CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-382.549628
Energy at 298.15K	-382.558476
HF Energy	-382.549628
Nuclear repulsion energy	403.830477

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3393	3068	5.12
2	A'	3375	3052	17.49
3	A'	3362	3041	40.62
4	A'	3350	3030	17.01
5	A'	3337	3018	0.12
6	A'	3303	2987	22.74
7	A'	3195	2890	5.82
8	A'	1970	1781	277.59
9	A'	1796	1625	18.53
10	A'	1771	1601	7.54
11	A'	1659	1500	0.55
12	A'	1608	1454	10.49
13	A'	1603	1449	22.89
14	A'	1535	1388	45.19
15	A'	1465	1325	5.06
16	A'	1385	1253	175.10
17	A'	1340	1212	3.77
18	A'	1294	1171	9.23
19	A'	1216	1099	6.96
20	A'	1188	1075	3.94
21	A'	1172	1060	0.17
22	A'	1118	1011	2.43
23	A'	1087	983	0.77
24	A'	1041	941	28.61
25	A'	792	716	0.93
26	A'	676	611	1.11
27	A'	641	580	37.46
28	A'	496	448	1.25
29	A'	388	351	0.81
30	A'	235	212	5.61
31	A"	3252	2941	21.57
32	A"	1616	1461	10.14
33	A"	1156	1045	1.20
34	A"	1121	1014	0.17
35	A"	1102	997	0.34
36	A"	1049	949	2.49
37	A"	953	862	0.18
38	A"	849	768	45.64
39	A"	763	690	46.55
40	A"	658	595	18.64
41	A"	470	425	0.15
42	A"	453	410	0.01
43	A"	191	172	0.05
44	A"	170	154	0.01
45	A"	61	55	4.21

Unscaled Zero Point Vibrational Energy (zpe) 32324.7 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 29234.4 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 HF/6-311G*

A	B	C
0.12541	0.04083	0.03098

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

Geometric Data calculated at HF/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.709	2.165	0.000
C2	0.273	1.685	0.000
C3	0.000	0.207	0.000
O4	-0.625	2.465	0.000
C5	1.014	-0.742	0.000
C6	-1.326	-0.218	0.000
C7	0.712	-2.094	0.000
C8	-1.629	-1.565	0.000
C9	-0.609	-2.505	0.000
H10	1.710	3.244	0.000
H11	2.239	1.807	0.876
H12	2.239	1.807	-0.876
H13	2.045	-0.441	0.000
H14	-2.104	0.520	0.000
H15	1.504	-2.820	0.000
H16	-2.656	-1.884	0.000
H17	-0.845	-3.555	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5137	2.5983	2.3527	2.9886	3.8581	4.3741	5.0052	5.2138	1.0796	1.0847	1.0847	2.6277	4.1524	4.9894	5.9530	6.2637
C2	1.5137		1.5024	1.1899	2.5373	2.4853	3.8042	3.7655	4.2821	2.1208	2.1555	2.1555	2.7676	2.6473	4.6702	4.6165	5.3575
C3	2.5983	1.5024		2.3429	1.3893	1.3922	2.4090	2.4073	2.7804	3.4855	2.8876	2.8876	2.1456	2.1272	3.3808	3.3801	3.8559
O4	2.3527	1.1899	2.3429		3.6019	2.7735	4.7513	4.1537	4.9710	2.4615	3.0661	3.0661	3.9468	2.4440	5.6984	4.7999	6.0242
C5	2.9886	2.5373	1.3893	3.6019		2.3978	1.3856	2.7685	2.3969	4.0467	2.9604	2.9604	1.0739	3.3640	2.1353	3.8435	3.3716
C6	3.8581	2.4853	1.3922	2.7735	2.3978		2.7694	1.3807	2.3971	4.6049	4.1920	4.1920	3.3781	1.0728	3.8444	2.1316	3.3712
C7	4.3741	3.8042	2.4090	4.7513	1.3856	2.7694		2.3998	1.3832	5.4311	4.2799	4.2799	2.1238	3.8421	1.0750	3.3740	2.1345
C8	5.0052	3.7655	2.4073	4.1537	2.7685	1.3807	2.3998		1.3875	5.8550	5.2056	5.2056	3.8422	2.1384	3.3754	1.0750	2.1388
C9	5.2138	4.2821	2.7804	4.9710	2.3969	2.3971	1.3832	1.3875		6.2001	5.2416	5.2416	3.3624	3.3748	2.1365	2.1392	1.0754
H10	1.0796	2.1208	3.4855	2.4615	4.0467	4.6049	5.4311	5.8550	6.2001		1.7645	1.7645	3.7008	4.6873	6.0683	6.7349	7.2634
H11	1.0847	2.1555	2.8876	3.0661	2.9604	4.1920	4.2799	5.2056	5.2416	1.7645		1.7522	2.4206	4.6135	4.7664	6.1923	6.2469
H12	1.0847	2.1555	2.8876	3.0661	2.9604	4.1920	4.2799	5.2056	5.2416	1.7645	1.7522		2.4206	4.6135	4.7664	6.1923	6.2469
H13	2.6277	2.7676	2.1456	3.9468	1.0739	3.3781	2.1238	3.8422	3.3624	3.7008	2.4206	2.4206		4.2591	2.4399	4.9173	4.2481
H14	4.1524	2.6473	2.1272	2.4440	3.3640	1.0728	3.8421	2.1384	3.3748	4.6873	4.6135	4.6135	4.2591		4.9171	2.4661	4.2650
H15	4.9894	4.6702	3.3808	5.6984	2.1353	3.8444	1.0750	3.3754	2.1365	6.0683	4.7664	4.7664	2.4399	4.9171		4.2642	2.4611
H16	5.9530	4.6165	3.3801	4.7999	3.8435	2.1316	3.3740	1.0750	2.1392	6.7349	6.1923	6.1923	4.9173	2.4661	4.2642		2.4643
H17	6.2637	5.3575	3.8559	6.0242	3.3716	3.3712	2.1345	2.1388	1.0754	7.2634	6.2469	6.2469	4.2481	4.2650	2.4611	2.4643

