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	-345.402052
Energy at 298.15K	-345.419196
Nuclear repulsion energy	423.897415

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'	3042	2940	0.00
2	A₁'	1516	1465	0.00
3	A₁'	1364	1318	0.00
4	A₁'	958	926	0.00
5	A₁'	808	781	0.00
6	A₁'	607	586	0.00
7	A₁"	3055	2952	0.00
8	A₁"	1273	1230	0.00
9	A₁"	1034	999	0.00
10	A₁"	92	89	0.00
11	A₂'	3078	2974	0.00
12	A₂'	1208	1167	0.00
13	A₂'	812	785	0.00
14	A₂"	3027	2925	142.57
15	A₂"	1509	1458	6.72
16	A₂"	1391	1344	2.64
17	A₂"	997	963	22.94
18	A₂"	763	738	70.17
19	E'	3086	2982	121.07
19	E'	3086	2982	121.08
20	E'	3032	2930	130.18
20	E'	3032	2930	130.20
21	E'	1507	1457	13.14
21	E'	1507	1457	13.15
22	E'	1363	1317	7.85
22	E'	1363	1317	7.85
23	E'	1335	1290	0.20
23	E'	1335	1290	0.20
24	E'	1074	1038	44.50
24	E'	1074	1038	44.50
25	E'	891	861	3.14
25	E'	891	861	3.14
26	E'	829	801	5.15
26	E'	829	801	5.15
27	E'	427	412	0.00
27	E'	427	412	0.00
28	E"	3059	2956	0.00
28	E"	3059	2956	0.00
29	E"	3023	2921	0.00
29	E"	3023	2921	0.00
30	E"	1497	1446	0.00
30	E"	1497	1446	0.00
31	E"	1352	1307	0.00
31	E"	1352	1307	0.00
32	E"	1338	1293	0.00
32	E"	1338	1293	0.00
33	E"	1209	1169	0.00
33	E"	1209	1169	0.00
34	E"	1037	1002	0.00
34	E"	1037	1002	0.00
35	E"	589	570	0.00
35	E"	589	570	0.00
36	E"	338	327	0.00
36	E"	338	327	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40253.9 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 38897.3 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
0.08848	0.08314	0.08314

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	1.288
N2	0.000	0.000	-1.288
C3	0.000	1.384	0.782
C4	1.198	-0.692	0.782
C5	-1.198	-0.692	0.782
C6	0.000	1.384	-0.782
C7	-1.198	-0.692	-0.782
C8	1.198	-0.692	-0.782
H9	0.881	1.893	1.185
H10	-0.881	1.893	1.185
H11	1.199	-1.709	1.185
H12	2.080	-0.184	1.185
H13	-2.080	-0.184	1.185
H14	-1.199	-1.709	1.185
H15	-0.881	1.893	-1.185
H16	0.881	1.893	-1.185
H17	-1.199	-1.709	-1.185
H18	-2.080	-0.184	-1.185
H19	2.080	-0.184	-1.185
H20	1.199	-1.709	-1.185

