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 B97D3/daug-cc-pVTZ

	hartrees
Energy at 0K	-307.644405
Energy at 298.15K
HF Energy	-307.644405
Nuclear repulsion energy	242.363150

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 B97D3/daug-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'	3112	3112	8.85	61.80	0.66	0.79
2	A'	3060	3060	26.53	76.42	0.68	0.81
3	A'	3003	3003	6.44	162.07	0.01	0.01
4	A'	2998	2998	17.17	133.24	0.04	0.07
5	A'	2990	2990	20.58	205.82	0.00	0.01
6	A'	1738	1738	258.02	8.99	0.21	0.35
7	A'	1487	1487	5.65	0.96	0.73	0.85
8	A'	1469	1469	2.66	7.30	0.75	0.86
9	A'	1444	1444	15.16	6.09	0.58	0.73
10	A'	1392	1392	5.69	1.81	0.58	0.73
11	A'	1371	1371	16.00	0.22	0.67	0.81
12	A'	1359	1359	19.61	1.67	0.42	0.59
13	A'	1213	1213	371.01	1.78	0.53	0.69
14	A'	1110	1110	7.55	6.84	0.10	0.18
15	A'	1027	1027	152.23	2.10	0.73	0.84
16	A'	989	989	7.56	1.39	0.15	0.26
17	A'	918	918	12.72	2.07	0.11	0.20
18	A'	831	831	9.31	7.32	0.21	0.35
19	A'	621	621	3.32	8.72	0.20	0.34
20	A'	424	424	0.90	0.44	0.58	0.73
21	A'	360	360	7.73	4.28	0.21	0.35
22	A'	190	190	5.27	0.42	0.50	0.67
23	A"	3068	3068	41.94	20.29	0.75	0.86
24	A"	3064	3064	6.35	56.08	0.75	0.86
25	A"	3034	3034	5.95	85.76	0.75	0.86
26	A"	1459	1459	5.88	5.18	0.75	0.86
27	A"	1449	1449	7.35	4.24	0.75	0.86
28	A"	1270	1270	0.83	3.67	0.75	0.86
29	A"	1151	1151	3.05	0.58	0.75	0.86
30	A"	1039	1039	4.29	0.08	0.75	0.86
31	A"	799	799	0.72	0.24	0.75	0.86
32	A"	593	593	3.74	0.31	0.75	0.86
33	A"	257	257	0.84	0.02	0.75	0.86
34	A"	149	149	4.43	0.04	0.75	0.86
35	A"	63	63	0.38	0.20	0.75	0.86
36	A"	25	25	0.27	0.14	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 25264.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 25264.0 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 B97D3/daug-cc-pVTZ

A	B	C
0.27904	0.06889	0.05702

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

Geometric Data calculated at B97D3/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.319	0.035	0.000
C2	-0.916	-0.524	0.000
O3	0.000	0.480	0.000
O4	-0.626	-1.701	0.000
C5	1.395	0.069	0.000
C6	2.246	1.323	0.000
H7	-3.037	-0.784	0.000
H8	-2.472	0.665	0.881
H9	-2.472	0.665	-0.881
H10	1.576	-0.551	0.884
H11	1.576	-0.551	-0.884
H12	3.305	1.046	0.000
H13	2.049	1.931	-0.888
H14	2.049	1.931	0.888

Atom - Atom Distances (Å)

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5106	2.3614	2.4251	3.7147	4.7428	1.0894	1.0942	1.0942	4.0367	4.0367	5.7140	4.8442	4.8442
C2	1.5106		1.3595	1.2121	2.3864	3.6616	2.1369	2.1476	2.1476	2.6441	2.6441	4.5034	3.9510	3.9510
O3	2.3614	1.3595		2.2697	1.4548	2.3984	3.2897	2.6305	2.6305	2.0803	2.0803	3.3528	2.6632	2.6632
O4	2.4251	1.2121	2.2697		2.6874	4.1705	2.5792	3.1279	3.1279	2.6371	2.6371	4.7959	4.5981	4.5981
C5	3.7147	2.3864	1.4548	2.6874		1.5148	4.5139	4.0108	4.0108	1.0946	1.0946	2.1447	2.1641	2.1641
C6	4.7428	3.6616	2.3984	4.1705	1.5148		5.6873	4.8435	4.8435	2.1773	2.1773	1.0948	1.0940	1.0940
H7	1.0894	2.1369	3.2897	2.5792	4.5139	5.6873		1.7883	1.7883	4.7025	4.7025	6.6006	5.8337	5.8337
H8	1.0942	2.1476	2.6305	3.1279	4.0108	4.8435	1.7883		1.7625	4.2262	4.5800	5.8555	5.0169	4.6947
H9	1.0942	2.1476	2.6305	3.1279	4.0108	4.8435	1.7883	1.7625		4.5800	4.2262	5.8555	4.6947	5.0169
H10	4.0367	2.6441	2.0803	2.6371	1.0946	2.1773	4.7025	4.2262	4.5800		1.7681	2.5141	3.0861	2.5268
H11	4.0367	2.6441	2.0803	2.6371	1.0946	2.1773	4.7025	4.5800	4.2262	1.7681		2.5141	2.5268	3.0861
H12	5.7140	4.5034	3.3528	4.7959	2.1447	1.0948	6.6006	5.8555	5.8555	2.5141	2.5141		1.7743	1.7743
H13	4.8442	3.9510	2.6632	4.5981	2.1641	1.0940	5.8337	5.0169	4.6947	3.0861	2.5268	1.7743		1.7756
H14	4.8442	3.9510	2.6632	4.5981	2.1641	1.0940	5.8337	4.6947	5.0169	2.5268	3.0861	1.7743	1.7756

