CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at MP2/aug-cc-pVDZ

	hartrees
Energy at 0K	-309.921991
Energy at 298.15K	-309.932294
HF Energy	-308.804038
Nuclear repulsion energy	337.966908

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 MP2/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3228	3095	13.49
2	A'	3204	3073	2.72
3	A'	3186	3056	8.59
4	A'	3149	3020	39.00
5	A'	3063	2937	29.53
6	A'	3053	2928	27.83
7	A'	1638	1570	3.97
8	A'	1499	1437	8.94
9	A'	1489	1428	1.72
10	A'	1472	1412	0.77
11	A'	1386	1329	2.58
12	A'	1338	1283	1.96
13	A'	1229	1178	0.30
14	A'	1185	1136	0.08
15	A'	1083	1039	5.62
16	A'	1040	998	2.79
17	A'	997	956	0.19
18	A'	982	942	3.32
19	A'	929	891	0.02
20	A'	888	852	0.81
21	A'	775	743	1.40
22	A'	741	710	55.53
23	A'	658	631	20.47
24	A'	544	522	5.31
25	A'	489	469	5.82
26	A'	304	291	0.14
27	A'	132	127	0.82
28	A"	3215	3083	24.97
29	A"	3187	3056	6.72
30	A"	3151	3022	26.02
31	A"	3115	2988	6.70
32	A"	1616	1550	0.05
33	A"	1486	1425	7.68
34	A"	1478	1417	1.17
35	A"	1450	1391	4.84
36	A"	1322	1268	0.29
37	A"	1260	1209	0.00
38	A"	1163	1115	0.00
39	A"	1109	1063	3.25
40	A"	1048	1005	2.98
41	A"	937	899	0.00
42	A"	838	803	0.02
43	A"	781	749	0.28
44	A"	614	589	0.02
45	A"	399	382	0.00
46	A"	357	342	0.09
47	A"	228	219	0.02
48	A"	46	44	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34238.7 cm^-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 32834.9 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 MP2/aug-cc-pVDZ