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		2.5754	1.4730	1.4730	1.4730	2.4898	2.4898	2.4898	2.0901	2.0901	2.0901	2.0901	2.0901	2.0901	3.2365	3.2365	3.2365	3.2365	3.2365	3.2365
N2	2.5754		2.4898	2.4898	2.4898	1.4730	1.4730	1.4730	3.2365	3.2365	3.2365	3.2365	3.2365	3.2365	2.0901	2.0901	2.0901	2.0901	2.0901	2.0901
C3	1.4730	2.4898		2.3963	2.3963	1.5646	2.8619	2.8619	1.0943	1.0943	3.3413	2.6349	2.6349	3.3413	2.2152	2.2152	3.8566	3.2638	3.2638	3.8566
C4	1.4730	2.4898	2.3963		2.3963	2.8619	2.8619	1.5646	2.6349	3.3413	1.0943	1.0943	3.3413	2.6349	3.8566	3.2638	3.2638	3.8566	2.2152	2.2152
C5	1.4730	2.4898	2.3963	2.3963		2.8619	1.5646	2.8619	3.3413	2.6349	2.6349	3.3413	1.0943	1.0943	3.2638	3.8566	2.2152	2.2152	3.8566	3.2638
C6	2.4898	1.4730	1.5646	2.8619	2.8619		2.3963	2.3963	2.2152	2.2152	3.8566	3.2638	3.2638	3.8566	1.0943	1.0943	3.3413	2.6349	2.6349	3.3413
C7	2.4898	1.4730	2.8619	2.8619	1.5646	2.3963		2.3963	3.8566	3.2638	3.2638	3.8566	2.2152	2.2152	2.6349	3.3413	1.0943	1.0943	3.3413	2.6349
C8	2.4898	1.4730	2.8619	1.5646	2.8619	2.3963	2.3963		3.2638	3.8566	2.2152	2.2152	3.8566	3.2638	3.3413	2.6349	2.6349	3.3413	1.0943	1.0943
H9	2.0901	3.2365	1.0943	2.6349	3.3413	2.2152	3.8566	3.2638		1.7615	3.6158	2.3975	3.6158	4.1590	2.9537	2.3710	4.7874	4.3239	3.3719	4.3239
H10	2.0901	3.2365	1.0943	3.3413	2.6349	2.2152	3.2638	3.8566	1.7615		4.1590	3.6158	2.3975	3.6158	2.3710	2.9537	4.3239	3.3719	4.3239	4.7874
H11	2.0901	3.2365	3.3413	1.0943	2.6349	3.8566	3.2638	2.2152	3.6158	4.1590		1.7615	3.6158	2.3975	4.7874	4.3239	3.3719	4.3239	2.9537	2.3710
H12	2.0901	3.2365	2.6349	1.0943	3.3413	3.2638	3.8566	2.2152	2.3975	3.6158	1.7615		4.1590	3.6158	4.3239	3.3719	4.3239	4.7874	2.3710	2.9537
H13	2.0901	3.2365	2.6349	3.3413	1.0943	3.2638	2.2152	3.8566	3.6158	2.3975	3.6158	4.1590		1.7615	3.3719	4.3239	2.9537	2.3710	4.7874	4.3239
H14	2.0901	3.2365	3.3413	2.6349	1.0943	3.8566	2.2152	3.2638	4.1590	3.6158	2.3975	3.6158	1.7615		4.3239	4.7874	2.3710	2.9537	4.3239	3.3719
H15	3.2365	2.0901	2.2152	3.8566	3.2638	1.0943	2.6349	3.3413	2.9537	2.3710	4.7874	4.3239	3.3719	4.3239		1.7615	3.6158	2.3975	3.6158	4.1590
H16	3.2365	2.0901	2.2152	3.2638	3.8566	1.0943	3.3413	2.6349	2.3710	2.9537	4.3239	3.3719	4.3239	4.7874	1.7615		4.1590	3.6158	2.3975	3.6158
H17	3.2365	2.0901	3.8566	3.2638	2.2152	3.3413	1.0943	2.6349	4.7874	4.3239	3.3719	4.3239	2.9537	2.3710	3.6158	4.1590		1.7615	3.6158	2.3975
H18	3.2365	2.0901	3.2638	3.8566	2.2152	2.6349	1.0943	3.3413	4.3239	3.3719	4.3239	4.7874	2.3710	2.9537	2.3975	3.6158	1.7615		4.1590	3.6158
H19	3.2365	2.0901	3.2638	2.2152	3.8566	2.6349	3.3413	1.0943	3.3719	4.3239	2.9537	2.3710	4.7874	4.3239	3.6158	2.3975	3.6158	4.1590		1.7615
H20	3.2365	2.0901	3.8566	2.2152	3.2638	3.3413	2.6349	1.0943	4.3239	4.7874	2.3710	2.9537	4.3239	3.3719	4.1590	3.6158	2.3975	3.6158	1.7615

