CCCBDB calculation results Page

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

Conformer 1 (CS)

Jump to S1C2

Energy calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-307.618732
Energy at 298.15K
HF Energy	-307.207324
Nuclear repulsion energy	243.983494

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 B2PLYP=FULLultrafine/aug-cc-pVTZ

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'	3183	3053	5.63	54.74	0.67	0.80
2	A'	3134	3005	21.00	64.64	0.69	0.82
3	A'	3079	2953	16.02	5.48	0.75	0.86
4	A'	3078	2952	1.13	270.90	0.01	0.02
5	A'	3064	2938	15.49	178.78	0.00	0.01
6	A'	1780	1707	258.24	9.27	0.24	0.39
7	A'	1535	1472	6.19	1.09	0.74	0.85
8	A'	1515	1453	3.00	6.76	0.75	0.86
9	A'	1488	1428	15.64	5.79	0.60	0.75
10	A'	1439	1380	4.62	0.92	0.75	0.86
11	A'	1417	1359	39.38	0.10	0.70	0.82
12	A'	1403	1346	14.46	0.84	0.43	0.60
13	A'	1273	1221	407.29	1.34	0.60	0.75
14	A'	1147	1100	9.04	8.14	0.10	0.18
15	A'	1081	1036	121.58	1.98	0.74	0.85
16	A'	1022	980	6.97	1.80	0.17	0.29
17	A'	954	915	8.58	2.15	0.14	0.24
18	A'	863	828	10.81	8.16	0.19	0.31
19	A'	640	614	5.80	8.05	0.20	0.33
20	A'	432	414	0.85	0.30	0.68	0.81
21	A'	370	355	8.55	3.44	0.21	0.35
22	A'	195	187	5.61	0.37	0.51	0.68
23	A"	3143	3014	34.17	14.36	0.75	0.86
24	A"	3142	3013	3.25	48.53	0.75	0.86
25	A"	3114	2987	2.97	78.97	0.75	0.86
26	A"	1504	1442	6.37	4.95	0.75	0.86
27	A"	1497	1436	7.84	4.04	0.75	0.86
28	A"	1310	1257	1.05	3.40	0.75	0.86
29	A"	1191	1143	3.48	0.42	0.75	0.86
30	A"	1079	1034	4.96	0.07	0.75	0.86
31	A"	820	786	0.57	0.20	0.75	0.86
32	A"	614	589	5.02	0.33	0.75	0.86
33	A"	264	253	0.98	0.01	0.75	0.86
34	A"	154	148	4.74	0.03	0.75	0.86
35	A"	71	68	0.29	0.22	0.75	0.86
36	A"	52	50	0.37	0.06	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 26021.7 cm^-1
Scaled (by 0.9591) Zero Point Vibrational Energy (zpe) 24957.4 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 B2PLYP=FULLultrafine/aug-cc-pVTZ

A	B	C
0.28247	0.06993	0.05786

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

Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.306	0.031	0.000
C2	-0.909	-0.518	0.000
O3	0.000	0.479	0.000
O4	-0.613	-1.688	0.000
C5	1.383	0.066	0.000
C6	2.228	1.316	0.000
H7	-3.016	-0.788	0.000
H8	-2.457	0.656	0.877
H9	-2.457	0.656	-0.877
H10	1.562	-0.549	0.879
H11	1.562	-0.549	-0.879
H12	3.282	1.044	0.000
H13	2.028	1.919	-0.883
H14	2.028	1.919	0.883

Atom - Atom Distances (Å)

