CCCBDB calculation results Page

using model chemistry: TPSSh/cc-pVTZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS trans	¹A^'
1	2	no	C1 gauche	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

CS trans

¹A^'

C1 gauche

¹A

Conformer 1 (CS trans)

Jump to S1C2

Energy calculated at TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-135.231813
Energy at 298.15K	-135.239915
HF Energy	-135.231813
Nuclear repulsion energy	82.695585

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 TPSSh/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3453	3344	2.67
2	A'	3075	2978	56.05
3	A'	3029	2933	32.82
4	A'	3010	2914	27.79
5	A'	1665	1612	18.11
6	A'	1514	1466	1.69
7	A'	1496	1448	0.05
8	A'	1411	1366	4.78
9	A'	1377	1333	14.91
10	A'	1147	1110	9.55
11	A'	1055	1022	25.40
12	A'	894	865	63.59
13	A'	853	826	104.71
14	A'	386	374	6.16
15	A"	3530	3418	0.30
16	A"	3085	2987	69.44
17	A"	3054	2957	2.44
18	A"	1503	1455	6.53
19	A"	1391	1347	0.02
20	A"	1272	1232	0.13
21	A"	999	968	0.93
22	A"	768	744	0.91
23	A"	276	267	27.02
24	A"	243	236	15.53

Unscaled Zero Point Vibrational Energy (zpe) 20241.4 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 19599.7 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 TPSSh/cc-pVTZ

A	B	C
1.06749	0.29118	0.26015

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.310	-0.093	0.000
C2	0.000	0.573	0.000
C3	1.216	-0.348	0.000
H4	2.154	0.218	0.000
H5	1.220	-0.994	0.883
H6	1.220	-0.994	-0.883
H7	0.031	1.230	-0.874
H8	0.031	1.230	0.874
H9	-1.392	-0.691	0.815
H10	-1.392	-0.691	-0.815

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4698	2.5395	3.4786	2.8270	2.8270	2.0772	2.0772	1.0138	1.0138
C2	1.4698		1.5258	2.1834	2.1733	2.1733	1.0940	1.0940	2.0492	2.0492
C3	2.5395	1.5258		1.0957	1.0941	1.0941	2.1584	2.1584	2.7545	2.7545
H4	3.4786	2.1834	1.0957		1.7674	1.7674	2.5089	2.5089	3.7510	3.7510
H5	2.8270	2.1733	1.0941	1.7674		1.7658	3.0735	2.5218	2.6305	3.1301
H6	2.8270	2.1733	1.0941	1.7674	1.7658		2.5218	3.0735	3.1301	2.6305
H7	2.0772	1.0940	2.1584	2.5089	3.0735	2.5218		1.7481	2.9272	2.3916
H8	2.0772	1.0940	2.1584	2.5089	2.5218	3.0735	1.7481		2.3916	2.9272
H9	1.0138	2.0492	2.7545	3.7510	2.6305	3.1301	2.9272	2.3916		1.6297
H10	1.0138	2.0492	2.7545	3.7510	3.1301	2.6305	2.3916	2.9272	1.6297

picture of Ethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.923	N1	C2	H7	107.326
N1	C2	H8	107.326	C2	N1	H9	109.835
C2	N1	H10	109.835	C2	C3	H4	111.744
C2	C3	H5	111.031	C2	C3	H6	111.031
C3	C2	H7	109.860	C3	C2	H8	109.860
H4	C3	H5	107.621	H4	C3	H6	107.621
H5	C3	H6	107.604	H7	C2	H8	106.062
H9	N1	H10	106.977

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.309
2	C	-0.031
3	C	-0.219
4	H	0.062
5	H	0.064
6	H	0.064
7	H	0.069
8	H	0.069
9	H	0.116
10	H	0.116

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.862	-0.873	0.000	1.227
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.778	0.089	0.000
y	0.089	5.127	0.000
z	0.000	0.000	4.919

<r²> (average value of r²) Å²

<r²>	58.712
(<r²>)^1/2	7.662

Conformer 2 (C1 gauche)

Jump to S1C1