CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-65.898650
Energy at 298.15K	-65.907045
HF Energy	-65.898650
Nuclear repulsion energy	202.185054

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 B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3110	13.01
2	A'	3182	3101	26.50
3	A'	3170	3090	36.71
4	A'	3158	3078	12.23
5	A'	3146	3066	0.03
6	A'	3131	3051	20.90
7	A'	2999	2922	6.13
8	A'	1636	1594	58.44
9	A'	1624	1582	53.64
10	A'	1595	1554	61.46
11	A'	1514	1475	0.49
12	A'	1490	1452	26.91
13	A'	1464	1427	21.36
14	A'	1416	1380	38.08
15	A'	1357	1322	4.66
16	A'	1342	1308	6.79
17	A'	1290	1257	187.11
18	A'	1209	1178	12.76
19	A'	1192	1162	0.38
20	A'	1100	1072	7.74
21	A'	1093	1066	0.12
22	A'	1034	1008	4.39
23	A'	1003	977	1.52
24	A'	968	943	26.95
25	A'	733	714	0.28
26	A'	628	612	0.70
27	A'	581	566	26.78
28	A'	463	451	1.67
29	A'	359	350	0.90
30	A'	212	206	5.31
31	A"	3075	2997	18.99
32	A"	1503	1465	15.20
33	A"	1066	1038	0.00
34	A"	1044	1018	1.27
35	A"	1020	994	0.30
36	A"	976	951	4.31
37	A"	894	872	0.18
38	A"	803	782	58.90
39	A"	711	693	36.26
40	A"	607	591	8.93
41	A"	434	423	0.16
42	A"	420	409	0.02
43	A"	161	157	0.08
44	A"	159	155	0.13
45	A"	64	63	4.59

Unscaled Zero Point Vibrational Energy (zpe) 30107.8 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 29340.0 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 B3LYP/CEP-121G

A	B	C
0.11961	0.03944	0.02982

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.668	2.248	0.000
C2	0.236	1.705	0.000
C3	0.000	0.214	0.000
O4	-0.741	2.507	0.000
C5	1.067	-0.724	0.000
C6	-1.341	-0.259	0.000
C7	0.797	-2.111	0.000
C8	-1.609	-1.642	0.000
C9	-0.540	-2.572	0.000
H10	1.625	3.340	0.000
H11	2.220	1.908	0.886
H12	2.220	1.908	-0.886
H13	2.100	-0.384	0.000
H14	-2.144	0.473	0.000
H15	1.620	-2.822	0.000
H16	-2.638	-1.995	0.000
H17	-0.746	-3.640	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5310	2.6306	2.4226	3.0321	3.9161	4.4448	5.0865	5.3015	1.0925	1.0985	1.0985	2.6673	4.2049	5.0702	6.0450	6.3640
C2	1.5310		1.5099	1.2641	2.5670	2.5188	3.8567	3.8224	4.3468	2.1453	2.1825	2.1825	2.7992	2.6804	4.7338	4.6851	5.4348
C3	2.6306	1.5099		2.4098	1.4204	1.4216	2.4573	2.4565	2.8375	3.5234	2.9302	2.9302	2.1829	2.1595	3.4410	3.4405	3.9256
O4	2.4226	1.2641	2.4098		3.7022	2.8299	4.8669	4.2389	5.0826	2.5089	3.1486	3.1486	4.0528	2.4710	5.8284	4.8848	6.1469
C5	3.0321	2.5670	1.4204	3.7022		2.4521	1.4128	2.8293	2.4489	4.1018	3.0072	3.0072	1.0870	3.4266	2.1698	3.9170	3.4342
C6	3.9161	2.5188	1.4216	2.8299	2.4521		2.8283	1.4092	2.4476	4.6636	4.2617	4.2617	3.4424	1.0864	3.9161	2.1671	3.4331
C7	4.4448	3.8567	2.4573	4.8669	1.4128	2.8283		2.4514	1.4144	5.5130	4.3544	4.3544	2.1627	3.9145	1.0878	3.4373	2.1731
C8	5.0865	3.8224	2.4565	4.2389	2.8293	1.4092	2.4514		1.4168	5.9400	5.2967	5.2967	3.9163	2.1815	3.4381	1.0877	2.1761
C9	5.3015	4.3468	2.8375	5.0826	2.4489	2.4476	1.4144	1.4168		6.2958	5.3362	5.3362	3.4283	3.4411	2.1746	2.1762	1.0881
H10	1.0925	2.1453	3.5234	2.5089	4.1018	4.6636	5.5130	5.9400	6.2958		1.7858	1.7858	3.7538	4.7359	6.1617	6.8290	7.3720
H11	1.0985	2.1825	2.9302	3.1486	3.0072	4.2617	4.3544	5.2967	5.3362	1.7858		1.7728	2.4605	4.6789	4.8496	6.2946	6.3538
H12	1.0985	2.1825	2.9302	3.1486	3.0072	4.2617	4.3544	5.2967	5.3362	1.7858	1.7728		2.4605	4.6789	4.8496	6.2946	6.3538
H13	2.6673	2.7992	2.1829	4.0528	1.0870	3.4424	2.1627	3.9163	3.4283	3.7538	2.4605	2.4605		4.3290	2.4846	5.0040	4.3246
H14	4.2049	2.6804	2.1595	2.4710	3.4266	1.0864	3.9145	2.1815	3.4411	4.7359	4.6789	4.6789	4.3290		5.0022	2.5162	4.3437
H15	5.0702	4.7338	3.4410	5.8284	2.1698	3.9161	1.0878	3.4381	2.1746	6.1617	4.8496	4.8496	2.4846	5.0022		4.3381	2.5042
H16	6.0450	4.6851	3.4405	4.8848	3.9170	2.1671	3.4373	1.0877	2.1762	6.8290	6.2946	6.2946	5.0040	2.5162	4.3381		2.5073
H17	6.3640	5.4348	3.9256	6.1469	3.4342	3.4331	2.1731	2.1761	1.0881	7.3720	6.3538	6.3538	4.3246	4.3437	2.5042	2.5073

