CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS trans	¹A^'
1	2	no	CS cis	¹A^'

Conformer 1 (CS trans)

Jump to S1C2

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-34.464192
Energy at 298.15K
HF Energy	-34.464192
Nuclear repulsion energy	55.524755

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3404	3075	15.39	62.66	0.54	0.71
2	A'	3362	3037	2.69	95.61	0.37	0.54
3	A'	3308	2988	11.93	70.62	0.16	0.27
4	A'	3151	2846	91.07	82.48	0.31	0.48
5	A'	1961	1772	386.76	104.10	0.34	0.50
6	A'	1806	1631	2.42	55.21	0.18	0.30
7	A'	1574	1422	9.49	10.35	0.46	0.63
8	A'	1499	1354	9.42	29.89	0.39	0.56
9	A'	1393	1259	1.25	16.75	0.24	0.38
10	A'	1252	1131	48.23	16.62	0.61	0.76
11	A'	979	885	25.88	1.15	0.08	0.15
12	A'	600	542	7.85	4.95	0.30	0.46
13	A'	343	310	13.81	1.19	0.44	0.61
14	A"	1127	1018	2.21	7.65	0.75	0.86
15	A"	1109	1002	14.34	5.33	0.75	0.86
16	A"	1107	1000	68.27	0.70	0.75	0.86
17	A"	652	589	14.20	3.96	0.75	0.86
18	A"	170	154	7.76	1.63	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 14398.4 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 13007.5 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 HF/CEP-121G*

A	B	C
1.60482	0.15544	0.14172

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.148	-0.760
C2	0.000	0.724
C3	1.201	1.293
O4	-1.203	-1.323
H5	0.792	-1.325
H6	-0.912	1.298
H7	1.323	2.363
H8	2.105	0.703

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4912	2.4567	1.1959	1.0975	2.1950	3.4523	2.6864
C2	1.4912		1.3291	2.3744	2.1973	1.0777	2.1066	2.1049
C3	2.4567	1.3291		3.5531	2.6504	2.1132	1.0770	1.0794
O4	1.1959	2.3744	3.5531		1.9956	2.6370	4.4688	3.8792
H5	1.0975	2.1973	2.6504	1.9956		3.1285	3.7268	2.4163
H6	2.1950	1.0777	2.1132	2.6370	3.1285		2.4762	3.0750
H7	3.4523	2.1066	1.0770	4.4688	3.7268	2.4762		1.8349
H8	2.6864	2.1049	1.0794	3.8792	2.4163	3.0750	1.8349

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.063	C1	C2	H6	116.475
C2	C1	O4	123.792	C2	C1	H5	115.321
C2	C3	H7	121.869	C2	C3	H8	121.504
C3	C2	H6	122.462	O4	C1	H5	120.886
H7	C3	H8	116.627

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	0.106
2	C	-0.030
3	C	-0.487
4	O	-0.362
5	H	0.126
6	H	0.237
7	H	0.203
8	H	0.207

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

	x	y	z	Total
	2.896	2.151	0.000	3.607
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.565	-3.174	0.000
y	-3.174	-24.187	0.000
z	0.000	0.000	-25.258

Traceless
	x	y	z
x	0.157	-3.174	0.000
y	-3.174	0.724	0.000
z	0.000	0.000	-0.881

Polar
3z²-r²	-1.763
x²-y²	-0.378
xy	-3.174
xz	0.000
yz	0.000

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

	x	y	z
x	7.110	1.850	0.000
y	1.850	5.920	0.000
z	0.000	0.000	2.810

<r²> (average value of r²) Å²

<r²>	68.711
(<r²>)^1/2	8.289

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-34.461068
Energy at 298.15K
HF Energy	-34.461068
Nuclear repulsion energy	56.294753

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3420	3090	6.78	51.36	0.70	0.82
2	A'	3346	3023	17.14	123.04	0.25	0.40
3	A'	3319	2998	13.37	50.16	0.23	0.37
4	A'	3158	2853	142.32	143.78	0.32	0.49
5	A'	1954	1765	223.82	20.94	0.50	0.66
6	A'	1802	1628	66.76	67.88	0.16	0.27
7	A'	1551	1401	54.59	12.44	0.61	0.76
8	A'	1541	1392	1.53	10.71	0.20	0.34
9	A'	1409	1273	4.20	28.80	0.33	0.49
10	A'	1148	1037	7.28	5.16	0.71	0.83
11	A'	980	886	72.80	6.28	0.19	0.31
12	A'	727	657	21.16	1.13	0.74	0.85
13	A'	302	273	7.86	4.12	0.51	0.67
14	A"	1138	1028	1.44	16.23	0.75	0.86
15	A"	1131	1022	59.92	0.52	0.75	0.86
16	A"	1102	996	14.58	0.56	0.75	0.86
17	A"	607	548	13.88	3.92	0.75	0.86
18	A"	159	143	11.30	0.19	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 14397.1 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 13006.3 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/CEP-121G*

A	B	C
0.77961	0.20645	0.16323

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.887	-0.311
C2	0.000	0.899
C3	1.325	0.792
O4	-0.492	-1.440
H5	-1.963	-0.102
H6	-0.488	1.861
H7	1.960	1.662
H8	1.799	-0.176

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4995	2.4710	1.1967	1.0967	2.2075	3.4633	2.6889
C2	1.4995		1.3292	2.3902	2.2034	1.0787	2.1034	2.0952
C3	2.4710	1.3292		2.8780	3.4073	2.1047	1.0774	1.0770
O4	1.1967	2.3902	2.8780		1.9891	3.3009	3.9543	2.6169
H5	1.0967	2.2034	3.4073	1.9891		2.4549	4.3015	3.7629
H6	2.2075	1.0787	2.1047	3.3009	2.4549		2.4563	3.0621
H7	3.4633	2.1034	1.0774	3.9543	4.3015	2.4563		1.8444
H8	2.6889	2.0952	1.0770	2.6169	3.7629	3.0621	1.8444

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.631	C1	C2	H6	116.844
C2	C1	O4	124.495	C2	C1	H5	115.271
C2	C3	H7	121.507	C2	C3	H8	120.730
C3	C2	H6	121.525	O4	C1	H5	120.235
H7	C3	H8	117.763

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	0.141
2	C	-0.125
3	C	-0.419
4	O	-0.362
5	H	0.122
6	H	0.219
7	H	0.194
8	H	0.230

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

	x	y	z	Total
	0.125	3.001	0.000	3.004
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.336	-0.765	0.000
y	-0.765	-26.928	0.000
z	0.000	0.000	-25.215

Traceless
	x	y	z
x	6.736	-0.765	0.000
y	-0.765	-4.652	0.000
z	0.000	0.000	-2.084

Polar
3z²-r²	-4.167
x²-y²	7.592
xy	-0.765
xz	0.000
yz	0.000

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

	x	y	z
x	7.090	0.341	0.000
y	0.341	5.378	0.000
z	0.000	0.000	2.792

<r²> (average value of r²) Å²

<r²>	62.505
(<r²>)^1/2	7.906

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: HF/CEP-121G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: HF/CEP-121G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)