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 HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-133.129641
Energy at 298.15K	-133.135228
HF Energy	-133.129641
Nuclear repulsion energy	71.559398

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 HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3714	3360	2.83
2	A'	3265	2954	19.77
3	A'	3176	2873	52.89
4	A'	3155	2854	17.21
5	A'	1883	1703	106.77
6	A'	1587	1436	12.77
7	A'	1556	1407	33.75
8	A'	1513	1369	9.59
9	A'	1370	1239	24.40
10	A'	1145	1036	28.68
11	A'	975	882	6.95
12	A'	522	472	20.90
13	A"	3204	2898	24.87
14	A"	1596	1444	7.86
15	A"	1245	1126	2.22
16	A"	1166	1055	19.63
17	A"	741	670	56.08
18	A"	199	180	3.35

Unscaled Zero Point Vibrational Energy (zpe) 16005.9 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 14479.0 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 HF/daug-cc-pVTZ

A	B	C
1.84820	0.32942	0.29462

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.019	-0.653	0.000
C2	0.000	0.443	0.000
N3	1.228	0.214	0.000
H4	-0.534	-1.618	0.000
H5	-1.657	-0.568	0.873
H6	-1.657	-0.568	-0.873
H7	-0.396	1.454	0.000
H8	1.764	1.061	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4963	2.4087	1.0798	1.0851	1.0851	2.1972	3.2687
C2	1.4963		1.2490	2.1286	2.1287	2.1287	1.0861	1.8695
N3	2.4087	1.2490		2.5423	3.1146	3.1146	2.0428	1.0020
H4	1.0798	2.1286	2.5423		1.7679	1.7679	3.0750	3.5298
H5	1.0851	2.1287	3.1146	1.7679		1.7469	2.5384	3.8890
H6	1.0851	2.1287	3.1146	1.7679	1.7469		2.5384	3.8890
H7	2.1972	1.0861	2.0428	3.0750	2.5384	2.5384		2.1956
H8	3.2687	1.8695	1.0020	3.5298	3.8890	3.8890	2.1956

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	122.406	C1	C2	H7	115.694
C2	C1	H4	110.399	C2	C1	H5	110.086
C2	C1	H6	110.086	C2	N3	H8	111.836
N3	C2	H7	121.899	H4	C1	H5	109.501
H4	C1	H6	109.501	H5	C1	H6	107.208

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.714
2	C	-0.616
3	N	-1.107
4	H	0.578
5	H	0.424
6	H	0.424
7	H	0.655
8	H	0.356

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

	x	y	z	Total
	-1.711	1.439	0.000	2.236
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.213	2.464	0.000
y	2.464	-17.676	0.000
z	0.000	0.000	-20.082

Traceless
	x	y	z
x	-1.335	2.464	0.000
y	2.464	2.471	0.000
z	0.000	0.000	-1.137

Polar
3z²-r²	-2.273
x²-y²	-2.537
xy	2.464
xz	0.000
yz	0.000

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

	x	y	z
x	6.189	0.257	0.000
y	0.257	4.687	0.000
z	0.000	0.000	3.913

<r²> (average value of r²) Å²

<r²>	49.988
(<r²>)^1/2	7.070

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-133.128346
Energy at 298.15K	-133.133936
HF Energy	-133.128346
Nuclear repulsion energy	71.582933

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 HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3684	3332	2.13
2	A'	3242	2933	53.37
3	A'	3218	2911	10.38
4	A'	3157	2856	12.85
5	A'	1884	1704	106.39
6	A'	1596	1443	25.82
7	A'	1543	1396	17.19
8	A'	1520	1375	1.30
9	A'	1380	1248	66.97
10	A'	1148	1038	22.84
11	A'	966	874	1.74
12	A'	526	476	8.80
13	A"	3210	2904	20.26
14	A"	1591	1439	8.34
15	A"	1248	1129	41.73
16	A"	1175	1063	21.36
17	A"	762	689	13.79
18	A"	194	175	0.11

Unscaled Zero Point Vibrational Energy (zpe) 16020.7 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 14492.3 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 HF/daug-cc-pVTZ

A	B	C
1.71380	0.33366	0.29427

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.005	-0.632	0.000
C2	0.000	0.483	0.000
N3	1.244	0.386	0.000
H4	-0.523	-1.602	0.000
H5	-1.644	-0.556	0.873
H6	-1.644	-0.556	-0.873
H7	-0.416	1.483	0.000
H8	1.544	-0.573	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5009	2.4686	1.0822	1.0847	1.0847	2.1952	2.5498
C2	1.5009		1.2481	2.1492	2.1316	2.1316	1.0827	1.8707
N3	2.4686	1.2481		2.6597	3.1608	3.1608	1.9899	1.0042
H4	1.0822	2.1492	2.6597		1.7638	1.7638	3.0860	2.3098
H5	1.0847	2.1316	3.1608	1.7638		1.7461	2.5349	3.3057
H6	1.0847	2.1316	3.1608	1.7638	1.7461		2.5349	3.3057
H7	2.1952	1.0827	1.9899	3.0860	2.5349	2.5349		2.8402
H8	2.5498	1.8707	1.0042	2.3098	3.3057	3.3057	2.8402

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.548	C1	C2	H7	115.393
C2	C1	H4	111.584	C2	C1	H5	110.011
C2	C1	H6	110.011	C2	N3	H8	111.859
N3	C2	H7	117.059	H4	C1	H5	108.963
H4	C1	H6	108.963	H5	C1	H6	107.196

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.715
2	C	-0.476
3	N	-1.120
4	H	0.291
5	H	0.431
6	H	0.431
7	H	0.798
8	H	0.362

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

	x	y	z	Total
	-2.238	-1.484	0.000	2.685
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.554	-3.492	0.000
y	-3.492	-19.084	0.000
z	0.000	0.000	-20.018

Traceless
	x	y	z
x	-2.003	-3.492	0.000
y	-3.492	1.702	0.000
z	0.000	0.000	0.301

Polar
3z²-r²	0.602
x²-y²	-2.470
xy	-3.492
xz	0.000
yz	0.000

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

	x	y	z
x	6.114	0.081	0.000
y	0.081	4.676	0.000
z	0.000	0.000	3.887

<r²> (average value of r²) Å²

<r²>	49.832
(<r²>)^1/2	7.059

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: HF/daug-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: HF/daug-cc-pVTZ

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)