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 B3PW91/6-311G*

	hartrees
Energy at 0K	-133.930241
Energy at 298.15K	-133.935719
HF Energy	-133.930241
Nuclear repulsion energy	70.996282

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3459	3330	4.39
2	A'	3148	3030	14.92
3	A'	3036	2922	13.18
4	A'	2996	2884	80.10
5	A'	1747	1682	71.35
6	A'	1483	1427	17.60
7	A'	1451	1397	25.81
8	A'	1394	1342	16.53
9	A'	1291	1242	34.11
10	A'	1070	1030	27.98
11	A'	932	897	7.89
12	A'	490	472	17.54
13	A"	3091	2976	18.56
14	A"	1488	1433	12.05
15	A"	1136	1093	9.19
16	A"	1083	1043	12.40
17	A"	687	661	61.35
18	A"	198	190	1.14

Unscaled Zero Point Vibrational Energy (zpe) 15089.5 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 14526.6 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 B3PW91/6-311G*

A	B	C
1.79300	0.32767	0.29199

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.029	-0.635	0.000
C2	0.000	0.448	0.000
N3	1.240	0.187	0.000
H4	-0.545	-1.612	0.000
H5	-1.678	-0.553	0.879
H6	-1.678	-0.553	-0.879
H7	-0.396	1.476	0.000
H8	1.787	1.050	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4939	2.4137	1.0906	1.0958	1.0958	2.2041	3.2817
C2	1.4939		1.2675	2.1311	2.1422	2.1422	1.1018	1.8858
N3	2.4137	1.2675		2.5348	3.1362	3.1362	2.0830	1.0213
H4	1.0906	2.1311	2.5348		1.7831	1.7831	3.0921	3.5391
H5	1.0958	2.1422	3.1362	1.7831		1.7582	2.5557	3.9175
H6	1.0958	2.1422	3.1362	1.7831	1.7582		2.5557	3.9175
H7	2.2041	1.1018	2.0830	3.0921	2.5557	2.5557		2.2244
H8	3.2817	1.8858	1.0213	3.5391	3.9175	3.9175	2.2244

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	121.663	C1	C2	H7	115.403
C2	C1	H4	110.114	C2	C1	H5	110.691
C2	C1	H6	110.691	C2	N3	H8	110.504
N3	C2	H7	122.934	H4	C1	H5	109.287
H4	C1	H6	109.287	H5	C1	H6	106.697

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.684
2	C	-0.017
3	N	-0.465
4	H	0.244
5	H	0.232
6	H	0.232
7	H	0.176
8	H	0.282

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

	x	y	z	Total
	-1.416	1.464	0.000	2.037
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.664	2.567	0.000
y	2.567	-17.630	0.000
z	0.000	0.000	-19.771

Traceless
	x	y	z
x	-0.964	2.567	0.000
y	2.567	2.088	0.000
z	0.000	0.000	-1.124

Polar
3z²-r²	-2.247
x²-y²	-2.035
xy	2.567
xz	0.000
yz	0.000

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

	x	y	z
x	5.856	0.316	0.000
y	0.316	4.366	0.000
z	0.000	0.000	3.040

<r²> (average value of r²) Å²

<r²>	50.186
(<r²>)^1/2	7.084

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-133.928939
Energy at 298.15K	-133.934372
HF Energy	-133.928939
Nuclear repulsion energy	70.902749

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3412	3285	11.71
2	A'	3121	3005	33.91
3	A'	3068	2954	32.63
4	A'	3030	2917	11.51
5	A'	1745	1680	72.06
6	A'	1490	1435	31.96
7	A'	1439	1386	22.06
8	A'	1402	1349	10.74
9	A'	1294	1246	60.35
10	A'	1072	1032	19.67
11	A'	913	879	4.38
12	A'	492	473	7.78
13	A"	3093	2978	14.53
14	A"	1483	1427	12.45
15	A"	1157	1114	53.17
16	A"	1080	1040	9.16
17	A"	689	663	7.79
18	A"	168	162	0.83

Unscaled Zero Point Vibrational Energy (zpe) 15074.1 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 14511.9 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 B3PW91/6-311G*

A	B	C
1.70184	0.32706	0.28896

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.017	-0.625	0.000
C2	0.000	0.478	0.000
N3	1.263	0.385	0.000
H4	-0.547	-1.612	0.000
H5	-1.667	-0.548	0.878
H6	-1.667	-0.548	-0.878
H7	-0.410	1.495	0.000
H8	1.549	-0.599	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5000	2.4937	1.0934	1.0956	1.0956	2.2050	2.5655
C2	1.5000		1.2667	2.1609	2.1454	2.1454	1.0967	1.8865
N3	2.4937	1.2667		2.6959	3.1983	3.1983	2.0083	1.0248
H4	1.0934	2.1609	2.6959		1.7774	1.7774	3.1105	2.3280
H5	1.0956	2.1454	3.1983	1.7774		1.7565	2.5542	3.3340
H6	1.0956	2.1454	3.1983	1.7774	1.7565		2.5542	3.3340
H7	2.2050	1.0967	2.0083	3.1105	2.5542	2.5542		2.8677
H8	2.5655	1.8865	1.0248	2.3280	3.3340	3.3340	2.8677

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.459	C1	C2	H7	115.362
C2	C1	H4	111.906	C2	C1	H5	110.523
C2	C1	H6	110.523	C2	N3	H8	110.381
N3	C2	H7	116.178	H4	C1	H5	108.575
H4	C1	H6	108.575	H5	C1	H6	106.563

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.707
2	C	-0.005
3	N	-0.466
4	H	0.223
5	H	0.240
6	H	0.240
7	H	0.206
8	H	0.268

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

	x	y	z	Total
	-2.014	-1.501	0.000	2.512
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.184	-3.348	0.000
y	-3.348	-18.944	0.000
z	0.000	0.000	-19.726

Traceless
	x	y	z
x	-1.849	-3.348	0.000
y	-3.348	1.512	0.000
z	0.000	0.000	0.338

Polar
3z²-r²	0.675
x²-y²	-2.240
xy	-3.348
xz	0.000
yz	0.000

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

	x	y	z
x	5.719	-0.034	0.000
y	-0.034	4.331	0.000
z	0.000	0.000	3.025

<r²> (average value of r²) Å²

<r²>	50.349
(<r²>)^1/2	7.096

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)