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 wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-345.342495
Energy at 298.15K
HF Energy	-345.342495
Nuclear repulsion energy	426.586058

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3069	2934	0.00
2	A₁'	1509	1443	0.00
3	A₁'	1366	1306	0.00
4	A₁'	982	939	0.00
5	A₁'	834	797	0.00
6	A₁'	583	557	0.00
7	A₁"	3092	2956	0.00
8	A₁"	1265	1209	0.00
9	A₁"	1025	980	0.00
10	A₁"	45i	43i	0.00
11	A₂'	3114	2977	0.00
12	A₂'	1199	1147	0.00
13	A₂'	806	770	0.00
14	A₂"	3056	2922	109.08
15	A₂"	1498	1432	8.19
16	A₂"	1389	1328	2.89
17	A₂"	1009	964	22.16
18	A₂"	788	753	68.98
19	E'	3120	2982	89.65
19	E'	3120	2982	90.18
20	E'	3063	2928	119.05
20	E'	3063	2928	119.05
21	E'	1496	1430	11.62
21	E'	1496	1430	11.69
22	E'	1367	1307	13.99
22	E'	1367	1307	14.05
23	E'	1331	1273	0.32
23	E'	1331	1273	0.31
24	E'	1114	1065	42.31
24	E'	1114	1065	42.26
25	E'	909	869	3.39
25	E'	909	869	3.42
26	E'	831	794	3.97
26	E'	831	794	4.00
27	E'	431	412	0.02
27	E'	431	412	0.01
28	E"	3094	2958	0.00
28	E"	3094	2958	0.00
29	E"	3054	2920	0.00
29	E"	3054	2920	0.00
30	E"	1483	1418	0.00
30	E"	1483	1418	0.00
31	E"	1358	1298	0.00
31	E"	1358	1298	0.00
32	E"	1331	1272	0.00
32	E"	1331	1272	0.00
33	E"	1215	1162	0.00
33	E"	1215	1162	0.00
34	E"	1064	1017	0.00
34	E"	1064	1017	0.00
35	E"	594	568	0.00
35	E"	594	568	0.00
36	E"	332	317	0.00
36	E"	332	317	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40454.0 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 38674.0 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 wB97X-D/cc-pVTZ

A	B	C
0.08954	0.08429	0.08429

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.274
N2	0.000	0.000	-1.274
C3	0.000	1.375	0.778
C4	1.190	-0.687	0.778
C5	-1.190	-0.687	0.778
C6	0.000	1.375	-0.778
C7	-1.190	-0.687	-0.778
C8	1.190	-0.687	-0.778
H9	0.879	1.883	1.178
H10	-0.879	1.883	1.178
H11	1.191	-1.703	1.178
H12	2.070	-0.180	1.178
H13	-2.070	-0.180	1.178
H14	-1.191	-1.703	1.178
H15	-0.879	1.883	-1.178
H16	0.879	1.883	-1.178
H17	-1.191	-1.703	-1.178
H18	-2.070	-0.180	-1.178
H19	2.070	-0.180	-1.178
H20	1.191	-1.703	-1.178

