146	3.2597	3.8576	1.7633		4.1605	3.6164	2.3972	3.6164	2.3680	2.9537	4.3198	3.3619	4.3266	4.7854
H11	2.0910	3.2365	3.3427	1.0941	2.6368	3.8574	3.2678	2.2147	3.6176	4.1605		1.7633	3.6176	2.3972	4.7890	4.3198	3.3772	4.3266	2.9511	2.3680
H12	2.0906	3.2333	2.6338	1.0941	3.3424	3.2597	3.8576	2.2146	2.3972	3.6164	1.7633		4.1605	3.6164	4.3198	3.3619	4.3266	4.7854	2.3680	2.9537
H13	2.0910	3.2365	2.6368	3.3427	1.0941	3.2678	2.2147	3.8574	3.6176	2.3972	3.6176	4.1605		1.7633	3.3772	4.3266	2.9511	2.3680	4.7890	4.3198
H14	2.0906	3.2333	3.3424	2.6338	1.0941	3.8576	2.2146	3.2597	4.1605	3.6164	2.3972	3.6164	1.7633		4.3266	4.7854	2.3680	2.9537	4.3198	3.3619
H15	3.2365	2.0910	2.2147	3.8574	3.2678	1.0941	2.6368	3.3427	2.9511	2.3680	4.7890	4.3198	3.3772	4.3266		1.7633	3.6176	2.3972	3.6176	4.1605
H16	3.2333	2.0906	2.2146	3.2597	3.8576	1.0941	3.3424	2.6338	2.3680	2.9537	4.3198	3.3619	4.3266	4.7854	1.7633		4.1605	3.6164	2.3972	3.6164
H17	3.2365	2.0910	3.8574	3.2678	2.2147	3.3427	1.0941	2.6368	4.7890	4.3198	3.3772	4.3266	2.9511	2.3680	3.6176	4.1605		1.7633	3.6176	2.3972
H18	3.2333	2.0906	3.2597	3.8576	2.2146	2.6338	1.0941	3.3424	4.3198	3.3619	4.3266	4.7854	2.3680	2.9537	2.3972	3.6164	1.7633		4.1605	3.6164
H19	3.2365	2.0910	3.2678	2.2147	3.8574	2.6368	3.3427	1.0941	3.3772	4.3266	2.9511	2.3680	4.7890	4.3198	3.6176	2.3972	3.6176	4.1605		1.7633
H20	3.2333	2.0906	3.8576	2.2146	3.2597	3.3424	2.6338	1.0941	4.3266	4.7854	2.3680	2.9537	4.3198	3.3619	4.1605	3.6164	2.3972	3.6164	1.7633

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.996	N1	C3	H9	108.173
N1	C3	H10	108.133	N1	C4	C8	109.996
N1	C4	H11	108.173	N1	C4	H12	108.133
N1	C5	C7	109.996	N1	C5	H13	108.173
N1	C5	H14	108.133	N2	C6	C3	109.996
N2	C6	H15	108.173	N2	C6	H16	108.133
N2	C7	C5	109.996	N2	C7	H17	108.173
N2	C7	H18	108.133	N2	C8	C4	109.996
N2	C8	H19	108.173	N2	C8	H20	108.133
C3	N1	C4	108.941	C3	N1	C5	108.941
C3	C6	H15	111.515	C3	C6	H16	111.504
C4	N1	C5	108.941	C4	C8	H19	111.515
C4	C8	H20	111.504	C5	C6	H15	101.725
C5	C6	H16	150.870	C6	N2	C7	108.941
C6	N2	C8	108.941	C6	C3	H9	111.515
C6	C3	H10	111.504	C7	N2	C8	108.941
C7	C5	H13	111.515	C7	C5	H14	111.504
C8	C4	H11	111.515	C8	C4	H12	111.504
H9	C3	H10	107.382	H11	C4	H12	107.382
H13	C5	H14	107.382	H15	C6	H16	107.382
H17	C7	H18	107.382	H19	C8	H20	107.382

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)

Number	Element	Mulliken
1	N	-0.308
2	N	-0.308
3	C	-0.121
4	C	-0.121
5	C	-0.121
6	C	-0.121
7	C	-0.121
8	C	-0.121
9	H	0.112
10	H	0.112
11	H	0.112
12	H	0.112
13	H	0.112
14	H	0.112
15	H	0.112
16	H	0.112
17	H	0.112
18	H	0.112
19	H	0.112
20	H	0.112

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	-47.348	0.000	0.000
y	0.000	-47.348	0.000
z	0.000	0.000	-58.197

Traceless
	x	y	z
x	5.424	0.000	0.000
y	0.000	5.424	0.000
z	0.000	0.000	-10.849

Polar
3z²-r²	-21.698
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	11.729	0.000	0.000
y	0.000	11.730	0.000
z	0.000	0.000	10.358

<r²> (average value of r²) Å²

<r²>	215.210
(<r²>)^1/2	14.670

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: B3LYP/6-311G**

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: B3LYP/6-311G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)