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5012	2.3496	2.4130	3.6900	4.7130	1.0834	1.0877	1.0877	4.0096	4.0096	5.6799	4.8096	4.8096
C2	1.5012		1.3489	1.2076	2.3656	3.6334	2.1242	2.1316	2.1316	2.6234	2.6234	4.4730	3.9169	3.9169
O3	2.3496	1.3489		2.2525	1.4437	2.3799	3.2713	2.6154	2.6154	2.0667	2.0667	3.3306	2.6393	2.6393
O4	2.4130	1.2076	2.2525		2.6580	4.1349	2.5659	3.1089	3.1089	2.6085	2.6085	4.7586	4.5572	4.5572
C5	3.6900	2.3656	1.4437	2.6580		1.5082	4.4815	3.9836	3.9836	1.0880	1.0880	2.1362	2.1512	2.1512
C6	4.7130	3.6334	2.3799	4.1349	1.5082		5.6502	4.8124	4.8124	2.1665	2.1665	1.0885	1.0878	1.0878
H7	1.0834	2.1242	3.2713	2.5659	4.4815	5.6502		1.7792	1.7792	4.6681	4.6681	6.5594	5.7922	5.7922
H8	1.0877	2.1316	2.6154	3.1089	3.9836	4.8124	1.7792		1.7548	4.1965	4.5493	5.8194	4.9814	4.6601
H9	1.0877	2.1316	2.6154	3.1089	3.9836	4.8124	1.7792	1.7548		4.5493	4.1965	5.8194	4.6601	4.9814
H10	4.0096	2.6234	2.0667	2.6085	1.0880	2.1665	4.6681	4.1965	4.5493		1.7586	2.5043	3.0681	2.5115
H11	4.0096	2.6234	2.0667	2.6085	1.0880	2.1665	4.6681	4.5493	4.1965	1.7586		2.5043	2.5115	3.0681
H12	5.6799	4.4730	3.3306	4.7586	2.1362	1.0885	6.5594	5.8194	5.8194	2.5043	2.5043		1.7653	1.7653
H13	4.8096	3.9169	2.6393	4.5572	2.1512	1.0878	5.7922	4.9814	4.6601	3.0681	2.5115	1.7653		1.7658
H14	4.8096	3.9169	2.6393	4.5572	2.1512	1.0878	5.7922	4.6601	4.9814	2.5115	3.0681	1.7653	1.7658

picture of Ethyl acetate state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.945	C1	C2	O4	125.603
C2	C1	H7	109.486	C2	C1	H8	109.821
C2	C1	H9	109.821	C2	O3	C5	115.750
O3	C2	O4	123.453	O3	C5	C6	107.435
O3	C5	H10	108.625	O3	C5	H11	108.625
C5	C6	H12	109.640	C5	C6	H13	110.885
C5	C6	H14	110.885	C6	C5	H10	112.111
C6	C5	H11	112.111	H7	C1	H8	110.072
H7	C1	H9	110.072	H8	C1	H9	107.545
H10	C5	H11	107.837	H12	C6	H13	108.421
H12	C6	H14	108.421	H13	C6	H14	108.517

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-307.618733
Energy at 298.15K
HF Energy	-307.207348
Nuclear repulsion energy	243.998137

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 B2PLYP=FULLultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3053	5.63
2	A'	3133	3005	21.01
3	A'	3079	2953	16.48
4	A'	3078	2952	0.59
5	A'	3064	2938	15.52
6	A'	1780	1707	258.75
7	A'	1535	1472	6.23
8	A'	1515	1453	2.99
9	A'	1488	1428	15.67
10	A'	1439	1380	4.60
11	A'	1418	1360	39.98
12	A'	1403	1346	14.50
13	A'	1275	1223	408.58
14	A'	1147	1100	8.96
15	A'	1081	1037	120.30
16	A'	1022	980	6.83
17	A'	954	915	8.19
18	A'	863	828	10.67
19	A'	640	614	5.77
20	A'	432	414	0.86
21	A'	370	355	8.61
22	A'	195	187	5.61
23	A"	3143	3015	33.69
24	A"	3141	3013	3.60
25	A"	3114	2987	3.11
26	A"	1504	1442	6.37
27	A"	1497	1436	7.84
28	A"	1310	1257	1.06
29	A"	1191	1143	3.47
30	A"	1078	1034	4.97
31	A"	819	786	0.57
32	A"	614	589	5.00
33	A"	264	253	0.98
34	A"	154	148	4.74
35	A"	70	67	0.29
36	A"	50	48	0.37

Unscaled Zero Point Vibrational Energy (zpe) 26022.0 cm^-1
Scaled (by 0.9591) Zero Point Vibrational Energy (zpe) 24957.7 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 B2PLYP=FULLultrafine/aug-cc-pVTZ

A	B	C
0.28257	0.06993	0.05786

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

Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.307	0.032	0.000
C2	-0.909	-0.517	0.000
O3	0.000	0.479	0.000
O4	-0.615	-1.688	0.000
C5	1.383	0.065	0.000
C6	2.229	1.314	0.000
H7	-3.017	-0.786	0.000
H8	-2.458	0.657	0.877
H9	-2.458	0.657	-0.877
H10	1.562	-0.550	0.879
H11	1.562	-0.550	-0.879
H12	3.283	1.041	0.000
H13	2.031	1.917	-0.883
H14	2.031	1.917	0.883