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		2.5485	1.4614	1.4614	1.4614	2.4703	2.4703	2.4703	2.0800	2.0800	2.0800	2.0800	2.0800	2.0800	3.2139	3.2139	3.2139	3.2139	3.2139	3.2139
N2	2.5485		2.4703	2.4703	2.4703	1.4614	1.4614	1.4614	3.2139	3.2139	3.2139	3.2139	3.2139	3.2139	2.0800	2.0800	2.0800	2.0800	2.0800	2.0800
C3	1.4614	2.4703		2.3810	2.3810	1.5564	2.8445	2.8445	1.0911	1.0911	3.3238	2.6194	2.6194	3.3238	2.2037	2.2037	3.8358	3.2445	3.2445	3.8358
C4	1.4614	2.4703	2.3810		2.3810	2.8445	2.8445	1.5564	2.6194	3.3238	1.0911	1.0911	3.3238	2.6194	3.8358	3.2445	3.2445	3.8358	2.2037	2.2037
C5	1.4614	2.4703	2.3810	2.3810		2.8445	1.5564	2.8445	3.3238	2.6194	2.6194	3.3238	1.0911	1.0911	3.2445	3.8358	2.2037	2.2037	3.8358	3.2445
C6	2.4703	1.4614	1.5564	2.8445	2.8445		2.3810	2.3810	2.2037	2.2037	3.8358	3.2445	3.2445	3.8358	1.0911	1.0911	3.3238	2.6194	2.6194	3.3238
C7	2.4703	1.4614	2.8445	2.8445	1.5564	2.3810		2.3810	3.8358	3.2445	3.2445	3.8358	2.2037	2.2037	2.6194	3.3238	1.0911	1.0911	3.3238	2.6194
C8	2.4703	1.4614	2.8445	1.5564	2.8445	2.3810	2.3810		3.2445	3.8358	2.2037	2.2037	3.8358	3.2445	3.3238	2.6194	2.6194	3.3238	1.0911	1.0911
H9	2.0800	3.2139	1.0911	2.6194	3.3238	2.2037	3.8358	3.2445		1.7583	3.5988	2.3816	3.5988	4.1400	2.9392	2.3553	4.7631	4.3011	3.3496	4.3011
H10	2.0800	3.2139	1.0911	3.3238	2.6194	2.2037	3.2445	3.8358	1.7583		4.1400	3.5988	2.3816	3.5988	2.3553	2.9392	4.3011	3.3496	4.3011	4.7631
H11	2.0800	3.2139	3.3238	1.0911	2.6194	3.8358	3.2445	2.2037	3.5988	4.1400		1.7583	3.5988	2.3816	4.7631	4.3011	3.3496	4.3011	2.9392	2.3553
H12	2.0800	3.2139	2.6194	1.0911	3.3238	3.2445	3.8358	2.2037	2.3816	3.5988	1.7583		4.1400	3.5988	4.3011	3.3496	4.3011	4.7631	2.3553	2.9392
H13	2.0800	3.2139	2.6194	3.3238	1.0911	3.2445	2.2037	3.8358	3.5988	2.3816	3.5988	4.1400		1.7583	3.3496	4.3011	2.9392	2.3553	4.7631	4.3011
H14	2.0800	3.2139	3.3238	2.6194	1.0911	3.8358	2.2037	3.2445	4.1400	3.5988	2.3816	3.5988	1.7583		4.3011	4.7631	2.3553	2.9392	4.3011	3.3496
H15	3.2139	2.0800	2.2037	3.8358	3.2445	1.0911	2.6194	3.3238	2.9392	2.3553	4.7631	4.3011	3.3496	4.3011		1.7583	3.5988	2.3816	3.5988	4.1400
H16	3.2139	2.0800	2.2037	3.2445	3.8358	1.0911	3.3238	2.6194	2.3553	2.9392	4.3011	3.3496	4.3011	4.7631	1.7583		4.1400	3.5988	2.3816	3.5988
H17	3.2139	2.0800	3.8358	3.2445	2.2037	3.3238	1.0911	2.6194	4.7631	4.3011	3.3496	4.3011	2.9392	2.3553	3.5988	4.1400		1.7583	3.5988	2.3816
H18	3.2139	2.0800	3.2445	3.8358	2.2037	2.6194	1.0911	3.3238	4.3011	3.3496	4.3011	4.7631	2.3553	2.9392	2.3816	3.5988	1.7583		4.1400	3.5988
H19	3.2139	2.0800	3.2445	2.2037	3.8358	2.6194	3.3238	1.0911	3.3496	4.3011	2.9392	2.3553	4.7631	4.3011	3.5988	2.3816	3.5988	4.1400		1.7583
H20	3.2139	2.0800	3.8358	2.2037	3.2445	3.3238	2.6194	1.0911	4.3011	4.7631	2.3553	2.9392	4.3011	3.3496	4.1400	3.5988	2.3816	3.5988	1.7583

