CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/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/cc-pVDZ

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-133.778658
Energy at 298.15K	-133.784031
HF Energy	-133.778658
Nuclear repulsion energy	70.189875

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3253	3234	14.53
2	A'	3061	3043	18.90
3	A'	2977	2960	32.89
4	A'	2957	2939	11.13
5	A'	1686	1676	62.84
6	A'	1395	1387	26.97
7	A'	1375	1367	25.36
8	A'	1317	1310	7.39
9	A'	1234	1227	49.29
10	A'	1031	1025	14.34
11	A'	886	881	6.22
12	A'	466	463	5.85
13	A"	3030	3013	7.63
14	A"	1390	1382	8.95
15	A"	1104	1098	40.02
16	A"	1020	1014	5.62
17	A"	662	658	4.52
18	A"	178	177	1.20

Unscaled Zero Point Vibrational Energy (zpe) 14510.2 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 14426.0 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/cc-pVDZ

A	B	C
1.66915	0.32149	0.28404

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.026	-0.624	0.000
C2	0.000	0.478	0.000
N3	1.279	0.385	0.000
H4	-0.552	-1.626	0.000
H5	-1.688	-0.540	0.889
H6	-1.688	-0.540	-0.889
H7	-0.416	1.512	0.000
H8	1.542	-0.625	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5055	2.5163	1.1088	1.1114	1.1114	2.2209	2.5681
C2	1.5055		1.2829	2.1753	2.1621	2.1621	1.1142	1.8960
N3	2.5163	1.2829		2.7197	3.2325	3.2325	2.0357	1.0433
H4	1.1088	2.1753	2.7197		1.8056	1.8056	3.1408	2.3210
H5	1.1114	2.1621	3.2325	1.8056		1.7779	2.5724	3.3510
H6	1.1114	2.1621	3.2325	1.8056	1.7779		2.5724	3.3510
H7	2.2209	1.1142	2.0357	3.1408	2.5724	2.5724		2.8981
H8	2.5681	1.8960	1.0433	2.3210	3.3510	3.3510	2.8981

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.788	C1	C2	H7	115.131
C2	C1	H4	111.725	C2	C1	H5	110.522
C2	C1	H6	110.522	C2	N3	H8	108.754
N3	C2	H7	116.081	H4	C1	H5	108.829
H4	C1	H6	108.829	H5	C1	H6	106.239

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.045
2	C	-0.062
3	N	-0.138
4	H	0.033
5	H	0.058
6	H	0.058
7	H	0.025
8	H	0.072

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

	x	y	z	Total
	-1.813	-1.336	0.000	2.252
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.779	-2.826	0.000
y	-2.826	-18.973	0.000
z	0.000	0.000	-19.536

Traceless
	x	y	z
x	-1.525	-2.826	0.000
y	-2.826	1.185	0.000
z	0.000	0.000	0.340

Polar
3z²-r²	0.680
x²-y²	-1.806
xy	-2.826
xz	0.000
yz	0.000

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

	x	y	z
x	5.820	-0.038	0.000
y	-0.038	4.553	0.000
z	0.000	0.000	2.996

<r²> (average value of r²) Å²

<r²>	50.895
(<r²>)^1/2	7.134

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All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)