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	110.618	C1	C2	O4	125.569
C2	C1	H7	109.480	C2	C1	H8	110.048
C2	C1	H9	110.048	C2	O3	C5	115.941
O3	C2	O4	123.813	O3	C5	C6	107.719
O3	C5	H10	108.545	O3	C5	H11	108.545
C5	C6	H12	109.487	C5	C6	H13	111.074
C5	C6	H14	111.074	C6	C5	H10	112.102
C6	C5	H11	112.102	H7	C1	H8	109.970
H7	C1	H9	109.970	H8	C1	H9	107.302
H10	C5	H11	107.724	H12	C6	H13	108.314
H12	C6	H14	108.314	H13	C6	H14	108.492

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.175
2	C	1.185
3	O	-0.043
4	O	-1.456
5	C	-0.077
6	C	-0.536
7	H	0.101
8	H	0.050
9	H	0.050
10	H	0.261
11	H	0.261
12	H	0.097
13	H	0.142
14	H	0.142

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

	x	y	z	Total
	0.372	2.028	0.000	2.061
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.836	-1.045	0.000
y	-1.045	-43.118	0.000
z	0.000	0.000	-35.816

Traceless
	x	y	z
x	8.631	-1.045	0.000
y	-1.045	-9.792	0.000
z	0.000	0.000	1.161

Polar
3z²-r²	2.321
x²-y²	12.282
xy	-1.045
xz	0.000
yz	0.000

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

	x	y	z
x	10.983	0.652	0.000
y	0.652	9.285	0.000
z	0.000	0.000	7.215

<r²> (average value of r²) Å²

<r²>	203.502
(<r²>)^1/2	14.265

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B97D3/daug-cc-pVTZ

	hartrees
Energy at 0K	-307.644405
Energy at 298.15K
HF Energy	-307.644405
Nuclear repulsion energy	242.357817

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 B97D3/daug-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'	3113	3113	8.88	61.98	0.65	0.79
2	A'	3060	3060	26.56	76.09	0.68	0.81
3	A'	3003	3003	6.41	162.07	0.01	0.01
4	A'	2998	2998	17.18	134.43	0.04	0.07
5	A'	2990	2990	20.64	204.92	0.01	0.01
6	A'	1739	1739	258.22	9.00	0.21	0.35
7	A'	1487	1487	5.64	0.97	0.73	0.85
8	A'	1469	1469	2.67	7.30	0.75	0.86
9	A'	1444	1444	15.09	6.08	0.58	0.73
10	A'	1392	1392	5.72	1.81	0.58	0.73
11	A'	1371	1371	15.86	0.22	0.67	0.80
12	A'	1359	1359	19.64	1.68	0.41	0.59
13	A'	1212	1212	370.46	1.79	0.53	0.69
14	A'	1110	1110	7.57	6.83	0.10	0.18
15	A'	1027	1027	152.49	2.10	0.73	0.84
16	A'	989	989	7.94	1.38	0.15	0.26
17	A'	918	918	12.95	2.07	0.11	0.20
18	A'	831	831	9.37	7.32	0.21	0.35
19	A'	621	621	3.32	8.72	0.20	0.34
20	A'	424	424	0.90	0.43	0.58	0.74
21	A'	360	360	7.70	4.28	0.21	0.35
22	A'	190	190	5.28	0.42	0.50	0.67
23	A"	3069	3069	41.77	20.49	0.75	0.86
24	A"	3064	3064	6.42	56.12	0.75	0.86
25	A"	3034	3034	6.10	85.53	0.75	0.86
26	A"	1459	1459	5.88	5.18	0.75	0.86
27	A"	1449	1449	7.36	4.24	0.75	0.86
28	A"	1270	1270	0.83	3.67	0.75	0.86
29	A"	1151	1151	3.05	0.58	0.75	0.86
30	A"	1039	1039	4.31	0.08	0.75	0.86
31	A"	799	799	0.72	0.24	0.75	0.86
32	A"	593	593	3.74	0.31	0.75	0.86
33	A"	257	257	0.84	0.02	0.75	0.86
34	A"	148	148	4.41	0.04	0.75	0.86
35	A"	63	63	0.38	0.20	0.75	0.86
36	A"	21	21	0.27	0.14	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 25261.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 25261.3 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 B97D3/daug-cc-pVTZ

