CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-386.240604
Energy at 298.15K	-386.253999
HF Energy	-386.240604
Nuclear repulsion energy	411.258106

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3203	3051	15.13
2	A	3166	3016	25.76
3	A	3164	3014	16.15
4	A	3159	3009	35.15
5	A	3156	3006	1.41
6	A	3152	3002	33.44
7	A	3139	2990	27.15
8	A	3138	2989	12.35
9	A	3079	2933	35.39
10	A	3070	2925	30.48
11	A	3061	2916	17.73
12	A	3059	2914	36.27
13	A	1834	1747	256.32
14	A	1535	1462	39.50
15	A	1510	1439	12.74
16	A	1506	1435	9.82
17	A	1503	1432	11.62
18	A	1501	1430	0.27
19	A	1500	1429	9.41
20	A	1491	1421	7.05
21	A	1488	1417	0.46
22	A	1482	1412	0.00
23	A	1442	1374	15.93
24	A	1413	1346	6.63
25	A	1409	1342	9.78
26	A	1342	1278	145.92
27	A	1272	1212	11.31
28	A	1248	1189	1.67
29	A	1244	1185	170.95
30	A	1209	1151	106.72
31	A	1184	1128	1.04
32	A	1072	1021	10.08
33	A	1055	1005	0.21
34	A	1032	983	4.67
35	A	975	929	0.02
36	A	961	916	2.42
37	A	952	907	1.24
38	A	892	850	13.07
39	A	811	772	1.82
40	A	789	752	5.15
41	A	598	569	2.89
42	A	504	481	2.89
43	A	389	370	1.18
44	A	372	354	10.91
45	A	347	331	0.42
46	A	328	313	7.00
47	A	289	275	3.78
48	A	254	242	0.04
49	A	240	229	1.37
50	A	201	192	2.22
51	A	179	170	0.35
52	A	152	145	0.22
53	A	111	105	2.58
54	A	15	14	0.68

Unscaled Zero Point Vibrational Energy (zpe) 38587.4 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 36758.3 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 wB97X-D/cc-pVDZ

A	B	C
0.10524	0.05016	0.04416

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.908	1.127	-0.001
C2	-0.975	-0.089	-0.000
C3	0.475	0.396	-0.000
C4	-1.218	-0.942	-1.260
C5	-1.217	-0.940	1.262
O6	1.357	-0.626	-0.000
O7	0.835	1.551	-0.000
C8	2.741	-0.258	0.000
H9	-1.745	1.751	-0.884
H10	-1.745	1.752	0.880
H11	-2.950	0.790	-0.001
H12	-0.575	-1.826	-1.274
H13	-1.031	-0.366	-2.173
H14	-2.261	-1.273	-1.280
H15	-0.575	-1.823	1.277
H16	-1.031	-0.362	2.173
H17	-2.261	-1.271	1.282
H18	3.293	-1.197	0.002
H19	2.978	0.330	0.889
H20	2.979	0.328	-0.890