Atom - Atom Distances (Å)

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5013	2.3493	2.4127	3.6899	4.7133	1.0835	1.0877	1.0877	4.0098	4.0098	5.6799	4.8107	4.8107
C2	1.5013		1.3480	1.2077	2.3651	3.6331	2.1247	2.1320	2.1320	2.6232	2.6232	4.4723	3.9172	3.9172
O3	2.3493	1.3480		2.2520	1.4436	2.3805	3.2710	2.6156	2.6156	2.0667	2.0667	3.3309	2.6405	2.6405
O4	2.4127	1.2077	2.2520		2.6580	4.1348	2.5657	3.1090	3.1090	2.6088	2.6088	4.7580	4.5577	4.5577
C5	3.6899	2.3651	1.4436	2.6580		1.5081	4.4815	3.9840	3.9840	1.0880	1.0880	2.1358	2.1513	2.1513
C6	4.7133	3.6331	2.3805	4.1348	1.5081		5.6505	4.8132	4.8132	2.1661	2.1661	1.0886	1.0877	1.0877
H7	1.0835	2.1247	3.2710	2.5657	4.4815	5.6505		1.7791	1.7791	4.6684	4.6684	6.5594	5.7932	5.7932
H8	1.0877	2.1320	2.6156	3.1090	3.9840	4.8132	1.7791		1.7545	4.1971	4.5498	5.8201	4.9829	4.6617
H9	1.0877	2.1320	2.6156	3.1090	3.9840	4.8132	1.7791	1.7545		4.5498	4.1971	5.8201	4.6617	4.9829
H10	4.0098	2.6232	2.0667	2.6088	1.0880	2.1661	4.6684	4.1971	4.5498		1.7585	2.5033	3.0679	2.5114
H11	4.0098	2.6232	2.0667	2.6088	1.0880	2.1661	4.6684	4.5498	4.1971	1.7585		2.5033	2.5114	3.0679
H12	5.6799	4.4723	3.3309	4.7580	2.1358	1.0886	6.5594	5.8201	5.8201	2.5033	2.5033		1.7653	1.7653
H13	4.8107	3.9172	2.6405	4.5577	2.1513	1.0877	5.7932	4.9829	4.6617	3.0679	2.5114	1.7653		1.7658
H14	4.8107	3.9172	2.6405	4.5577	2.1513	1.0877	5.7932	4.6617	4.9829	2.5114	3.0679	1.7653	1.7658

picture of Ethyl acetate state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.967	C1	C2	O4	125.559
C2	C1	H7	109.509	C2	C1	H8	109.840
C2	C1	H9	109.840	C2	O3	C5	115.774
O3	C2	O4	123.474	O3	C5	C6	107.486
O3	C5	H10	108.631	O3	C5	H11	108.631
C5	C6	H12	109.613	C5	C6	H13	110.905
C5	C6	H14	110.905	C6	C5	H10	112.086
C6	C5	H11	112.086	H7	C1	H8	110.054
H7	C1	H9	110.054	H8	C1	H9	107.519
H10	C5	H11	107.825	H12	C6	H13	108.410
H12	C6	H14	108.410	H13	C6	H14	108.523

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.553
2	C	0.300
3	O	-0.167
4	O	-0.623
5	C	-0.105
6	C	-0.833
7	H	0.304
8	H	0.222
9	H	0.222
10	H	0.266
11	H	0.266
12	H	0.269
13	H	0.216
14	H	0.216

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

	x	y	z	Total
	0.326	2.025	0.000	2.051
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.960	-1.066	-0.006
y	-1.066	-43.468	-0.011
z	-0.006	-0.011	-35.980

Traceless
	x	y	z
x	8.764	-1.066	-0.006
y	-1.066	-9.998	-0.011
z	-0.006	-0.011	1.234

Polar
3z²-r²	2.468
x²-y²	12.508
xy	-1.066
xz	-0.006
yz	-0.011

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

	x	y	z
x	10.264	0.597	0.000
y	0.597	8.894	0.001
z	0.000	0.001	6.933

<r²> (average value of r²) Å²

<r²>	201.047
(<r²>)^1/2	14.179

All results from a given calculation for C₄H₈O₂ (Ethyl acetate)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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All results from a given calculation for C4H8O2 (Ethyl acetate)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

All results from a given calculation for C₄H₈O₂ (Ethyl acetate)