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 B3LYP/LANL2DZ

	hartrees
Energy at 0K	-345.262224
Energy at 298.15K
Nuclear repulsion energy	419.220048

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3073	2953	0.00
2	A₁'	1517	1459	0.00
3	A₁'	1346	1294	0.00
4	A₁'	951	914	0.00
5	A₁'	788	757	0.00
6	A₁'	596	573	0.00
7	A₁"	3101	2980	0.00
8	A₁"	1259	1210	0.00
9	A₁"	953	916	0.00
10	A₁"	71i	68i	0.00
11	A₂'	3125	3003	0.00
12	A₂'	1189	1143	0.00
13	A₂'	809	777	0.00
14	A₂"	3053	2934	121.32
15	A₂"	1512	1454	11.24
16	A₂"	1365	1312	0.38
17	A₂"	986	948	12.69
18	A₂"	717	689	69.65
19	E'	3136	3014	114.15
19	E'	3136	3014	114.18
20	E'	3062	2943	139.52
20	E'	3062	2943	139.56
21	E'	1509	1450	18.27
21	E'	1509	1450	18.26
22	E'	1351	1299	8.52
22	E'	1351	1299	8.52
23	E'	1326	1275	1.47
23	E'	1326	1275	1.47
24	E'	1071	1029	30.54
24	E'	1071	1029	30.54
25	E'	890	855	0.86
25	E'	890	855	0.86
26	E'	832	800	8.61
26	E'	832	800	8.61
27	E'	416	400	0.33
27	E'	416	400	0.33
28	E"	3107	2987	0.00
28	E"	3107	2987	0.00
29	E"	3050	2931	0.00
29	E"	3050	2931	0.00
30	E"	1501	1443	0.00
30	E"	1501	1443	0.00
31	E"	1329	1278	0.00
31	E"	1329	1278	0.00
32	E"	1325	1273	0.00
32	E"	1325	1273	0.00
33	E"	1200	1154	0.00
33	E"	1200	1154	0.00
34	E"	1031	991	0.00
34	E"	1031	991	0.00
35	E"	583	561	0.00
35	E"	583	561	0.00
36	E"	327	315	0.00
36	E"	327	315	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40179.8 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 38620.8 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/LANL2DZ