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.068	N1	C3	H9	108.096
N1	C3	H10	108.096	N1	C4	C8	110.068
N1	C4	H11	108.096	N1	C4	H12	108.096
N1	C5	C7	110.068	N1	C5	H13	108.096
N1	C5	H14	108.096	N2	C6	C3	110.068
N2	C6	H15	108.096	N2	C6	H16	108.096
N2	C7	C5	110.068	N2	C7	H17	108.096
N2	C7	H18	108.096	N2	C8	C4	110.068
N2	C8	H19	108.096	N2	C8	H20	108.096
C3	N1	C4	108.868	C3	N1	C5	108.868
C3	C6	H15	111.620	C3	C6	H16	111.620
C4	N1	C5	108.868	C4	C8	H19	111.620
C4	C8	H20	111.620	C5	C6	H15	101.646
C5	C6	H16	151.138	C6	N2	C7	108.868
C6	N2	C8	108.868	C6	C3	H9	111.620
C6	C3	H10	111.620	C7	N2	C8	108.868
C7	C5	H13	111.620	C7	C5	H14	111.620
C8	C4	H11	111.620	C8	C4	H12	111.620
H9	C3	H10	107.188	H11	C4	H12	107.188
H13	C5	H14	107.188	H15	C6	H16	107.188
H17	C7	H18	107.188	H19	C8	H20	107.188

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.229
2	N	-0.229
3	C	-0.347
4	C	-0.347
5	C	-0.347
6	C	-0.347
7	C	-0.347
8	C	-0.347
9	H	0.212
10	H	0.212
11	H	0.212
12	H	0.212
13	H	0.212
14	H	0.212
15	H	0.212
16	H	0.212
17	H	0.212
18	H	0.212
19	H	0.212
20	H	0.212

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	-47.389	0.000	0.000
y	0.000	-47.389	0.000
z	0.000	0.000	-58.397

Traceless
	x	y	z
x	5.504	0.000	0.000
y	0.000	5.504	0.000
z	0.000	0.000	-11.007

Polar
3z²-r²	-22.015
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	11.600	0.000	0.000
y	0.000	11.600	0.000
z	0.000	0.000	10.224

<r²> (average value of r²) Å²

<r²>	215.206
(<r²>)^1/2	14.670

Conformer 2 (D3)

Jump to S1C1

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-345.402043
Energy at 298.15K	-345.419168
HF Energy	-345.402043
Nuclear repulsion energy	423.901047

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	3055	2952	0.00
2	A₁	3042	2940	0.00
3	A₁	1517	1466	0.00
4	A₁	1364	1318	0.00
5	A₁	1273	1230	0.00
6	A₁	1033	999	0.00
7	A₁	958	926	0.00
8	A₁	808	781	0.00
9	A₁	607	586	0.00
10	A₁	84	81	0.00
11	A₂	3078	2974	0.01
12	A₂	3027	2925	142.61
13	A₂	1509	1458	6.72
14	A₂	1391	1344	2.66
15	A₂	1207	1166	0.00
16	A₂	996	963	23.05
17	A₂	810	783	0.00
18	A₂	763	737	70.06
19	E	3086	2982	120.79
19	E	3086	2982	120.81
20	E	3059	2956	0.03
20	E	3059	2956	0.03
21	E	3033	2930	130.44
21	E	3033	2930	130.45
22	E	3023	2922	0.00
22	E	3023	2922	0.00
23	E	1507	1456	13.16
23	E	1507	1456	13.16
24	E	1496	1446	0.00
24	E	1496	1446	0.00
25	E	1362	1317	7.84
25	E	1362	1317	7.84
26	E	1352	1306	0.00
26	E	1352	1306	0.00
27	E	1338	1293	0.00
27	E	1338	1293	0.00
28	E	1335	1290	0.18
28	E	1335	1290	0.18
29	E	1210	1169	0.00
29	E	1210	1169	0.00
30	E	1074	1038	44.48
30	E	1074	1038	44.48
31	E	1037	1002	0.00
31	E	1037	1002	0.00
32	E	891	861	3.11
32	E	891	861	3.11
33	E	829	802	5.22
33	E	829	802	5.22
34	E	589	569	0.00
34	E	589	569	0.00
35	E	426	412	0.00
35	E	426	412	0.00
36	E	337	325	0.00
36	E	337	325	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40245.1 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 38888.8 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
0.08848	0.08315	0.08315

