CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	CS NH down	¹A^'

State

Conformation

minimum conformation

conformer description

state description

yes

CS NH down

¹A^'

Conformer 1 (CS NH up)

Jump to S1C2

Vibrational Frequencies calculated at PBEPBEultrafine/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at PBEPBEultrafine/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at PBEPBEultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-133.792953
Energy at 298.15K	-133.798335
HF Energy	-133.792953
Nuclear repulsion energy	70.258702

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 PBEPBEultrafine/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3298	3278	9.40
2	A'	3061	3042	21.08
3	A'	2994	2976	28.80
4	A'	2958	2940	8.18
5	A'	1667	1657	71.15
6	A'	1395	1386	32.35
7	A'	1373	1365	18.12
8	A'	1314	1306	10.29
9	A'	1231	1223	49.17
10	A'	1031	1024	14.46
11	A'	884	879	5.95
12	A'	471	468	6.43
13	A"	3030	3011	7.48
14	A"	1389	1381	9.56
15	A"	1096	1090	45.68
16	A"	1016	1009	6.31
17	A"	659	655	5.65
18	A"	180	179	0.36

Unscaled Zero Point Vibrational Energy (zpe) 14523.2 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 14434.6 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 PBEPBEultrafine/aug-cc-pVDZ

A	B	C
1.66252	0.32263	0.28471

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.029	-0.618	0.000
C2	0.000	0.481	0.000
N3	1.279	0.373	0.000
H4	-0.555	-1.617	0.000
H5	-1.686	-0.529	0.888
H6	-1.686	-0.529	-0.888
H7	-0.403	1.515	0.000
H8	1.547	-0.629	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5054	2.5121	1.1058	1.1085	1.1085	2.2226	2.5762
C2	1.5054		1.2840	2.1706	2.1567	2.1567	1.1096	1.9043
N3	2.5121	1.2840		2.7072	3.2243	3.2243	2.0333	1.0373
H4	1.1058	2.1706	2.7072		1.8032	1.8032	3.1358	2.3234
H5	1.1085	2.1567	3.2243	1.8032		1.7767	2.5712	3.3545
H6	1.1085	2.1567	3.2243	1.8032	1.7767		2.5712	3.3545
H7	2.2226	1.1096	2.0333	3.1358	2.5712	2.5712		2.8983
H8	2.5762	1.9043	1.0373	2.3234	3.3545	3.3545	2.8983

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.293	C1	C2	H7	115.582
C2	C1	H4	111.541	C2	C1	H5	110.271
C2	C1	H6	110.271	C2	N3	H8	109.785
N3	C2	H7	116.125	H4	C1	H5	109.045
H4	C1	H6	109.045	H5	C1	H6	106.527

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.577
2	C	0.624
3	N	-0.286
4	H	-0.264
5	H	-0.106
6	H	-0.106
7	H	-0.394
8	H	-0.045

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

	x	y	z	Total
	-2.139	-1.396	0.000	2.554
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.842	-3.165	0.000
y	-3.165	-19.338	0.000
z	0.000	0.000	-20.150

Traceless
	x	y	z
x	-2.098	-3.165	0.000
y	-3.165	1.658	0.000
z	0.000	0.000	0.440

Polar
3z²-r²	0.880
x²-y²	-2.504
xy	-3.165
xz	0.000
yz	0.000

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

	x	y	z
x	7.004	0.241	0.000
y	0.241	5.496	0.000
z	0.000	0.000	4.264

<r²> (average value of r²) Å²

<r²>	51.226
(<r²>)^1/2	7.157

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All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)