A	B	C
0.08580	0.08145	0.08145

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.290
N2	0.000	0.000	-1.290
C3	0.000	1.408	0.790
C4	1.219	-0.704	0.790
C5	-1.219	-0.704	0.790
C6	0.000	1.408	-0.790
C7	-1.219	-0.704	-0.790
C8	1.219	-0.704	-0.790
H9	0.886	1.914	1.192
H10	-0.886	1.914	1.192
H11	1.215	-1.724	1.192
H12	2.101	-0.190	1.192
H13	-2.101	-0.190	1.192
H14	-1.215	-1.724	1.192
H15	-0.886	1.914	-1.192
H16	0.886	1.914	-1.192
H17	-1.215	-1.724	-1.192
H18	-2.101	-0.190	-1.192
H19	2.101	-0.190	-1.192
H20	1.215	-1.724	-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		2.5796	1.4938	1.4938	1.4938	2.5114	2.5114	2.5114	2.1114	2.1114	2.1114	2.1114	2.1114	2.1114	3.2574	3.2574	3.2574	3.2574	3.2574	3.2574
N2	2.5796		2.5114	2.5114	2.5114	1.4938	1.4938	1.4938	3.2574	3.2574	3.2574	3.2574	3.2574	3.2574	2.1114	2.1114	2.1114	2.1114	2.1114	2.1114
C3	1.4938	2.5114		2.4382	2.4382	1.5800	2.9054	2.9054	1.0969	1.0969	3.3833	2.6696	2.6696	3.3833	2.2296	2.2296	3.9006	3.3008	3.3008	3.9006
C4	1.4938	2.5114	2.4382		2.4382	2.9054	2.9054	1.5800	2.6696	3.3833	1.0969	1.0969	3.3833	2.6696	3.9006	3.3008	3.3008	3.9006	2.2296	2.2296
C5	1.4938	2.5114	2.4382	2.4382		2.9054	1.5800	2.9054	3.3833	2.6696	2.6696	3.3833	1.0969	1.0969	3.3008	3.9006	2.2296	2.2296	3.9006	3.3008
C6	2.5114	1.4938	1.5800	2.9054	2.9054		2.4382	2.4382	2.2296	2.2296	3.9006	3.3008	3.3008	3.9006	1.0969	1.0969	3.3833	2.6696	2.6696	3.3833
C7	2.5114	1.4938	2.9054	2.9054	1.5800	2.4382		2.4382	3.9006	3.3008	3.3008	3.9006	2.2296	2.2296	2.6696	3.3833	1.0969	1.0969	3.3833	2.6696
C8	2.5114	1.4938	2.9054	1.5800	2.9054	2.4382	2.4382		3.3008	3.9006	2.2296	2.2296	3.9006	3.3008	3.3833	2.6696	2.6696	3.3833	1.0969	1.0969
H9	2.1114	3.2574	1.0969	2.6696	3.3833	2.2296	3.9006	3.3008		1.7717	3.6532	2.4295	3.6532	4.2012	2.9710	2.3850	4.8310	4.3628	3.4045	4.3628
H10	2.1114	3.2574	1.0969	3.3833	2.6696	2.2296	3.3008	3.9006	1.7717		4.2012	3.6532	2.4295	3.6532	2.3850	2.9710	4.3628	3.4045	4.3628	4.8310
H11	2.1114	3.2574	3.3833	1.0969	2.6696	3.9006	3.3008	2.2296	3.6532	4.2012		1.7717	3.6532	2.4295	4.8310	4.3628	3.4045	4.3628	2.9710	2.3850
H12	2.1114	3.2574	2.6696	1.0969	3.3833	3.3008	3.9006	2.2296	2.4295	3.6532	1.7717		4.2012	3.6532	4.3628	3.4045	4.3628	4.8310	2.3850	2.9710
H13	2.1114	3.2574	2.6696	3.3833	1.0969	3.3008	2.2296	3.9006	3.6532	2.4295	3.6532	4.2012		1.7717	3.4045	4.3628	2.9710	2.3850	4.8310	4.3628
H14	2.1114	3.2574	3.3833	2.6696	1.0969	3.9006	2.2296	3.3008	4.2012	3.6532	2.4295	3.6532	1.7717		4.3628	4.8310	2.3850	2.9710	4.3628	3.4045
H15	3.2574	2.1114	2.2296	3.9006	3.3008	1.0969	2.6696	3.3833	2.9710	2.3850	4.8310	4.3628	3.4045	4.3628		1.7717	3.6532	2.4295	3.6532	4.2012
H16	3.2574	2.1114	2.2296	3.3008	3.9006	1.0969	3.3833	2.6696	2.3850	2.9710	4.3628	3.4045	4.3628	4.8310	1.7717		4.2012	3.6532	2.4295	3.6532
H17	3.2574	2.1114	3.9006	3.3008	2.2296	3.3833	1.0969	2.6696	4.8310	4.3628	3.4045	4.3628	2.9710	2.3850	3.6532	4.2012		1.7717	3.6532	2.4295
H18	3.2574	2.1114	3.3008	3.9006	2.2296	2.6696	1.0969	3.3833	4.3628	3.4045	4.3628	4.8310	2.3850	2.9710	2.4295	3.6532	1.7717		4.2012	3.6532
H19	3.2574	2.1114	3.3008	2.2296	3.9006	2.6696	3.3833	1.0969	3.4045	4.3628	2.9710	2.3850	4.8310	4.3628	3.6532	2.4295	3.6532	4.2012		1.7717
H20	3.2574	2.1114	3.9006	2.2296	3.3008	3.3833	2.6696	1.0969	4.3628	4.8310	2.3850	2.9710	4.3628	3.4045	4.2012	3.6532	2.4295	3.6532	1.7717

