CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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-pVTZ

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at PBEPBEultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-133.827007
Energy at 298.15K	-133.832399
HF Energy	-133.827007
Nuclear repulsion energy	70.603626

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3302	3265	7.78
2	A'	3045	3011	20.16
3	A'	2977	2944	27.89
4	A'	2954	2921	7.95
5	A'	1663	1645	69.76
6	A'	1421	1406	29.82
7	A'	1378	1363	20.87
8	A'	1337	1322	10.24
9	A'	1233	1219	55.29
10	A'	1034	1023	16.16
11	A'	883	874	6.05
12	A'	472	467	6.50
13	A"	3014	2980	6.90
14	A"	1415	1399	9.65
15	A"	1101	1088	44.43
16	A"	1032	1021	7.16
17	A"	667	659	5.90
18	A"	179	177	0.37

Unscaled Zero Point Vibrational Energy (zpe) 14553.1 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 14390.1 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-pVTZ

A	B	C
1.67820	0.32562	0.28729

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.023	-0.618	0.000
C2	0.000	0.480	0.000
N3	1.272	0.373	0.000
H4	-0.551	-1.610	0.000
H5	-1.677	-0.532	0.882
H6	-1.677	-0.532	-0.882
H7	-0.404	1.506	0.000
H8	1.547	-0.622	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5010	2.5001	1.0985	1.1013	1.1013	2.2121	2.5701
C2	1.5010		1.2763	2.1614	2.1484	2.1484	1.1024	1.8993
N3	2.5001	1.2763		2.6938	3.2084	3.2084	2.0228	1.0327
H4	1.0985	2.1614	2.6938		1.7907	1.7907	3.1191	2.3189
H5	1.1013	2.1484	3.2084	1.7907		1.7645	2.5597	3.3435
H6	1.1013	2.1484	3.2084	1.7907	1.7645		2.5597	3.3435
H7	2.2121	1.1024	2.0228	3.1191	2.5597	2.5597		2.8870
H8	2.5701	1.8993	1.0327	2.3189	3.3435	3.3435	2.8870

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.183	C1	C2	H7	115.505
C2	C1	H4	111.563	C2	C1	H5	110.353
C2	C1	H6	110.353	C2	N3	H8	110.241
N3	C2	H7	116.312	H4	C1	H5	108.981
H4	C1	H6	108.981	H5	C1	H6	106.463

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.493
2	C	-0.081
3	N	-0.490
4	H	0.224
5	H	0.193
6	H	0.193
7	H	0.371
8	H	0.083

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

	x	y	z	Total
	-2.112	-1.399	0.000	2.534
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.715	-3.148	0.000
y	-3.148	-19.293	0.000
z	0.000	0.000	-20.084

Traceless
	x	y	z
x	-2.027	-3.148	0.000
y	-3.148	1.607	0.000
z	0.000	0.000	0.420

Polar
3z²-r²	0.840
x²-y²	-2.423
xy	-3.148
xz	0.000
yz	0.000

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

	x	y	z
x	6.951	0.237	0.000
y	0.237	5.482	0.000
z	0.000	0.000	4.258

<r²> (average value of r²) Å²

<r²>	50.828
(<r²>)^1/2	7.129

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All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)