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5329	2.4922	2.5188	2.5188	3.7053	2.7758	4.8513	1.0930	1.0930	1.0948	3.4809	2.7772	2.7427	3.4809	2.7771	2.7427	5.6967	5.0301	5.0314
C2	1.5329		1.5284	1.5411	1.5411	2.3925	2.4427	3.7203	2.1815	2.1816	2.1615	2.1906	2.1908	2.1667	2.1906	2.1909	2.1667	4.4096	4.0737	4.0747
C3	2.4922	1.5284		2.4982	2.4979	1.3495	1.2102	2.3593	2.7466	2.7464	3.4467	2.7674	2.7507	3.4505	2.7670	2.7503	3.4503	3.2375	2.6579	2.6591
C4	2.5188	1.5411	2.4982		2.5223	2.8835	3.4667	4.2110	2.7697	3.4817	2.7545	1.0927	1.0950	1.0948	2.7618	3.4871	2.7679	4.6909	4.8832	4.4005
C5	2.5188	1.5411	2.4979	2.5223		2.8840	3.4656	4.2108	3.4816	2.7698	2.7544	2.7618	3.4871	2.7680	1.0927	1.0950	1.0948	4.6903	4.3996	4.8838
O6	3.7053	2.3925	1.3495	2.8835	2.8840		2.2380	1.4330	4.0061	4.0062	4.5329	2.6064	3.2386	3.8915	2.6068	3.2394	3.8919	2.0191	2.0821	2.0820
O7	2.7758	2.4427	1.2102	3.4667	3.4656	2.2380		2.6276	2.7351	2.7339	3.8606	3.8747	3.4464	4.3819	3.8736	3.4445	4.3810	3.6866	2.6216	2.6239
C8	4.8513	3.7203	2.3593	4.2110	4.2108	1.4330	2.6276		4.9946	4.9944	5.7867	3.8835	4.3552	5.2627	3.8832	4.3549	5.2625	1.0893	1.0919	1.0919
H9	1.0930	2.1815	2.7466	2.7697	3.4816	4.0061	2.7351	4.9946		1.7644	1.7757	3.7832	2.5787	3.0929	4.3374	3.7838	3.7534	5.9041	5.2415	4.9342
H10	1.0930	2.1816	2.7464	3.4817	2.7698	4.0062	2.7339	4.9944	1.7644		1.7758	4.3374	3.7838	3.7534	3.7832	2.5787	3.0932	5.9037	4.9327	5.2426
H11	1.0948	2.1615	3.4467	2.7545	2.7544	4.5329	3.8606	5.7867	1.7757	1.7758		3.7553	3.1198	2.5235	3.7553	3.1196	2.5235	6.5513	6.0119	6.0131
H12	3.4809	2.1906	2.7674	1.0927	2.7618	2.6064	3.8747	3.8835	3.7832	4.3374	3.7553		1.7742	1.7743	2.5506	3.7726	3.1118	4.1214	4.6855	4.1736
H13	2.7772	2.1908	2.7507	1.0950	3.4871	3.2386	3.4464	4.3552	2.5787	3.7838	3.1198	1.7742		1.7698	3.7725	4.3457	3.7772	4.9112	5.0928	4.2674
H14	2.7427	2.1667	3.4505	1.0948	2.7680	3.8915	4.3819	5.2627	3.0929	3.7534	2.5235	1.7743	1.7698		3.1119	3.7772	2.5624	5.7007	5.8930	5.4933
H15	3.4809	2.1906	2.7670	2.7618	1.0927	2.6068	3.8736	3.8832	4.3374	3.7832	3.7553	2.5506	3.7725	3.1119		1.7743	1.7743	4.1205	4.1729	4.6857
H16	2.7771	2.1909	2.7503	3.4871	1.0950	3.2394	3.4445	4.3549	3.7838	2.5787	3.1196	3.7726	4.3457	3.7772	1.7743		1.7698	4.9103	4.2665	5.0935
H17	2.7427	2.1667	3.4503	2.7679	1.0948	3.8919	4.3810	5.2625	3.7534	3.0932	2.5235	3.1118	3.7772	2.5624	1.7743	1.7698		5.7001	5.4924	5.8937
H18	5.6967	4.4096	3.2375	4.6909	4.6903	2.0191	3.6866	1.0893	5.9041	5.9037	6.5513	4.1214	4.9112	5.7007	4.1205	4.9103	5.7001		1.7943	1.7942
H19	5.0301	4.0737	2.6579	4.8832	4.3996	2.0821	2.6216	1.0919	5.2415	4.9327	6.0119	4.6855	5.0928	5.8930	4.1729	4.2665	5.4924	1.7943		1.7795
H20	5.0314	4.0747	2.6591	4.4005	4.8838	2.0820	2.6239	1.0919	4.9342	5.2426	6.0131	4.1736	4.2674	5.4933	4.6857	5.0935	5.8937	1.7942	1.7795

picture of Methyl pivalate state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.998	C1	C2	C4	110.051
C1	C2	C5	110.049	C2	C1	H9	111.257
C2	C1	H10	111.260	C2	C1	H11	109.558
C2	C3	O6	112.324	C2	C3	O7	125.840
C2	C4	H12	111.414	C2	C4	H13	111.293
C2	C4	H14	109.397	C2	C5	H15	111.410
C2	C5	H16	111.292	C2	C5	H17	109.398
C3	C2	C4	108.949	C3	C2	C5	108.932
C3	O6	C8	115.939	C4	C2	C5	109.834
O6	C3	O7	121.836	O6	C8	H18	105.548
O6	C8	H19	110.369	O6	C8	H20	110.360
H9	C1	H10	107.643	H9	C1	H11	108.515
H10	C1	H11	108.518	H12	C4	H13	108.388
H12	C4	H14	108.405	H13	C4	H14	107.833
H15	C5	H16	108.390	H15	C5	H17	108.405
H16	C5	H17	107.835	H18	C8	H19	110.693
H18	C8	H20	110.688	H19	C8	H20	109.149

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.549
2	C	0.104
3	C	0.304
4	C	-0.470
5	C	-0.470
6	O	-0.277
7	O	-0.467
8	C	-0.177
9	H	0.174
10	H	0.174
11	H	0.151
12	H	0.177
13	H	0.165
14	H	0.161
15	H	0.177
16	H	0.165
17	H	0.161
18	H	0.158
19	H	0.170
20	H	0.170

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

	x	y	z	Total
	0.109	-1.934	0.000	1.937
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.637	-1.977	0.000
y	-1.977	-55.846	0.000
z	0.000	0.000	-49.181

Traceless
	x	y	z
x	8.877	-1.977	0.000
y	-1.977	-9.437	0.000
z	0.000	0.000	0.560

Polar
3z²-r²	1.120
x²-y²	12.209
xy	-1.977
xz	0.000
yz	0.000

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

	x	y	z
x	12.484	-0.111	-0.000
y	-0.111	11.384	-0.000
z	-0.000	-0.000	10.128

<r²> (average value of r²) Å²

<r²>	297.103
(<r²>)^1/2	17.237

All results from a given calculation for C₆H₁₂O₂ (Methyl pivalate)

using model chemistry: wB97X-D/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 C6H12O2 (Methyl pivalate)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂O₂ (Methyl pivalate)