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.548	N1	C3	H9	108.198
N1	C3	H10	108.198	N1	C4	C8	109.548
N1	C4	H11	108.198	N1	C4	H12	108.198
N1	C5	C7	109.548	N1	C5	H13	108.198
N1	C5	H14	108.198	N2	C6	C3	109.548
N2	C6	H15	108.198	N2	C6	H16	108.198
N2	C7	C5	109.548	N2	C7	H17	108.198
N2	C7	H18	108.198	N2	C8	C4	109.548
N2	C8	H19	108.198	N2	C8	H20	108.198
C3	N1	C4	109.394	C3	N1	C5	109.394
C3	C6	H15	111.527	C3	C6	H16	111.527
C4	N1	C5	109.394	C4	C8	H19	111.527
C4	C8	H20	111.527	C5	C6	H15	101.316
C5	C6	H16	150.922	C6	N2	C7	109.394
C6	N2	C8	109.394	C6	C3	H9	111.527
C6	C3	H10	111.527	C7	N2	C8	109.394
C7	C5	H13	111.527	C7	C5	H14	111.527
C8	C4	H11	111.527	C8	C4	H12	111.527
H9	C3	H10	107.722	H11	C4	H12	107.722
H13	C5	H14	107.722	H15	C6	H16	107.722
H17	C7	H18	107.722	H19	C8	H20	107.722

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	N	-0.066
2	N	-0.066
3	C	-0.392
4	C	-0.392
5	C	-0.392
6	C	-0.392
7	C	-0.392
8	C	-0.392
9	H	0.207
10	H	0.207
11	H	0.207
12	H	0.207
13	H	0.207
14	H	0.207
15	H	0.207
16	H	0.207
17	H	0.207
18	H	0.207
19	H	0.207
20	H	0.207

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	-45.599	0.000	0.000
y	0.000	-45.599	0.000
z	0.000	0.000	-59.646

Traceless
	x	y	z
x	7.023	0.000	0.000
y	0.000	7.023	0.000
z	0.000	0.000	-14.047

Polar
3z²-r²	-28.094
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	10.593	0.000	0.000
y	0.000	10.593	0.000
z	0.000	0.000	9.415

<r²> (average value of r²) Å²

<r²>	218.947
(<r²>)^1/2	14.797

Conformer 2 (D3)

Jump to S1C1

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-345.262250
Energy at 298.15K	-345.279274
HF Energy	-345.262250
Nuclear repulsion energy	419.335857

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3102	2981	0.00
2	A₁	3073	2953	0.00
3	A₁	1517	1458	0.00
4	A₁	1348	1295	0.00
5	A₁	1261	1212	0.00
6	A₁	992	953	0.00
7	A₁	952	915	0.00
8	A₁	788	758	0.00
9	A₁	596	573	0.00
10	A₁	98	94	0.00
11	A₂	3125	3003	0.81
12	A₂	3054	2935	119.76
13	A₂	1514	1456	11.00
14	A₂	1373	1319	0.22
15	A₂	1189	1143	0.05
16	A₂	988	950	12.60
17	A₂	809	777	0.06
18	A₂	717	689	69.58
19	E	3136	3014	111.79
19	E	3136	3014	111.77
20	E	3108	2987	3.11
20	E	3108	2987	3.11
21	E	3063	2944	137.69
21	E	3063	2944	137.66
22	E	3051	2933	0.29
22	E	3051	2933	0.29
23	E	1508	1450	18.32
23	E	1508	1450	18.31
24	E	1504	1446	0.04
24	E	1504	1446	0.04
25	E	1351	1299	8.61
25	E	1351	1299	8.61
26	E	1340	1288	0.20
26	E	1340	1288	0.20
27	E	1333	1281	0.13
27	E	1333	1281	0.13
28	E	1323	1271	1.03
28	E	1323	1271	1.03
29	E	1206	1159	0.29
29	E	1206	1159	0.29
30	E	1070	1029	30.57
30	E	1070	1029	30.57
31	E	1034	994	0.04
31	E	1034	994	0.04
32	E	891	856	0.90
32	E	891	856	0.90
33	E	833	800	8.62
33	E	833	800	8.62
34	E	583	561	0.03
34	E	583	561	0.03
35	E	416	400	0.37
35	E	416	400	0.37
36	E	332	319	0.01
36	E	332	319	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40325.7 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 38761.0 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/LANL2DZ