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	1.288
N2	0.000	0.000	-1.288
C3	-0.000	1.384	0.782
C4	1.198	-0.691	0.782
C5	-1.198	-0.692	0.782
C6	0.000	1.384	-0.782
C7	-1.198	-0.691	-0.782
C8	1.198	-0.692	-0.782
H9	0.880	1.894	1.186
H10	-0.882	1.892	1.185
H11	1.200	-1.709	1.186
H12	2.080	-0.182	1.185
H13	-2.080	-0.185	1.186
H14	-1.198	-1.710	1.185
H15	-0.880	1.894	-1.186
H16	0.882	1.892	-1.185
H17	-1.200	-1.709	-1.186
H18	-2.080	-0.182	-1.185
H19	2.080	-0.185	-1.186
H20	1.198	-1.710	-1.185

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		2.5752	1.4729	1.4729	1.4729	2.4896	2.4896	2.4896	2.0903	2.0900	2.0903	2.0900	2.0903	2.0900	3.2369	3.2359	3.2369	3.2359	3.2369	3.2359
N2	2.5752		2.4896	2.4896	2.4896	1.4729	1.4729	1.4729	3.2369	3.2359	3.2369	3.2359	3.2369	3.2359	2.0903	2.0900	2.0903	2.0900	2.0903	2.0900
C3	1.4729	2.4896		2.3964	2.3964	1.5645	2.8615	2.8622	1.0943	1.0943	3.3414	2.6345	2.6356	3.3413	2.2152	2.2151	3.8567	3.2626	3.2651	3.8566
C4	1.4729	2.4896	2.3964		2.3964	2.8615	2.8622	1.5645	2.6356	3.3413	1.0943	1.0943	3.3414	2.6345	3.8567	3.2626	3.2651	3.8566	2.2152	2.2151
C5	1.4729	2.4896	2.3964	2.3964		2.8622	1.5645	2.8615	3.3414	2.6345	2.6356	3.3413	1.0943	1.0943	3.2651	3.8566	2.2152	2.2151	3.8567	3.2626
C6	2.4896	1.4729	1.5645	2.8615	2.8622		2.3964	2.3964	2.2152	2.2151	3.8567	3.2626	3.2651	3.8566	1.0943	1.0943	3.3414	2.6345	2.6356	3.3413
C7	2.4896	1.4729	2.8615	2.8622	1.5645	2.3964		2.3964	3.8567	3.2626	3.2651	3.8566	2.2152	2.2151	2.6356	3.3413	1.0943	1.0943	3.3414	2.6345
C8	2.4896	1.4729	2.8622	1.5645	2.8615	2.3964	2.3964		3.2651	3.8566	2.2152	2.2151	3.8567	3.2626	3.3414	2.6345	2.6356	3.3413	1.0943	1.0943
H9	2.0903	3.2369	1.0943	2.6356	3.3414	2.2152	3.8567	3.2651		1.7614	3.6163	2.3978	3.6163	4.1592	2.9531	2.3709	4.7881	4.3229	3.3744	4.3250
H10	2.0900	3.2359	1.0943	3.3413	2.6345	2.2151	3.2626	3.8566	1.7614		4.1592	3.6157	2.3978	3.6157	2.3709	2.9540	4.3229	3.3697	4.3250	4.7869
H11	2.0903	3.2369	3.3414	1.0943	2.6356	3.8567	3.2651	2.2152	3.6163	4.1592		1.7614	3.6163	2.3978	4.7881	4.3229	3.3744	4.3250	2.9531	2.3709
H12	2.0900	3.2359	2.6345	1.0943	3.3413	3.2626	3.8566	2.2151	2.3978	3.6157	1.7614		4.1592	3.6157	4.3229	3.3697	4.3250	4.7869	2.3709	2.9540
H13	2.0903	3.2369	2.6356	3.3414	1.0943	3.2651	2.2152	3.8567	3.6163	2.3978	3.6163	4.1592		1.7614	3.3744	4.3250	2.9531	2.3709	4.7881	4.3229
H14	2.0900	3.2359	3.3413	2.6345	1.0943	3.8566	2.2151	3.2626	4.1592	3.6157	2.3978	3.6157	1.7614		4.3250	4.7869	2.3709	2.9540	4.3229	3.3697
H15	3.2369	2.0903	2.2152	3.8567	3.2651	1.0943	2.6356	3.3414	2.9531	2.3709	4.7881	4.3229	3.3744	4.3250		1.7614	3.6163	2.3978	3.6163	4.1592
H16	3.2359	2.0900	2.2151	3.2626	3.8566	1.0943	3.3413	2.6345	2.3709	2.9540	4.3229	3.3697	4.3250	4.7869	1.7614		4.1592	3.6157	2.3978	3.6157
H17	3.2369	2.0903	3.8567	3.2651	2.2152	3.3414	1.0943	2.6356	4.7881	4.3229	3.3744	4.3250	2.9531	2.3709	3.6163	4.1592		1.7614	3.6163	2.3978
H18	3.2359	2.0900	3.2626	3.8566	2.2151	2.6345	1.0943	3.3413	4.3229	3.3697	4.3250	4.7869	2.3709	2.9540	2.3978	3.6157	1.7614		4.1592	3.6157
H19	3.2369	2.0903	3.2651	2.2152	3.8567	2.6356	3.3414	1.0943	3.3744	4.3250	2.9531	2.3709	4.7881	4.3229	3.6163	2.3978	3.6163	4.1592		1.7614
H20	3.2359	2.0900	3.8566	2.2151	3.2626	3.3413	2.6345	1.0943	4.3250	4.7869	2.3709	2.9540	4.3229	3.3697	4.1592	3.6157	2.3978	3.6157	1.7614