A	B	C
0.14767	0.04874	0.04037

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

Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.248	0.511	0.000
C2	-0.248	-0.211	1.213
C3	-0.248	-1.618	1.217
C4	-0.245	-2.325	0.000
C5	-0.248	-1.618	-1.217
C6	-0.248	-0.211	-1.213
C7	-0.179	2.022	0.000
C8	1.282	2.509	0.000
H9	-0.255	0.336	2.163
H10	-0.253	-2.161	2.167
H11	-0.249	-3.419	0.000
H12	-0.253	-2.161	-2.167
H13	-0.255	0.336	-2.163
H14	-0.702	2.416	-0.888
H15	-0.702	2.416	0.888
H16	1.812	2.134	0.890
H17	1.812	2.134	-0.890
H18	1.336	3.610	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4113	2.4520	2.8363	2.4520	1.4113	1.5124	2.5162	2.1697	3.4402	3.9303	3.4402	2.1697	2.1506	2.1506	2.7694	2.7694	3.4802
C2	1.4113		1.4072	2.4380	2.8080	2.4259	2.5415	3.3475	1.0960	2.1714	3.4305	3.9023	3.4196	3.3941	2.6856	3.1374	3.7633	4.3098
C3	2.4520	1.4072		1.4078	2.4340	2.8080	3.8382	4.5661	2.1710	1.0943	2.1742	3.4272	3.9040	4.5727	4.0728	4.2924	4.7705	5.5961
C4	2.8363	2.4380	1.4078		1.4078	2.4380	4.3476	5.0697	3.4296	2.1731	1.0941	2.1731	3.4296	4.8456	4.8456	4.9911	4.9911	6.1422
C5	2.4520	2.8080	2.4340	1.4078		1.4072	3.8382	4.5661	3.9040	3.4272	2.1742	1.0943	2.1710	4.0728	4.5727	4.7705	4.2924	5.5961
C6	1.4113	2.4259	2.8080	2.4380	1.4072		2.5415	3.3475	3.4196	3.9023	3.4305	2.1714	1.0960	2.6856	3.3941	3.7633	3.1374	4.3098
C7	1.5124	2.5415	3.8382	4.3476	3.8382	2.5415		1.5397	2.7428	4.7115	5.4417	4.7115	2.7428	1.1034	1.1034	2.1837	2.1837	2.1948
C8	2.5162	3.3475	4.5661	5.0697	4.5661	3.3475	1.5397		3.4288	5.3722	6.1227	5.3722	3.4288	2.1753	2.1753	1.1019	1.1019	1.1021
H9	2.1697	1.0960	2.1710	3.4296	3.9040	3.4196	2.7428	3.4288		2.4976	4.3340	4.9983	4.3253	3.7191	2.4802	3.0201	4.1013	4.2334
H10	3.4402	2.1714	1.0943	2.1731	3.4272	3.9023	4.7115	5.3722	2.4976		2.5057	4.3337	4.9983	5.5214	4.7740	4.9339	5.6620	6.3659
H11	3.9303	3.4305	2.1742	1.0941	2.1742	3.4305	5.4417	6.1227	4.3340	2.5057		2.5057	4.3340	5.9202	5.9202	5.9899	5.9899	7.2056
H12	3.4402	3.9023	3.4272	2.1731	1.0943	2.1714	4.7115	5.3722	4.9983	4.3337	2.5057		2.4976	4.7740	5.5214	5.6620	4.9339	6.3659
H13	2.1697	3.4196	3.9040	3.4296	2.1710	1.0960	2.7428	3.4288	4.3253	4.9983	4.3340	2.4976		2.4802	3.7191	4.1013	3.0201	4.2334
H14	2.1506	3.3941	4.5727	4.8456	4.0728	2.6856	1.1034	2.1753	3.7191	5.5214	5.9202	4.7740	2.4802		1.7756	3.0922	2.5299	2.5234
H15	2.1506	2.6856	4.0728	4.8456	4.5727	3.3941	1.1034	2.1753	2.4802	4.7740	5.9202	5.5214	3.7191	1.7756		2.5299	3.0922	2.5234
H16	2.7694	3.1374	4.2924	4.9911	4.7705	3.7633	2.1837	1.1019	3.0201	4.9339	5.9899	5.6620	4.1013	3.0922	2.5299		1.7802	1.7879
H17	2.7694	3.7633	4.7705	4.9911	4.2924	3.1374	2.1837	1.1019	4.1013	5.6620	5.9899	4.9339	3.0201	2.5299	3.0922	1.7802		1.7879
H18	3.4802	4.3098	5.5961	6.1422	5.5961	4.3098	2.1948	1.1021	4.2334	6.3659	7.2056	6.3659	4.2334	2.5234	2.5234	1.7879	1.7879

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.909	C1	C2	H9	119.317
C1	C6	C5	120.909	C1	C6	H13	119.317
C1	C7	C8	111.054	C1	C7	H14	109.606
C1	C7	H15	109.606	C2	C1	C6	118.514
C2	C1	C7	120.708	C2	C3	C4	120.010
C2	C3	H10	119.941	C3	C2	H9	119.773
C3	C4	C5	119.649	C3	C4	H11	120.175
C4	C3	H10	120.048	C4	C5	C6	120.010
C4	C5	H12	120.048	C5	C4	H11	120.175
C5	C6	H13	119.773	C6	C1	C7	120.708
C6	C5	H12	119.941	C7	C8	H16	110.422
C7	C8	H17	110.422	C7	C8	H18	111.282
C8	C7	H14	109.675	C8	C7	H15	109.675
H14	C7	H15	107.141	H16	C8	H17	107.763
H16	C8	H18	108.423	H17	C8	H18	108.423

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: MP2/aug-cc-pVDZ

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 C6H5CH2CH3 (Ethylbenzene)

using model chemistry: MP2/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)