A	B	C
0.08584	0.08153	0.08153

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.290
N2	0.000	0.000	-1.290
C3	0.036	1.407	0.789
C4	1.200	-0.735	0.789
C5	-1.237	-0.672	0.789
C6	-0.036	1.407	-0.789
C7	-1.200	-0.735	-0.789
C8	1.237	-0.672	-0.789
H9	0.967	1.866	1.146
H10	-0.800	1.959	1.234
H11	1.133	-1.770	1.146
H12	2.096	-0.286	1.234
H13	-2.099	-0.096	1.146
H14	-1.296	-1.672	1.234
H15	-0.967	1.866	-1.146
H16	0.800	1.959	-1.234
H17	-1.133	-1.770	-1.146
H18	-2.096	-0.286	-1.234
H19	2.099	-0.096	-1.146
H20	1.296	-1.672	-1.234

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		2.5801	1.4940	1.4940	1.4940	2.5105	2.5105	2.5105	2.1066	2.1165	2.1066	2.1165	2.1066	2.1165	3.2171	3.2938	3.2171	3.2938	3.2171	3.2938
N2	2.5801		2.5105	2.5105	2.5105	1.4940	1.4940	1.4940	3.2171	3.2938	3.2171	3.2938	3.2171	3.2938	2.1066	2.1165	2.1066	2.1165	2.1066	2.1165
C3	1.4940	2.5105		2.4377	2.4377	1.5794	2.9335	2.8727	1.0971	1.0967	3.3799	2.7035	2.6359	3.3847	2.2269	2.2320	3.8992	3.3923	3.2029	3.8940
C4	1.4940	2.5105	2.4377		2.4377	2.9335	2.8727	1.5794	2.6359	3.3847	1.0971	1.0967	3.3799	2.7035	3.8992	3.3923	3.2029	3.8940	2.2269	2.2320
C5	1.4940	2.5105	2.4377	2.4377		2.8727	1.5794	2.9335	3.3799	2.7035	2.6359	3.3847	1.0971	1.0967	3.2029	3.8940	2.2269	2.2320	3.8992	3.3923
C6	2.5105	1.4940	1.5794	2.9335	2.8727		2.4377	2.4377	2.2269	2.2320	3.8992	3.3923	3.2029	3.8940	1.0971	1.0967	3.3799	2.7035	2.6359	3.3847
C7	2.5105	1.4940	2.9335	2.8727	1.5794	2.4377		2.4377	3.8992	3.3923	3.2029	3.8940	2.2269	2.2320	2.6359	3.3847	1.0971	1.0967	3.3799	2.7035
C8	2.5105	1.4940	2.8727	1.5794	2.9335	2.4377	2.4377		3.2029	3.8940	2.2269	2.2320	3.8992	3.3923	3.3799	2.7035	2.6359	3.3847	1.0971	1.0967
H9	2.1066	3.2171	1.0971	2.6359	3.3799	2.2269	3.8992	3.2029		1.7716	3.6402	2.4325	3.6402	4.2011	2.9978	2.3876	4.7835	4.4360	3.2226	4.2774
H10	2.1165	3.2938	1.0967	3.3847	2.7035	2.2320	3.3923	3.8940	1.7716		4.2011	3.6647	2.4325	3.6647	2.3876	2.9423	4.4360	3.5794	4.2774	4.8655
H11	2.1066	3.2171	3.3799	1.0971	2.6359	3.8992	3.2029	2.2269	3.6402	4.2011		1.7716	3.6402	2.4325	4.7835	4.4360	3.2226	4.2774	2.9978	2.3876
H12	2.1165	3.2938	2.7035	1.0967	3.3847	3.3923	3.8940	2.2320	2.4325	3.6647	1.7716		4.2011	3.6647	4.4360	3.5794	4.2774	4.8655	2.3876	2.9423
H13	2.1066	3.2171	2.6359	3.3799	1.0971	3.2029	2.2269	3.8992	3.6402	2.4325	3.6402	4.2011		1.7716	3.2226	4.2774	2.9978	2.3876	4.7835	4.4360
H14	2.1165	3.2938	3.3847	2.7035	1.0967	3.8940	2.2320	3.3923	4.2011	3.6647	2.4325	3.6647	1.7716		4.2774	4.8655	2.3876	2.9423	4.4360	3.5794
H15	3.2171	2.1066	2.2269	3.8992	3.2029	1.0971	2.6359	3.3799	2.9978	2.3876	4.7835	4.4360	3.2226	4.2774		1.7716	3.6402	2.4325	3.6402	4.2011
H16	3.2938	2.1165	2.2320	3.3923	3.8940	1.0967	3.3847	2.7035	2.3876	2.9423	4.4360	3.5794	4.2774	4.8655	1.7716		4.2011	3.6647	2.4325	3.6647
H17	3.2171	2.1066	3.8992	3.2029	2.2269	3.3799	1.0971	2.6359	4.7835	4.4360	3.2226	4.2774	2.9978	2.3876	3.6402	4.2011		1.7716	3.6402	2.4325
H18	3.2938	2.1165	3.3923	3.8940	2.2320	2.7035	1.0967	3.3847	4.4360	3.5794	4.2774	4.8655	2.3876	2.9423	2.4325	3.6647	1.7716		4.2011	3.6647
H19	3.2171	2.1066	3.2029	2.2269	3.8992	2.6359	3.3799	1.0971	3.2226	4.2774	2.9978	2.3876	4.7835	4.4360	3.6402	2.4325	3.6402	4.2011		1.7716
H20	3.2938	2.1165	3.8940	2.2320	3.3923	3.3847	2.7035	1.0967	4.2774	4.8655	2.3876	2.9423	4.4360	3.5794	4.2011	3.6647	2.4325	3.6647	1.7716