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.064	N1	C3	H9	108.116
N1	C3	H10	108.091	N1	C4	C8	110.064
N1	C4	H11	108.116	N1	C4	H12	108.091
N1	C5	C7	110.064	N1	C5	H13	108.116
N1	C5	H14	108.091	N2	C6	C3	110.064
N2	C6	H15	108.116	N2	C6	H16	108.091
N2	C7	C5	110.064	N2	C7	H17	108.116
N2	C7	H18	108.091	N2	C8	C4	110.064
N2	C8	H19	108.116	N2	C8	H20	108.091
C3	N1	C4	108.872	C3	N1	C5	108.872
C3	C6	H15	111.623	C3	C6	H16	111.617
C4	N1	C5	108.872	C4	C8	H19	111.623
C4	C8	H20	111.617	C5	C6	H15	101.708
C5	C6	H16	151.089	C6	N2	C7	108.872
C6	N2	C8	108.872	C6	C3	H9	111.623
C6	C3	H10	111.617	C7	N2	C8	108.872
C7	C5	H13	111.623	C7	C5	H14	111.617
C8	C4	H11	111.623	C8	C4	H12	111.617
H9	C3	H10	107.176	H11	C4	H12	107.176
H13	C5	H14	107.176	H15	C6	H16	107.176
H17	C7	H18	107.176	H19	C8	H20	107.176

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.229
2	N	-0.229
3	C	-0.347
4	C	-0.347
5	C	-0.347
6	C	-0.347
7	C	-0.347
8	C	-0.347
9	H	0.212
10	H	0.211
11	H	0.212
12	H	0.211
13	H	0.212
14	H	0.211
15	H	0.212
16	H	0.211
17	H	0.212
18	H	0.211
19	H	0.212
20	H	0.211

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	-47.388	0.000	0.000
y	0.000	-47.388	0.000
z	0.000	0.000	-58.396

Traceless
	x	y	z
x	5.504	0.000	0.000
y	0.000	5.504	0.000
z	0.000	0.000	-11.008

Polar
3z²-r²	-22.017
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	11.600	0.000	0.000
y	0.000	11.601	0.000
z	0.000	0.000	10.223

<r²> (average value of r²) Å²

<r²>	215.205
(<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)