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.842	N1	C3	H9	108.280
N1	C3	H10	108.280	N1	C4	C8	109.842
N1	C4	H11	108.280	N1	C4	H12	108.280
N1	C5	C7	109.842	N1	C5	H13	108.280
N1	C5	H14	108.280	N2	C6	C3	109.842
N2	C6	H15	108.280	N2	C6	H16	108.280
N2	C7	C5	109.842	N2	C7	H17	108.280
N2	C7	H18	108.280	N2	C8	C4	109.842
N2	C8	H19	108.280	N2	C8	H20	108.280
C3	N1	C4	109.098	C3	N1	C5	109.098
C3	C6	H15	111.474	C3	C6	H16	111.474
C4	N1	C5	109.098	C4	C8	H19	111.474
C4	C8	H20	111.474	C5	C6	H15	101.570
C5	C6	H16	151.045	C6	N2	C7	109.098
C6	N2	C8	109.098	C6	C3	H9	111.474
C6	C3	H10	111.474	C7	N2	C8	109.098
C7	C5	H13	111.474	C7	C5	H14	111.474
C8	C4	H11	111.474	C8	C4	H12	111.474
H9	C3	H10	107.366	H11	C4	H12	107.366
H13	C5	H14	107.366	H15	C6	H16	107.366
H17	C7	H18	107.366	H19	C8	H20	107.366

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.181
2	N	-0.181
3	C	-0.120
4	C	-0.120
5	C	-0.120
6	C	-0.120
7	C	-0.120
8	C	-0.120
9	H	0.090
10	H	0.090
11	H	0.090
12	H	0.090
13	H	0.090
14	H	0.090
15	H	0.090
16	H	0.090
17	H	0.090
18	H	0.090
19	H	0.090
20	H	0.090

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	-46.796	0.000	0.000
y	0.000	-46.796	0.000
z	0.000	0.000	-57.381

Traceless
	x	y	z
x	5.292	0.000	0.000
y	0.000	5.292	0.000
z	0.000	0.000	-10.585

Polar
3z²-r²	-21.170
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	11.892	0.000	0.000
y	0.000	11.891	0.000
z	0.000	0.000	10.836

<r²> (average value of r²) Å²

<r²>	212.443
(<r²>)^1/2	14.575

Conformer 2 (D3)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-345.342580
Energy at 298.15K	-345.359770
HF Energy	-345.342580
Nuclear repulsion energy	426.587003

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3092	2956	0.00
2	A₁	3069	2934	0.00
3	A₁	1519	1452	0.00
4	A₁	1371	1310	0.00
5	A₁	1268	1212	0.00
6	A₁	1033	988	0.00
7	A₁	984	940	0.00
8	A₁	833	797	0.00
9	A₁	579	553	0.00
10	A₁	52	49	0.00
11	A₂	3114	2977	0.14
12	A₂	3056	2921	108.48
13	A₂	1507	1441	8.33
14	A₂	1393	1332	2.73
15	A₂	1204	1151	0.02
16	A₂	1009	964	22.12
17	A₂	817	781	0.53
18	A₂	788	753	67.99
19	E	3120	2982	89.05
19	E	3120	2982	89.57
20	E	3094	2958	0.45
20	E	3094	2958	0.45
21	E	3063	2928	118.85
21	E	3063	2928	118.84
22	E	3054	2920	0.13
22	E	3054	2920	0.13
23	E	1504	1438	11.52
23	E	1504	1438	11.60
24	E	1491	1426	0.00
24	E	1491	1426	0.00
25	E	1372	1312	10.82
25	E	1372	1312	10.84
26	E	1360	1300	2.10
26	E	1360	1300	2.07
27	E	1338	1280	0.74
27	E	1338	1280	0.74
28	E	1331	1273	0.01
28	E	1331	1273	0.01
29	E	1218	1164	0.00
29	E	1218	1164	0.00
30	E	1114	1065	42.36
30	E	1114	1065	42.32
31	E	1067	1020	0.00
31	E	1067	1020	0.00
32	E	911	871	3.50
32	E	911	871	3.53
33	E	841	804	4.06
33	E	841	804	4.04
34	E	596	570	0.00
34	E	596	570	0.00
35	E	435	416	0.01
35	E	435	416	0.01
36	E	340	325	0.00
36	E	340	325	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40592.0 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 38806.0 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 wB97X-D/cc-pVTZ