A	B	C
0.27897	0.06889	0.05701

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

Geometric Data calculated at B97D3/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.319	0.036	0.000
C2	-0.916	-0.525	0.000
O3	0.000	0.480	0.000
O4	-0.627	-1.701	0.000
C5	1.395	0.069	0.000
C6	2.246	1.322	0.000
H7	-3.038	-0.782	0.000
H8	-2.471	0.667	0.881
H9	-2.471	0.667	-0.881
H10	1.576	-0.551	0.884
H11	1.576	-0.551	-0.884
H12	3.305	1.045	0.000
H13	2.050	1.931	-0.888
H14	2.050	1.931	0.888

Atom - Atom Distances (Å)

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5106	2.3611	2.4254	3.7145	4.7427	1.0893	1.0942	1.0942	4.0367	4.0367	5.7138	4.8443	4.8443
C2	1.5106		1.3599	1.2119	2.3868	3.6622	2.1375	2.1475	2.1475	2.6443	2.6443	4.5038	3.9519	3.9519
O3	2.3611	1.3599		2.2698	1.4547	2.3987	3.2900	2.6296	2.6296	2.0803	2.0803	3.3530	2.6638	2.6638
O4	2.4254	1.2119	2.2698		2.6876	4.1709	2.5809	3.1280	3.1280	2.6374	2.6374	4.7960	4.5986	4.5986
C5	3.7145	2.3868	1.4547	2.6876		1.5148	4.5146	4.0099	4.0099	1.0946	1.0946	2.1446	2.1641	2.1641
C6	4.7427	3.6622	2.3987	4.1709	1.5148		5.6879	4.8427	4.8427	2.1772	2.1772	1.0948	1.0939	1.0939
H7	1.0893	2.1375	3.2900	2.5809	4.5146	5.6879		1.7882	1.7882	4.7036	4.7036	6.6012	5.8343	5.8343
H8	1.0942	2.1475	2.6296	3.1280	4.0099	4.8427	1.7882		1.7622	4.2255	4.5794	5.8547	5.0163	4.6941
H9	1.0942	2.1475	2.6296	3.1280	4.0099	4.8427	1.7882	1.7622		4.5794	4.2255	5.8547	4.6941	5.0163
H10	4.0367	2.6443	2.0803	2.6374	1.0946	2.1772	4.7036	4.2255	4.5794		1.7679	2.5138	3.0860	2.5267
H11	4.0367	2.6443	2.0803	2.6374	1.0946	2.1772	4.7036	4.5794	4.2255	1.7679		2.5138	2.5267	3.0860
H12	5.7138	4.5038	3.3530	4.7960	2.1446	1.0948	6.6012	5.8547	5.8547	2.5138	2.5138		1.7742	1.7742
H13	4.8443	3.9519	2.6638	4.5986	2.1641	1.0939	5.8343	5.0163	4.6941	3.0860	2.5267	1.7742		1.7755
H14	4.8443	3.9519	2.6638	4.5986	2.1641	1.0939	5.8343	4.6941	5.0163	2.5267	3.0860	1.7742	1.7755

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	110.573	C1	C2	O4	125.616
C2	C1	H7	109.535	C2	C1	H8	110.037
C2	C1	H9	110.037	C2	O3	C5	115.945
O3	C2	O4	123.811	O3	C5	C6	107.742
O3	C5	H10	108.545	O3	C5	H11	108.545
C5	C6	H12	109.482	C5	C6	H13	111.081
C5	C6	H14	111.081	C6	C5	H10	112.096
C6	C5	H11	112.096	H7	C1	H8	109.965
H7	C1	H9	109.965	H8	C1	H9	107.275
H10	C5	H11	107.713	H12	C6	H13	108.308
H12	C6	H14	108.308	H13	C6	H14	108.495

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.174
2	C	1.182
3	O	-0.043
4	O	-1.455
5	C	-0.076
6	C	-0.537
7	H	0.101
8	H	0.050
9	H	0.050
10	H	0.261
11	H	0.261
12	H	0.096
13	H	0.142
14	H	0.142

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

	x	y	z	Total
	0.371	2.026	0.000	2.059
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	10.983	0.651	0.000
y	0.651	9.285	0.000
z	0.000	0.000	7.215

<r²> (average value of r²) Å²

<r²>	203.514
(<r²>)^1/2	14.266

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

using model chemistry: B97D3/daug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

	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 C4H8O2 (Ethyl acetate)

using model chemistry: B97D3/daug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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