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.970	C1	C2	O4	120.502
C2	C1	H10	108.572	C2	C1	H11	111.027
C2	C1	H12	111.027	C2	C3	C5	122.630
C2	C3	C6	118.271	C3	C2	O4	120.528
C3	C5	C7	120.490	C3	C5	H13	120.628
C3	C6	C8	120.492	C3	C6	H14	118.734
C5	C3	C6	119.100	C5	C7	C9	119.921
C5	C7	H15	119.883	C6	C8	C9	119.978
C6	C8	H16	119.939	C7	C5	H13	118.881
C7	C9	C8	120.019	C7	C9	H17	119.969
C8	C6	H14	120.773	C8	C9	H17	120.012
C9	C7	H15	120.196	C9	C8	H16	120.083
H10	C1	H11	109.224	H10	C1	H12	109.224
H11	C1	H12	107.736

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.750
2	C	0.467
3	C	-0.162
4	O	-0.412
5	C	-0.230
6	C	-0.170
7	C	-0.213
8	C	-0.213
9	C	-0.199
10	H	0.253
11	H	0.237
12	H	0.237
13	H	0.231
14	H	0.253
15	H	0.222
16	H	0.224
17	H	0.224

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

	x	y	z	Total
	1.965	-2.558	0.000	3.226
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.202	5.711	0.000
y	5.711	-54.787	0.000
z	0.000	0.000	-56.336

Traceless
	x	y	z
x	8.360	5.711	0.000
y	5.711	-3.018	0.000
z	0.000	0.000	-5.342

Polar
3z²-r²	-10.684
x²-y²	7.585
xy	5.711
xz	0.000
yz	0.000

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

	x	y	z
x	13.414	0.466	0.000
y	0.466	15.726	0.000
z	0.000	0.000	6.138

<r²> (average value of r²) Å²

<r²>	343.031
(<r²>)^1/2	18.521

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: HF/6-311G*

States and conformations

	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 CH3COC6H5 (acetophenone)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)