CCCBDB calculation results Page

using model chemistry: BLYP/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 BLYP/cc-pVTZ

	hartrees
Energy at 0K	-135.150961
Energy at 298.15K	-135.159016
Nuclear repulsion energy	82.083024

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 BLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3360	3350	3.97
2	A'	2997	2988	55.65
3	A'	2950	2941	34.70
4	A'	2940	2932	27.50
5	A'	1621	1616	16.67
6	A'	1470	1466	1.79
7	A'	1452	1447	0.10
8	A'	1370	1366	3.27
9	A'	1344	1340	14.31
10	A'	1112	1108	9.44
11	A'	1004	1001	19.12
12	A'	873	871	85.47
13	A'	815	813	93.91
14	A'	389	388	5.72
15	A"	3434	3424	0.69
16	A"	3005	2996	63.83
17	A"	2970	2961	6.61
18	A"	1459	1455	6.64
19	A"	1354	1350	0.01
20	A"	1240	1236	0.14
21	A"	984	981	0.66
22	A"	763	761	1.00
23	A"	276	275	27.00
24	A"	241	240	13.25

Unscaled Zero Point Vibrational Energy (zpe) 19711.3 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 19652.2 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 BLYP/cc-pVTZ

A	B	C
1.05943	0.28544	0.25541

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.323	-0.086	0.000
C2	0.000	0.576	0.000
C3	1.228	-0.356	0.000
H4	2.167	0.216	0.000
H5	1.229	-1.004	0.888
H6	1.229	-1.004	-0.888
H7	0.038	1.235	-0.878
H8	0.038	1.235	0.878
H9	-1.404	-0.697	0.816
H10	-1.404	-0.697	-0.816

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4792	2.5651	3.5026	2.8538	2.8538	2.0901	2.0901	1.0225	1.0225
C2	1.4792		1.5415	2.1962	2.1895	2.1895	1.0989	1.0989	2.0635	2.0635
C3	2.5651	1.5415		1.0994	1.0987	1.0987	2.1724	2.1724	2.7767	2.7767
H4	3.5026	2.1962	1.0994		1.7761	1.7761	2.5180	2.5180	3.7750	3.7750
H5	2.8538	2.1895	1.0987	1.7761		1.7752	3.0903	2.5359	2.6523	3.1513
H6	2.8538	2.1895	1.0987	1.7761	1.7752		2.5359	3.0903	3.1513	2.6523
H7	2.0901	1.0989	2.1724	2.5180	3.0903	2.5359		1.7570	2.9468	2.4120
H8	2.0901	1.0989	2.1724	2.5180	2.5359	3.0903	1.7570		2.4120	2.9468
H9	1.0225	2.0635	2.7767	3.7750	2.6523	3.1513	2.9468	2.4120		1.6312
H10	1.0225	2.0635	2.7767	3.7750	3.1513	2.6523	2.4120	2.9468	1.6312

picture of Ethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.225	N1	C2	H7	107.414
N1	C2	H8	107.414	C2	N1	H9	109.793
C2	N1	H10	109.793	C2	C3	H4	111.425
C2	C3	H5	110.938	C2	C3	H6	110.938
C3	C2	H7	109.577	C3	C2	H8	109.577
H4	C3	H5	107.803	H4	C3	H6	107.803
H5	C3	H6	107.775	H7	C2	H8	106.149
H9	N1	H10	105.809

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	N	-0.300
2	C	-0.071
3	C	-0.262
4	H	0.075
5	H	0.077
6	H	0.077
7	H	0.084
8	H	0.084
9	H	0.119
10	H	0.119

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

	x	y	z	Total
	0.809	-0.856	0.000	1.178
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	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	59.770
(<r²>)^1/2	7.731

Conformer 2 (C1 gauche)

Jump to S1C1