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/6-31G*

	hartrees
Energy at 0K	-133.952468
Energy at 298.15K	-133.957935
HF Energy	-133.952468
Nuclear repulsion energy	70.730393

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3416	3281	7.76
2	A'	3155	3030	12.61
3	A'	3043	2922	13.45
4	A'	3011	2891	70.57
5	A'	1747	1678	65.85
6	A'	1501	1441	11.35
7	A'	1458	1400	21.65
8	A'	1413	1357	10.37
9	A'	1292	1240	35.38
10	A'	1070	1028	24.86
11	A'	931	894	8.00
12	A'	490	470	16.33
13	A"	3093	2971	18.35
14	A"	1508	1448	8.24
15	A"	1133	1088	8.31
16	A"	1089	1045	11.99
17	A"	684	657	53.71
18	A"	198	190	1.06

Unscaled Zero Point Vibrational Energy (zpe) 15116.6 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 14516.5 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/6-31G*

A	B	C
1.77798	0.32519	0.28972

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.033	-0.637	0.000
C2	0.000	0.451	0.000
N3	1.246	0.187	0.000
H4	-0.548	-1.616	0.000
H5	-1.682	-0.553	0.882
H6	-1.682	-0.553	-0.882
H7	-0.400	1.478	0.000
H8	1.794	1.054	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5009	2.4236	1.0928	1.0980	1.0980	2.2081	3.2945
C2	1.5009		1.2734	2.1387	2.1482	2.1482	1.1021	1.8923
N3	2.4236	1.2734		2.5432	3.1461	3.1461	2.0919	1.0258
H4	1.0928	2.1387	2.5432		1.7878	1.7878	3.0978	3.5515
H5	1.0980	2.1482	3.1461	1.7878		1.7633	2.5582	3.9295
H6	1.0980	2.1482	3.1461	1.7878	1.7633		2.5582	3.9295
H7	2.2081	1.1021	2.0919	3.0978	2.5582	2.5582		2.2344
H8	3.2945	1.8923	1.0258	3.5515	3.9295	3.9295	2.2344

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	121.539	C1	C2	H7	115.193
C2	C1	H4	110.098	C2	C1	H5	110.543
C2	C1	H6	110.543	C2	N3	H8	110.306
N3	C2	H7	123.269	H4	C1	H5	109.382
H4	C1	H6	109.382	H5	C1	H6	106.827

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.481
2	C	0.089
3	N	-0.510
4	H	0.178
5	H	0.161
6	H	0.161
7	H	0.116
8	H	0.286

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

	x	y	z	Total
	-1.399	1.396	0.000	1.976
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.498	2.503	0.000
y	2.503	-17.562	0.000
z	0.000	0.000	-19.513

Traceless
	x	y	z
x	-0.960	2.503	0.000
y	2.503	1.943	0.000
z	0.000	0.000	-0.983

Polar
3z²-r²	-1.966
x²-y²	-1.935
xy	2.503
xz	0.000
yz	0.000

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

	x	y	z
x	5.615	0.349	0.000
y	0.349	4.080	0.000
z	0.000	0.000	2.706

<r²> (average value of r²) Å²

<r²>	50.363
(<r²>)^1/2	7.097

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-133.951974
Energy at 298.15K	-133.957415
HF Energy	-133.951974
Nuclear repulsion energy	70.651793

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3373	3239	14.17
2	A'	3127	3002	33.08
3	A'	3087	2964	28.31
4	A'	3038	2917	9.86
5	A'	1746	1677	65.47
6	A'	1509	1449	24.08
7	A'	1448	1390	22.80
8	A'	1421	1365	3.89
9	A'	1301	1249	58.78
10	A'	1077	1035	19.02
11	A'	914	878	3.53
12	A'	493	473	7.21
13	A"	3096	2973	14.27
14	A"	1501	1441	7.81
15	A"	1156	1111	41.55
16	A"	1087	1044	11.57
17	A"	691	663	9.81
18	A"	177	170	0.83

Unscaled Zero Point Vibrational Energy (zpe) 15120.2 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 14519.9 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/6-31G*

A	B	C
1.69083	0.32456	0.28679

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.022	-0.627	0.000
C2	0.000	0.480	0.000
N3	1.269	0.386	0.000
H4	-0.547	-1.614	0.000
H5	-1.672	-0.549	0.881
H6	-1.672	-0.549	-0.881
H7	-0.412	1.497	0.000
H8	1.549	-0.605	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5066	2.5045	1.0955	1.0979	1.0979	2.2096	2.5701
C2	1.5066		1.2726	2.1646	2.1523	2.1523	1.0970	1.8909
N3	2.5045	1.2726		2.7010	3.2096	3.2096	2.0154	1.0291
H4	1.0955	2.1646	2.7010		1.7824	1.7824	3.1140	2.3255
H5	1.0979	2.1523	3.2096	1.7824		1.7618	2.5594	3.3394
H6	1.0979	2.1523	3.2096	1.7824	1.7618		2.5594	3.3394
H7	2.2096	1.0970	2.0154	3.1140	2.5594	2.5594		2.8743
H8	2.5701	1.8909	1.0291	2.3255	3.3394	3.3394	2.8743

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.424	C1	C2	H7	115.237
C2	C1	H4	111.611	C2	C1	H5	110.478
C2	C1	H6	110.478	C2	N3	H8	110.022
N3	C2	H7	116.339	H4	C1	H5	108.705
H4	C1	H6	108.705	H5	C1	H6	106.715

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.494
2	C	0.087
3	N	-0.505
4	H	0.154
5	H	0.171
6	H	0.171
7	H	0.140
8	H	0.276

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

	x	y	z	Total
	-1.980	-1.458	0.000	2.459
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.990	-3.157	0.000
y	-3.157	-18.864	0.000
z	0.000	0.000	-19.483

Traceless
	x	y	z
x	-1.816	-3.157	0.000
y	-3.157	1.372	0.000
z	0.000	0.000	0.444

Polar
3z²-r²	0.889
x²-y²	-2.125
xy	-3.157
xz	0.000
yz	0.000

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

	x	y	z
x	5.451	-0.125	0.000
y	-0.125	4.107	0.000
z	0.000	0.000	2.698

<r²> (average value of r²) Å²

<r²>	50.500
(<r²>)^1/2	7.106

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: B3LYP/6-31G*

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/6-31G*

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)