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 B1B95/3-21G

	hartrees
Energy at 0K	-133.133594
Energy at 298.15K	-133.139094
HF Energy	-133.133594
Nuclear repulsion energy	70.718243

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3313	3170	12.19
2	A'	3181	3043	7.38
3	A'	3062	2929	7.59
4	A'	3013	2883	63.87
5	A'	1722	1648	34.13
6	A'	1527	1461	12.50
7	A'	1444	1381	17.34
8	A'	1424	1362	30.71
9	A'	1290	1234	62.94
10	A'	1075	1028	29.20
11	A'	928	888	13.99
12	A'	485	464	17.51
13	A"	3119	2984	11.96
14	A"	1543	1476	13.94
15	A"	1150	1100	6.63
16	A"	1110	1062	7.51
17	A"	705	675	80.29
18	A"	202	194	0.52

Unscaled Zero Point Vibrational Energy (zpe) 15146.2 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 14490.4 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 B1B95/3-21G

A	B	C
1.76397	0.32648	0.29046

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

Geometric Data calculated at B1B95/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.040	-0.625	0.000
C2	0.000	0.458	0.000
N3	1.243	0.170	0.000
H4	-0.538	-1.593	0.000
H5	-1.682	-0.542	0.884
H6	-1.682	-0.542	-0.884
H7	-0.405	1.479	0.000
H8	1.846	1.011	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5012	2.4169	1.0905	1.0957	1.0957	2.1973	3.3172
C2	1.5012		1.2757	2.1202	2.1468	2.1468	1.0981	1.9271
N3	2.4169	1.2757		2.5055	3.1368	3.1368	2.1040	1.0351
H4	1.0905	2.1202	2.5055		1.7874	1.7874	3.0745	3.5303
H5	1.0957	2.1468	3.1368	1.7874		1.7686	2.5484	3.9543
H6	1.0957	2.1468	3.1368	1.7874	1.7686		2.5484	3.9543
H7	2.1973	1.0981	2.1040	3.0745	2.5484	2.5484		2.2988
H8	3.3172	1.9271	1.0351	3.5303	3.9543	3.9543	2.2988

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	120.792	C1	C2	H7	114.533
C2	C1	H4	108.749	C2	C1	H5	110.544
C2	C1	H6	110.544	C2	N3	H8	112.601
N3	C2	H7	124.674	H4	C1	H5	109.687
H4	C1	H6	109.687	H5	C1	H6	107.619

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.657
2	C	0.048
3	N	-0.524
4	H	0.242
5	H	0.222
6	H	0.222
7	H	0.184
8	H	0.263

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

	x	y	z	Total
	-1.170	1.531	0.000	1.926
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.950	2.751	0.000
y	2.751	-17.612	0.000
z	0.000	0.000	-19.581

Traceless
	x	y	z
x	-0.354	2.751	0.000
y	2.751	1.653	0.000
z	0.000	0.000	-1.300

Polar
3z²-r²	-2.599
x²-y²	-1.338
xy	2.751
xz	0.000
yz	0.000

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

	x	y	z
x	5.322	0.352	0.000
y	0.352	3.732	0.000
z	0.000	0.000	2.380

<r²> (average value of r²) Å²

<r²>	50.202
(<r²>)^1/2	7.085

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-133.132081
Energy at 298.15K	-133.137535
HF Energy	-133.132081
Nuclear repulsion energy	70.608564

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3282	3140	20.39
2	A'	3160	3023	26.22
3	A'	3123	2988	19.45
4	A'	3066	2933	6.02
5	A'	1720	1645	26.91
6	A'	1539	1472	27.96
7	A'	1448	1385	10.02
8	A'	1445	1383	31.23
9	A'	1296	1240	100.26
10	A'	1082	1035	29.97
11	A'	909	870	3.20
12	A'	487	465	7.38
13	A"	3132	2996	7.98
14	A"	1540	1473	12.90
15	A"	1176	1125	57.97
16	A"	1113	1065	12.67
17	A"	714	683	6.11
18	A"	168	161	1.83

Unscaled Zero Point Vibrational Energy (zpe) 15198.9 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 14540.8 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 B1B95/3-21G

A	B	C
1.69229	0.32380	0.28628

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

Geometric Data calculated at B1B95/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.028	-0.622	0.000
C2	0.000	0.479	0.000
N3	1.270	0.380	0.000
H4	-0.553	-1.606	0.000
H5	-1.671	-0.539	0.882
H6	-1.671	-0.539	-0.882
H7	-0.413	1.488	0.000
H8	1.587	-0.608	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5064	2.5071	1.0928	1.0948	1.0948	2.1975	2.6157
C2	1.5064		1.2740	2.1571	2.1467	2.1467	1.0900	1.9242
N3	2.5071	1.2740		2.6958	3.2054	3.2054	2.0150	1.0379
H4	1.0928	2.1571	2.6958		1.7794	1.7794	3.0969	2.3616
H5	1.0948	2.1467	3.2054	1.7794		1.7645	2.5438	3.3767
H6	1.0948	2.1467	3.2054	1.7794	1.7645		2.5438	3.3767
H7	2.1975	1.0900	2.0150	3.0969	2.5438	2.5438		2.8974
H8	2.6157	1.9242	1.0379	2.3616	3.3767	3.3767	2.8974

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.576	C1	C2	H7	114.698
C2	C1	H4	111.188	C2	C1	H5	110.229
C2	C1	H6	110.229	C2	N3	H8	112.271
N3	C2	H7	116.726	H4	C1	H5	108.860
H4	C1	H6	108.860	H5	C1	H6	107.378

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.684
2	C	0.052
3	N	-0.527
4	H	0.213
5	H	0.235
6	H	0.235
7	H	0.221
8	H	0.255

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

	x	y	z	Total
	-1.866	-1.578	0.000	2.443
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.736	-3.376	0.000
y	-3.376	-18.886	0.000
z	0.000	0.000	-19.555

Traceless
	x	y	z
x	-1.516	-3.376	0.000
y	-3.376	1.260	0.000
z	0.000	0.000	0.256

Polar
3z²-r²	0.512
x²-y²	-1.851
xy	-3.376
xz	0.000
yz	0.000

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

	x	y	z
x	5.100	-0.221	0.000
y	-0.221	3.764	0.000
z	0.000	0.000	2.366

<r²> (average value of r²) Å²

<r²>	50.546
(<r²>)^1/2	7.110

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: B1B95/3-21G

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: B1B95/3-21G

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)