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/cc-pVTZ

	hartrees
Energy at 0K	-133.930527
Energy at 298.15K	-133.935995
HF Energy	-133.930527
Nuclear repulsion energy	71.259958

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3471	3323	0.50
2	A'	3155	3019	10.57
3	A'	3043	2912	10.11
4	A'	3007	2878	66.17
5	A'	1748	1673	74.12
6	A'	1463	1400	15.02
7	A'	1430	1369	23.09
8	A'	1379	1319	12.45
9	A'	1268	1214	31.85
10	A'	1056	1011	32.58
11	A'	928	889	7.30
12	A'	483	462	17.49
13	A"	3100	2967	12.38
14	A"	1470	1407	8.47
15	A"	1132	1084	5.68
16	A"	1071	1025	12.51
17	A"	679	650	50.57
18	A"	196	187	1.25

Unscaled Zero Point Vibrational Energy (zpe) 15038.8 cm^-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 14393.7 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/cc-pVTZ

A	B	C
1.80785	0.32998	0.29410

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

Geometric Data calculated at B1B95/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.026	-0.632	0.000
C2	0.000	0.446	0.000
N3	1.236	0.185	0.000
H4	-0.547	-1.606	0.000
H5	-1.671	-0.543	0.876
H6	-1.671	-0.543	-0.876
H7	-0.389	1.471	0.000
H8	1.784	1.043	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4883	2.4057	1.0862	1.0912	1.0912	2.1971	3.2718
C2	1.4883		1.2633	2.1237	2.1303	2.1303	1.0962	1.8815
N3	2.4057	1.2633		2.5275	3.1227	3.1227	2.0720	1.0178
H4	1.0862	2.1237	2.5275		1.7784	1.7784	3.0811	3.5287
H5	1.0912	2.1303	3.1227	1.7784		1.7513	2.5429	3.9017
H6	1.0912	2.1303	3.1227	1.7784	1.7513		2.5429	3.9017
H7	2.1971	1.0962	2.0720	3.0811	2.5429	2.5429		2.2148
H8	3.2718	1.8815	1.0178	3.5287	3.9017	3.9017	2.2148

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	121.705	C1	C2	H7	115.612
C2	C1	H4	110.177	C2	C1	H5	110.408
C2	C1	H6	110.408	C2	N3	H8	110.675
N3	C2	H7	122.682	H4	C1	H5	109.524
H4	C1	H6	109.524	H5	C1	H6	106.735

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.297
2	C	-0.044
3	N	-0.246
4	H	0.125
5	H	0.117
6	H	0.117
7	H	0.079
8	H	0.150

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

	x	y	z	Total
	-1.444	1.330	0.000	1.963
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.667	2.430	0.000
y	2.430	-17.756	0.000
z	0.000	0.000	-19.713

Traceless
	x	y	z
x	-0.932	2.430	0.000
y	2.430	1.934	0.000
z	0.000	0.000	-1.002

Polar
3z²-r²	-2.004
x²-y²	-1.911
xy	2.430
xz	0.000
yz	0.000

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

	x	y	z
x	6.157	0.356	0.000
y	0.356	4.741	0.000
z	0.000	0.000	3.519

<r²> (average value of r²) Å²

<r²>	49.918
(<r²>)^1/2	7.065

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at B1B95/cc-pVTZ

	hartrees
Energy at 0K	-133.928057
Energy at 298.15K	-133.933519
HF Energy	-133.928057
Nuclear repulsion energy	71.305160

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3441	3293	4.17
2	A'	3141	3007	23.60
3	A'	3079	2947	28.88
4	A'	3047	2917	8.05
5	A'	1758	1682	72.20
6	A'	1476	1412	26.91
7	A'	1429	1368	23.76
8	A'	1391	1331	7.19
9	A'	1280	1225	61.48
10	A'	1071	1025	19.88
11	A'	917	878	4.93
12	A'	486	465	7.46
13	A"	3112	2979	9.65
14	A"	1469	1406	9.24
15	A"	1153	1103	45.24
16	A"	1076	1030	9.53
17	A"	695	665	7.48
18	A"	182	174	0.42

Unscaled Zero Point Vibrational Energy (zpe) 15101.0 cm^-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 14453.2 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 B1B95/cc-pVTZ

A	B	C
1.70264	0.33244	0.29304

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

Geometric Data calculated at B1B95/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.011	-0.617	0.000
C2	0.000	0.480	0.000
N3	1.257	0.373	0.000
H4	-0.536	-1.596	0.000
H5	-1.657	-0.537	0.875
H6	-1.657	-0.537	-0.875
H7	-0.405	1.493	0.000
H8	1.527	-0.611	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4920	2.4743	1.0877	1.0902	1.0902	2.1958	2.5382
C2	1.4920		1.2611	2.1438	2.1324	2.1324	1.0911	1.8766
N3	2.4743	1.2611		2.6624	3.1755	3.1755	2.0038	1.0200
H4	1.0877	2.1438	2.6624		1.7723	1.7723	3.0918	2.2863
H5	1.0902	2.1324	3.1755	1.7723		1.7490	2.5414	3.3031
H6	1.0902	2.1324	3.1755	1.7723	1.7490		2.5414	3.3031
H7	2.1958	1.0911	2.0038	3.0918	2.5414	2.5414		2.8563
H8	2.5382	1.8766	1.0200	2.2863	3.3031	3.3031	2.8563

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.787	C1	C2	H7	115.566
C2	C1	H4	111.445	C2	C1	H5	110.369
C2	C1	H6	110.369	C2	N3	H8	110.261
N3	C2	H7	116.647	H4	C1	H5	108.927
H4	C1	H6	108.927	H5	C1	H6	106.669

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.319
2	C	-0.044
3	N	-0.269
4	H	0.109
5	H	0.121
6	H	0.121
7	H	0.139
8	H	0.142

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

	x	y	z	Total
	-2.017	-1.395	0.000	2.452
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.137	-3.097	0.000
y	-3.097	-18.856	0.000
z	0.000	0.000	-19.650

Traceless
	x	y	z
x	-1.884	-3.097	0.000
y	-3.097	1.537	0.000
z	0.000	0.000	0.347

Polar
3z²-r²	0.694
x²-y²	-2.280
xy	-3.097
xz	0.000
yz	0.000

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

	x	y	z
x	5.989	0.033	0.000
y	0.033	4.686	0.000
z	0.000	0.000	3.493

<r²> (average value of r²) Å²

<r²>	49.777
(<r²>)^1/2	7.055

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: B1B95/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)