A	B	C
0.08956	0.08430	0.08430

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.279
N2	0.000	0.000	-1.279
C3	-0.001	1.376	0.776
C4	1.192	-0.687	0.776
C5	-1.191	-0.689	0.776
C6	0.001	1.376	-0.776
C7	-1.192	-0.687	-0.776
C8	1.191	-0.689	-0.776
H9	0.877	1.885	1.176
H10	-0.882	1.882	1.174
H11	1.194	-1.702	1.176
H12	2.071	-0.178	1.174
H13	-2.071	-0.183	1.176
H14	-1.189	-1.705	1.174
H15	-0.877	1.885	-1.176
H16	0.882	1.882	-1.174
H17	-1.194	-1.702	-1.176
H18	-2.071	-0.178	-1.174
H19	2.071	-0.183	-1.176
H20	1.189	-1.705	-1.174

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		2.5571	1.4647	1.4647	1.4647	2.4728	2.4728	2.4728	2.0820	2.0811	2.0820	2.0811	2.0820	2.0811	3.2167	3.2149	3.2167	3.2149	3.2167	3.2149
N2	2.5571		2.4728	2.4728	2.4728	1.4647	1.4647	1.4647	3.2167	3.2149	3.2167	3.2149	3.2167	3.2149	2.0820	2.0811	2.0820	2.0811	2.0820	2.0811
C3	1.4647	2.4728		2.3830	2.3830	1.5522	2.8432	2.8447	1.0910	1.0911	3.3261	2.6199	2.6223	3.3256	2.1993	2.1997	3.8352	3.2407	3.2455	3.8352
C4	1.4647	2.4728	2.3830		2.3830	2.8432	2.8447	1.5522	2.6223	3.3256	1.0910	1.0911	3.3261	2.6199	3.8352	3.2407	3.2455	3.8352	2.1993	2.1997
C5	1.4647	2.4728	2.3830	2.3830		2.8447	1.5522	2.8432	3.3261	2.6199	2.6223	3.3256	1.0910	1.0911	3.2455	3.8352	2.1993	2.1997	3.8352	3.2407
C6	2.4728	1.4647	1.5522	2.8432	2.8447		2.3830	2.3830	2.1993	2.1997	3.8352	3.2407	3.2455	3.8352	1.0910	1.0911	3.3261	2.6199	2.6223	3.3256
C7	2.4728	1.4647	2.8432	2.8447	1.5522	2.3830		2.3830	3.8352	3.2407	3.2455	3.8352	2.1993	2.1997	2.6223	3.3256	1.0910	1.0911	3.3261	2.6199
C8	2.4728	1.4647	2.8447	1.5522	2.8432	2.3830	2.3830		3.2455	3.8352	2.1993	2.1997	3.8352	3.2407	3.3261	2.6199	2.6223	3.3256	1.0910	1.0911
H9	2.0820	3.2167	1.0910	2.6223	3.3261	2.1993	3.8352	3.2455		1.7588	3.6017	2.3835	3.6017	4.1423	2.9337	2.3497	4.7635	4.2975	3.3514	4.3019
H10	2.0811	3.2149	1.0911	3.3256	2.6199	2.1997	3.2407	3.8352	1.7588		4.1423	3.6000	2.3835	3.6000	2.3497	2.9364	4.2975	3.3425	4.3019	4.7611
H11	2.0820	3.2167	3.3261	1.0910	2.6223	3.8352	3.2455	2.1993	3.6017	4.1423		1.7588	3.6017	2.3835	4.7635	4.2975	3.3514	4.3019	2.9337	2.3497
H12	2.0811	3.2149	2.6199	1.0911	3.3256	3.2407	3.8352	2.1997	2.3835	3.6000	1.7588		4.1423	3.6000	4.2975	3.3425	4.3019	4.7611	2.3497	2.9364
H13	2.0820	3.2167	2.6223	3.3261	1.0910	3.2455	2.1993	3.8352	3.6017	2.3835	3.6017	4.1423		1.7588	3.3514	4.3019	2.9337	2.3497	4.7635	4.2975
H14	2.0811	3.2149	3.3256	2.6199	1.0911	3.8352	2.1997	3.2407	4.1423	3.6000	2.3835	3.6000	1.7588		4.3019	4.7611	2.3497	2.9364	4.2975	3.3425
H15	3.2167	2.0820	2.1993	3.8352	3.2455	1.0910	2.6223	3.3261	2.9337	2.3497	4.7635	4.2975	3.3514	4.3019		1.7588	3.6017	2.3835	3.6017	4.1423
H16	3.2149	2.0811	2.1997	3.2407	3.8352	1.0911	3.3256	2.6199	2.3497	2.9364	4.2975	3.3425	4.3019	4.7611	1.7588		4.1423	3.6000	2.3835	3.6000
H17	3.2167	2.0820	3.8352	3.2455	2.1993	3.3261	1.0910	2.6223	4.7635	4.2975	3.3514	4.3019	2.9337	2.3497	3.6017	4.1423		1.7588	3.6017	2.3835
H18	3.2149	2.0811	3.2407	3.8352	2.1997	2.6199	1.0911	3.3256	4.2975	3.3425	4.3019	4.7611	2.3497	2.9364	2.3835	3.6000	1.7588		4.1423	3.6000
H19	3.2167	2.0820	3.2455	2.1993	3.8352	2.6223	3.3261	1.0910	3.3514	4.3019	2.9337	2.3497	4.7635	4.2975	3.6017	2.3835	3.6017	4.1423		1.7588
H20	3.2149	2.0811	3.8352	2.1997	3.2407	3.3256	2.6199	1.0911	4.3019	4.7611	2.3497	2.9364	4.2975	3.3425	4.1423	3.6000	2.3835	3.6000	1.7588

