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/cc-pVDZ

	hartrees
Energy at 0K	-133.959116
Energy at 298.15K	-133.964590
HF Energy	-133.959116
Nuclear repulsion energy	70.607319

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'	3402	3299	3.53
2	A'	3138	3044	11.02
3	A'	3024	2933	12.07
4	A'	2979	2890	74.92
5	A'	1739	1687	68.02
6	A'	1438	1395	12.52
7	A'	1426	1384	25.31
8	A'	1367	1326	9.13
9	A'	1266	1228	31.86
10	A'	1052	1020	27.59
11	A'	925	897	7.00
12	A'	485	471	15.06
13	A"	3082	2989	15.27
14	A"	1448	1405	7.82
15	A"	1121	1087	7.54
16	A"	1067	1035	9.72
17	A"	680	659	45.87
18	A"	205	199	0.54

Unscaled Zero Point Vibrational Energy (zpe) 14921.2 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 14473.6 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/cc-pVDZ

A	B	C
1.76471	0.32498	0.28934

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)
C1	-1.032	-0.639	0.000
C2	0.000	0.451	0.000
N3	1.246	0.187	0.000
H4	-0.543	-1.623	0.000
H5	-1.686	-0.552	0.886
H6	-1.686	-0.552	-0.886
H7	-0.406	1.484	0.000
H8	1.791	1.061	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5010	2.4235	1.0993	1.1042	1.1042	2.2134	3.2956
C2	1.5010		1.2739	2.1441	2.1525	2.1525	1.1101	1.8923
N3	2.4235	1.2739		2.5453	3.1509	3.1509	2.1005	1.0298
H4	1.0993	2.1441	2.5453		1.7993	1.7993	3.1104	3.5571
H5	1.1042	2.1525	3.1509	1.7993		1.7716	2.5633	3.9341
H6	1.1042	2.1525	3.1509	1.7993	1.7716		2.5633	3.9341
H7	2.2134	1.1101	2.1005	3.1104	2.5633	2.5633		2.2376
H8	3.2956	1.8923	1.0298	3.5571	3.9341	3.9341	2.2376

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	121.491	C1	C2	H7	115.108
C2	C1	H4	110.127	C2	C1	H5	110.501
C2	C1	H6	110.501	C2	N3	H8	110.003
N3	C2	H7	123.401	H4	C1	H5	109.480
H4	C1	H6	109.480	H5	C1	H6	106.685

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.012
2	C	-0.046
3	N	-0.140
4	H	0.033
5	H	0.037
6	H	0.037
7	H	-0.014
8	H	0.081

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

	x	y	z	Total
	-1.280	1.281	0.000	1.811
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.476	2.303	0.000
y	2.303	-17.860	0.000
z	0.000	0.000	-19.544

Traceless
	x	y	z
x	-0.774	2.303	0.000
y	2.303	1.650	0.000
z	0.000	0.000	-0.876

Polar
3z²-r²	-1.753
x²-y²	-1.616
xy	2.303
xz	0.000
yz	0.000

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

	x	y	z
x	5.807	0.397	0.000
y	0.397	4.396	0.000
z	0.000	0.000	2.951

<r²> (average value of r²) Å²

<r²>	50.514
(<r²>)^1/2	7.107

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-133.958499
Energy at 298.15K	-133.963938
HF Energy	-133.958499
Nuclear repulsion energy	70.548277

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'	3352	3252	9.97
2	A'	3113	3019	24.49
3	A'	3049	2957	31.29
4	A'	3018	2927	11.30
5	A'	1740	1688	68.51
6	A'	1447	1403	25.55
7	A'	1419	1376	24.29
8	A'	1373	1332	4.71
9	A'	1278	1240	54.96
10	A'	1062	1030	15.60
11	A'	908	881	4.44
12	A'	484	470	6.47
13	A"	3083	2990	11.69
14	A"	1441	1398	8.32
15	A"	1141	1107	40.37
16	A"	1063	1031	7.07
17	A"	688	668	6.65
18	A"	179	174	0.91

Unscaled Zero Point Vibrational Energy (zpe) 14918.7 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 14471.2 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
1.67986	0.32461	0.28664

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)
C1	-1.020	-0.627	0.000
C2	0.000	0.480	0.000
N3	1.270	0.386	0.000
H4	-0.543	-1.620	0.000
H5	-1.676	-0.547	0.885
H6	-1.676	-0.547	-0.885
H7	-0.417	1.504	0.000
H8	1.544	-0.610	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5053	2.5037	1.1017	1.1042	1.1042	2.2148	2.5637
C2	1.5053		1.2730	2.1692	2.1552	2.1552	1.1057	1.8898
N3	2.5037	1.2730		2.7039	3.2136	3.2136	2.0233	1.0335
H4	1.1017	2.1692	2.7039		1.7938	1.7938	3.1267	2.3182
H5	1.1042	2.1552	3.2136	1.7938		1.7699	2.5639	3.3392
H6	1.1042	2.1552	3.2136	1.7938	1.7699		2.5639	3.3392
H7	2.2148	1.1057	2.0233	3.1267	2.5639	2.5639		2.8834
H8	2.5637	1.8898	1.0335	2.3182	3.3392	3.3392	2.8834

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.433	C1	C2	H7	115.189
C2	C1	H4	111.687	C2	C1	H5	110.420
C2	C1	H6	110.420	C2	N3	H8	109.603
N3	C2	H7	116.377	H4	C1	H5	108.814
H4	C1	H6	108.814	H5	C1	H6	106.529

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.004
2	C	-0.048
3	N	-0.139
4	H	0.020
5	H	0.044
6	H	0.044
7	H	0.013
8	H	0.069

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

	x	y	z	Total
	-1.832	-1.357	0.000	2.280
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.872	-2.942	0.000
y	-2.942	-19.002	0.000
z	0.000	0.000	-19.508

Traceless
	x	y	z
x	-1.617	-2.942	0.000
y	-2.942	1.188	0.000
z	0.000	0.000	0.429

Polar
3z²-r²	0.857
x²-y²	-1.870
xy	-2.942
xz	0.000
yz	0.000

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

	x	y	z
x	5.633	-0.089	0.000
y	-0.089	4.372	0.000
z	0.000	0.000	2.940

<r²> (average value of r²) Å²

<r²>	50.563
(<r²>)^1/2	7.111

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: B3LYP/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)