CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS NH up	¹A^'
1	2	no	CS NH down	¹A^'

Conformer 1 (CS NH up)

Jump to S1C2

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-24.187546
Energy at 298.15K	-24.192942
HF Energy	-24.187546
Nuclear repulsion energy	39.962862

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3441	3323	6.65
2	A'	3149	3041	24.83
3	A'	3042	2937	19.57
4	A'	3004	2901	85.96
5	A'	1710	1652	79.10
6	A'	1471	1420	14.75
7	A'	1433	1383	22.25
8	A'	1379	1332	11.14
9	A'	1276	1232	28.26
10	A'	1060	1023	19.06
11	A'	916	885	7.22
12	A'	470	454	17.64
13	A"	3094	2988	34.27
14	A"	1477	1427	13.74
15	A"	1108	1070	2.98
16	A"	1067	1030	13.21
17	A"	670	647	73.58
18	A"	179	173	1.69

Unscaled Zero Point Vibrational Energy (zpe) 14972.7 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 14459.2 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/CEP-31G*

A	B	C
1.73969	0.31684	0.28237

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.049	-0.647	0.000
C2	0.000	0.456	0.000
N3	1.264	0.190	0.000
H4	-0.557	-1.632	0.000
H5	-1.700	-0.558	0.890
H6	-1.700	-0.558	-0.890
H7	-0.397	1.494	0.000
H8	1.799	1.071	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5220	2.4589	1.1013	1.1063	1.1063	2.2374	3.3259
C2	1.5220		1.2915	2.1617	2.1699	2.1699	1.1109	1.9013
N3	2.4589	1.2915		2.5757	3.1829	3.1829	2.1118	1.0316
H4	1.1013	2.1617	2.5757		1.8036	1.8036	3.1301	3.5862
H5	1.1063	2.1699	3.1829	1.8036		1.7801	2.5876	3.9606
H6	1.1063	2.1699	3.1829	1.8036	1.7801		2.5876	3.9606
H7	2.2374	1.1109	2.1118	3.1301	2.5876	2.5876		2.2367
H8	3.3259	1.9013	1.0316	3.5862	3.9606	3.9606	2.2367

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	121.627	C1	C2	H7	115.495
C2	C1	H4	109.940	C2	C1	H5	110.296
C2	C1	H6	110.296	C2	N3	H8	109.350
N3	C2	H7	122.878	H4	C1	H5	109.567
H4	C1	H6	109.567	H5	C1	H6	107.128

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.334
2	C	-0.459
3	N	-0.123
4	H	0.183
5	H	0.147
6	H	0.147
7	H	0.196
8	H	0.243

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

	x	y	z	Total
	-1.666	1.510	0.000	2.249
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.653	2.460	0.000
y	2.460	-17.196	0.000
z	0.000	0.000	-19.614

Traceless
	x	y	z
x	-1.248	2.460	0.000
y	2.460	2.438	0.000
z	0.000	0.000	-1.189

Polar
3z²-r²	-2.379
x²-y²	-2.458
xy	2.460
xz	0.000
yz	0.000

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

	x	y	z
x	5.730	0.471	0.000
y	0.471	4.038	0.000
z	0.000	0.000	2.890

<r²> (average value of r²) Å²

<r²>	44.556
(<r²>)^1/2	6.675

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-24.186937
Energy at 298.15K	-24.192315
HF Energy	-24.186937
Nuclear repulsion energy	39.997561

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3404	3288	11.31
2	A'	3123	3015	55.83
3	A'	3084	2979	23.00
4	A'	3036	2932	14.59
5	A'	1707	1648	80.00
6	A'	1477	1427	30.89
7	A'	1422	1374	19.93
8	A'	1389	1341	5.16
9	A'	1283	1239	40.23
10	A'	1058	1022	20.74
11	A'	898	867	4.84
12	A'	471	454	7.84
13	A"	3096	2990	27.23
14	A"	1472	1421	11.47
15	A"	1143	1103	50.49
16	A"	1060	1024	8.36
17	A"	671	648	5.37
18	A"	167	162	0.58

Unscaled Zero Point Vibrational Energy (zpe) 14980.4 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 14466.6 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 B3LYP/CEP-31G*

A	B	C
1.65002	0.31657	0.27966

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.036	-0.635	0.000
C2	0.000	0.489	0.000
N3	1.288	0.387	0.000
H4	-0.552	-1.628	0.000
H5	-1.689	-0.554	0.889
H6	-1.689	-0.554	-0.889
H7	-0.410	1.516	0.000
H8	1.544	-0.614	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5294	2.5390	1.1043	1.1061	1.1061	2.2407	2.5803
C2	1.5294		1.2916	2.1881	2.1753	2.1753	1.1051	1.8979
N3	2.5390	1.2916		2.7286	3.2460	3.2460	2.0380	1.0339
H4	1.1043	2.1881	2.7286		1.7991	1.7991	3.1469	2.3283
H5	1.1061	2.1753	3.2460	1.7991		1.7786	2.5907	3.3536
H6	1.1061	2.1753	3.2460	1.7991	1.7786		2.5907	3.3536
H7	2.2407	1.1051	2.0380	3.1469	2.5907	2.5907		2.8902
H8	2.5803	1.8979	1.0339	2.3283	3.3536	3.3536	2.8902

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.122	C1	C2	H7	115.595
C2	C1	H4	111.338	C2	C1	H5	110.222
C2	C1	H6	110.222	C2	N3	H8	108.892
N3	C2	H7	116.283	H4	C1	H5	108.960
H4	C1	H6	108.960	H5	C1	H6	107.027

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.352
2	C	-0.466
3	N	-0.069
4	H	0.146
5	H	0.158
6	H	0.158
7	H	0.204
8	H	0.220

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

	x	y	z	Total
	-2.242	-1.521	0.000	2.709
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.193	-3.551	0.000
y	-3.551	-18.637	0.000
z	0.000	0.000	-19.605

Traceless
	x	y	z
x	-2.072	-3.551	0.000
y	-3.551	1.762	0.000
z	0.000	0.000	0.310

Polar
3z²-r²	0.620
x²-y²	-2.556
xy	-3.551
xz	0.000
yz	0.000

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

	x	y	z
x	5.572	0.079	0.000
y	0.079	4.119	0.000
z	0.000	0.000	2.906

<r²> (average value of r²) Å²

<r²>	44.364
(<r²>)^1/2	6.661

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: B3LYP/CEP-31G*

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

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All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: B3LYP/CEP-31G*

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)