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.511	N1	C3	H9	107.804
N1	C3	H10	108.595	N1	C4	C8	109.511
N1	C4	H11	107.803	N1	C4	H12	108.595
N1	C5	C7	109.511	N1	C5	H13	107.803
N1	C5	H14	108.595	N2	C6	C3	109.511
N2	C6	H15	107.804	N2	C6	H16	108.595
N2	C7	C5	109.511	N2	C7	H17	107.803
N2	C7	H18	108.595	N2	C8	C4	109.511
N2	C8	H19	107.803	N2	C8	H20	108.595
C3	N1	C4	109.342	C3	N1	C5	109.342
C3	C6	H15	111.336	C3	C6	H16	111.762
C4	N1	C5	109.342	C4	C8	H19	111.336
C4	C8	H20	111.762	C5	C6	H15	97.316
C5	C6	H16	154.941	C6	N2	C7	109.342
C6	N2	C8	109.342	C6	C3	H9	111.336
C6	C3	H10	111.762	C7	N2	C8	109.342
C7	C5	H13	111.336	C7	C5	H14	111.762
C8	C4	H11	111.336	C8	C4	H12	111.762
H9	C3	H10	107.708	H11	C4	H12	107.708
H13	C5	H14	107.708	H15	C6	H16	107.708
H17	C7	H18	107.708	H19	C8	H20	107.708

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	N	-0.061
2	N	-0.061
3	C	-0.395
4	C	-0.395
5	C	-0.395
6	C	-0.395
7	C	-0.395
8	C	-0.395
9	H	0.206
10	H	0.210
11	H	0.206
12	H	0.210
13	H	0.206
14	H	0.210
15	H	0.206
16	H	0.210
17	H	0.206
18	H	0.210
19	H	0.206
20	H	0.210

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	-45.613	0.000	0.000
y	0.000	-45.613	0.000
z	0.000	0.000	-59.637

Traceless
	x	y	z
x	7.012	0.000	0.000
y	0.000	7.012	0.000
z	0.000	0.000	-14.024

Polar
3z²-r²	-28.048
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	10.595	0.000	0.000
y	0.000	10.595	0.000
z	0.000	0.000	9.414

<r²> (average value of r²) Å²

<r²>	218.797
(<r²>)^1/2	14.792

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: B3LYP/LANL2DZ

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/LANL2DZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)