CCCBDB calculation results Page

using model chemistry: B3LYP/cc-pVDZ

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 B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-135.176877
Energy at 298.15K	-135.185065
Nuclear repulsion energy	82.397546

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3438	3334	2.86
2	A'	3086	2993	47.22
3	A'	3021	2930	36.24
4	A'	3011	2921	29.41
5	A'	1651	1601	14.28
6	A'	1479	1435	1.10
7	A'	1458	1414	0.07
8	A'	1393	1351	8.84
9	A'	1368	1327	17.25
10	A'	1152	1118	8.24
11	A'	1068	1036	31.43
12	A'	906	879	89.42
13	A'	874	848	64.72
14	A'	401	389	5.32
15	A"	3510	3404	0.94
16	A"	3088	2995	60.39
17	A"	3051	2960	9.93
18	A"	1465	1421	7.03
19	A"	1385	1344	0.00
20	A"	1263	1225	0.12
21	A"	1007	977	1.13
22	A"	780	757	1.18
23	A"	313	304	34.26
24	A"	259	251	8.63

Unscaled Zero Point Vibrational Energy (zpe) 20212.6 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 19606.2 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 B3LYP/cc-pVDZ

A	B	C
1.05855	0.29012	0.25914

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.314	-0.075	0.000
C2	0.000	0.574	0.000
C3	1.213	-0.362	0.000
H4	2.163	0.201	0.000
H5	1.211	-1.015	0.891
H6	1.211	-1.015	-0.891
H7	0.046	1.239	-0.881
H8	0.046	1.239	0.881
H9	-1.381	-0.697	0.811
H10	-1.381	-0.697	-0.811

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4654	2.5432	3.4874	2.8369	2.8369	2.0862	2.0862	1.0240	1.0240
C2	1.4654		1.5327	2.1949	2.1873	2.1873	1.1047	1.1047	2.0443	2.0443
C3	2.5432	1.5327		1.1039	1.1044	1.1044	2.1686	2.1686	2.7382	2.7382
H4	3.4874	2.1949	1.1039		1.7828	1.7828	2.5169	2.5169	3.7442	3.7442
H5	2.8369	2.1873	1.1044	1.7828		1.7820	3.0944	2.5369	2.6117	3.1163
H6	2.8369	2.1873	1.1044	1.7828	1.7820		2.5369	3.0944	3.1163	2.6117
H7	2.0862	1.1047	2.1686	2.5169	3.0944	2.5369		1.7620	2.9404	2.4058
H8	2.0862	1.1047	2.1686	2.5169	2.5369	3.0944	1.7620		2.4058	2.9404
H9	1.0240	2.0443	2.7382	3.7442	2.6117	3.1163	2.9404	2.4058		1.6218
H10	1.0240	2.0443	2.7382	3.7442	3.1163	2.6117	2.4058	2.9404	1.6218

picture of Ethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.031	N1	C2	H7	107.706
N1	C2	H8	107.706	C2	N1	H9	109.126
C2	N1	H10	109.126	C2	C3	H4	111.669
C2	C3	H5	111.040	C2	C3	H6	111.040
C3	C2	H7	109.552	C3	C2	H8	109.552
H4	C3	H5	107.669	H4	C3	H6	107.669
H5	C3	H6	107.567	H7	C2	H8	105.792
H9	N1	H10	104.727

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	-0.180
2	C	0.014
3	C	-0.036
4	H	0.012
5	H	0.012
6	H	0.012
7	H	0.017
8	H	0.017
9	H	0.067
10	H	0.067

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

	x	y	z	Total
	0.772	-0.932	0.000	1.211
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	5.294	-0.003	0.013
y	-0.003	4.653	-0.138
z	0.013	-0.138	4.261

<r²> (average value of r²) Å²

<r²>	58.888
(<r²>)^1/2	7.674

Conformer 2 (C1 gauche)

Jump to S1C1