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.780	C1	C2	O4	119.864
C2	C1	H10	108.561	C2	C1	H11	111.133
C2	C1	H12	111.133	C2	C3	C5	122.304
C2	C3	C6	118.426	C3	C2	O4	120.356
C3	C5	C7	120.298	C3	C5	H13	120.472
C3	C6	C8	120.403	C3	C6	H14	118.252
C5	C3	C6	119.270	C5	C7	C9	120.041
C5	C7	H15	119.822	C6	C8	C9	120.023
C6	C8	H16	119.880	C7	C5	H13	119.230
C7	C9	C8	119.964	C7	C9	H17	119.974
C8	C6	H14	121.344	C8	C9	H17	120.062
C9	C7	H15	120.137	C9	C8	H16	120.096
H10	C1	H11	109.193	H10	C1	H12	109.193
H11	C1	H12	107.594

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.652
2	C	-0.088
3	C	0.342
4	O	-0.126
5	C	-0.175
6	C	-0.274
7	C	-0.152
8	C	-0.136
9	C	-0.147
10	H	0.189
11	H	0.173
12	H	0.173
13	H	0.187
14	H	0.212
15	H	0.157
16	H	0.160
17	H	0.156

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

	x	y	z	Total
	2.176	-2.845	0.000	3.582
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.751	6.617	0.000
y	6.617	-55.495	0.000
z	0.000	0.000	-55.919

Traceless
	x	y	z
x	7.956	6.617	0.000
y	6.617	-3.660	0.000
z	0.000	0.000	-4.296

Polar
3z²-r²	-8.592
x²-y²	7.744
xy	6.617
xz	0.000
yz	0.000

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

	x	y	z
x	14.877	0.551	0.000
y	0.551	18.254	0.000
z	0.000	0.000	6.680

<r²> (average value of r²) Å²

<r²>	277.969
(<r²>)^1/2	16.672

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: B3LYP/CEP-121G

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: B3LYP/CEP-121G

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)