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.062	N1	C3	H9	108.217
N1	C3	H10	108.142	N1	C4	C8	110.062
N1	C4	H11	108.217	N1	C4	H12	108.142
N1	C5	C7	110.062	N1	C5	H13	108.217
N1	C5	H14	108.142	N2	C6	C3	110.062
N2	C6	H15	108.217	N2	C6	H16	108.142
N2	C7	C5	110.062	N2	C7	H17	108.217
N2	C7	H18	108.142	N2	C8	C4	110.062
N2	C8	H19	108.217	N2	C8	H20	108.142
C3	N1	C4	108.874	C3	N1	C5	108.874
C3	C6	H15	111.423	C3	C6	H16	111.450
C4	N1	C5	108.874	C4	C8	H19	111.423
C4	C8	H20	111.450	C5	C6	H15	101.624
C5	C6	H16	150.941	C6	N2	C7	108.874
C6	N2	C8	108.874	C6	C3	H9	111.423
C6	C3	H10	111.450	C7	N2	C8	108.874
C7	C5	H13	111.423	C7	C5	H14	111.450
C8	C4	H11	111.423	C8	C4	H12	111.450
H9	C3	H10	107.414	H11	C4	H12	107.414
H13	C5	H14	107.414	H15	C6	H16	107.414
H17	C7	H18	107.414	H19	C8	H20	107.414

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.182
2	N	-0.182
3	C	-0.120
4	C	-0.120
5	C	-0.120
6	C	-0.120
7	C	-0.120
8	C	-0.120
9	H	0.089
10	H	0.091
11	H	0.089
12	H	0.091
13	H	0.089
14	H	0.091
15	H	0.089
16	H	0.091
17	H	0.089
18	H	0.091
19	H	0.089
20	H	0.091

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	-46.794	0.000	0.000
y	0.000	-46.794	0.000
z	0.000	0.000	-57.410

Traceless
	x	y	z
x	5.308	0.000	0.000
y	0.000	5.308	0.000
z	0.000	0.000	-10.616

Polar
3z²-r²	-21.232
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	11.891	0.000	0.001
y	0.000	11.890	0.000
z	0.001	0.000	10.829

<r²> (average value of r²) Å²

<r²>	212.417
(<r²>)^1/2	14.575

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: wB97X-D/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: wB97X-D/cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)