CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-384.094104
Energy at 298.15K	-384.108109
HF Energy	-384.094104
Nuclear repulsion energy	414.115219

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3289	2981	25.47
2	A	3271	2965	29.58
3	A	3251	2947	54.63
4	A	3249	2945	34.57
5	A	3245	2941	1.17
6	A	3235	2932	63.86
7	A	3220	2919	26.51
8	A	3218	2917	11.76
9	A	3199	2900	45.19
10	A	3175	2878	29.30
11	A	3165	2868	10.45
12	A	3163	2867	43.10
13	A	1959	1776	314.52
14	A	1642	1489	31.94
15	A	1625	1473	13.59
16	A	1622	1470	1.75
17	A	1620	1468	6.32
18	A	1613	1462	6.96
19	A	1610	1460	7.80
20	A	1609	1459	0.04
21	A	1606	1455	0.13
22	A	1598	1449	0.08
23	A	1560	1414	10.81
24	A	1532	1389	3.85
25	A	1524	1382	3.92
26	A	1449	1313	190.20
27	A	1362	1235	1.75
28	A	1343	1217	166.75
29	A	1341	1216	1.15
30	A	1306	1184	205.96
31	A	1290	1170	3.01
32	A	1155	1047	16.70
33	A	1143	1036	0.38
34	A	1101	998	11.31
35	A	1049	951	0.00
36	A	1018	923	1.82
37	A	1014	919	1.62
38	A	949	860	11.38
39	A	863	782	9.82
40	A	856	776	2.14
41	A	631	572	5.70
42	A	532	482	3.36
43	A	406	368	1.42
44	A	392	355	13.04
45	A	365	330	0.19
46	A	343	311	6.53
47	A	314	284	2.37
48	A	280	254	0.01
49	A	278	252	2.33
50	A	219	199	0.70
51	A	214	194	2.44
52	A	177	160	0.02
53	A	130	117	2.32
54	A	40	36	1.33

Unscaled Zero Point Vibrational Energy (zpe) 40678.9 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 36871.4 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 HF/Def2TZVPP

A	B	C
0.10676	0.05050	0.04465

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.901	1.127	-0.001
C2	-0.971	-0.090	-0.000
C3	0.476	0.388	-0.000
C4	-1.215	-0.938	-1.259
C5	-1.215	-0.935	1.261
O6	1.359	-0.604	-0.000
O7	0.825	1.517	-0.000
C8	2.734	-0.249	0.000
H9	-1.740	1.744	-0.874
H10	-1.740	1.746	0.870
H11	-2.933	0.798	-0.001
H12	-0.586	-1.816	-1.277
H13	-1.028	-0.367	-2.161
H14	-2.249	-1.260	-1.282
H15	-0.586	-1.813	1.281
H16	-1.028	-0.363	2.162
H17	-2.249	-1.258	1.284
H18	3.279	-1.179	0.002
H19	2.971	0.329	0.878
H20	2.972	0.326	-0.880

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		1.5308	2.4890	2.5131	2.5131	3.6905	2.7540	4.8349	1.0811	1.0811	1.0835	3.4661	2.7677	2.7310	3.4661	2.7676	2.7311	5.6699	5.0142	5.0155
C2	1.5308		1.5238	1.5378	1.5379	2.3860	2.4101	3.7088	2.1721	2.1721	2.1536	2.1814	2.1798	2.1553	2.1814	2.1798	2.1553	4.3879	4.0603	4.0614
C3	2.4890	1.5238		2.4903	2.4901	1.3277	1.1822	2.3464	2.7415	2.7413	3.4338	2.7589	2.7387	3.4323	2.7585	2.7384	3.4322	3.2113	2.6457	2.6471
C4	2.5131	1.5378	2.4903		2.5202	2.8845	3.4316	4.2020	2.7603	3.4662	2.7478	1.0800	1.0839	1.0828	2.7591	3.4742	2.7639	4.6741	4.8678	4.3901
C5	2.5131	1.5379	2.4901	2.5202		2.8852	3.4305	4.2020	3.4662	2.7603	2.7478	2.7591	3.4742	2.7640	1.0800	1.0839	1.0828	4.6737	4.3893	4.8688
O6	3.6905	2.3860	1.3277	2.8845	2.8852		2.1871	1.4206	3.9852	3.9856	4.5152	2.6227	3.2281	3.8839	2.6233	3.2293	3.8844	2.0048	2.0596	2.0595
O7	2.7540	2.4101	1.1822	3.4316	3.4305	2.1871		2.6007	2.7200	2.7190	3.8268	3.8377	3.4138	4.3365	3.8366	3.4120	4.3357	3.6453	2.6050	2.6075
C8	4.8349	3.7088	2.3464	4.2020	4.2020	1.4206	2.6007		4.9759	4.9760	5.7635	3.8866	4.3401	5.2434	3.8865	4.3403	5.2434	1.0774	1.0779	1.0780
H9	1.0811	2.1721	2.7415	2.7603	3.4662	3.9852	2.7200	4.9759		1.7441	1.7550	3.7640	2.5737	3.0744	4.3161	3.7634	3.7320	5.8743	5.2219	4.9210
H10	1.0811	2.1721	2.7413	3.4662	2.7603	3.9856	2.7190	4.9760	1.7441		1.7550	4.3161	3.7635	3.7319	3.7640	2.5736	3.0745	5.8741	4.9196	5.2233
H11	1.0835	2.1536	3.4338	2.7478	2.7478	4.5152	3.8268	5.7635	1.7550	1.7550		3.7379	3.1076	2.5193	3.7379	3.1075	2.5195	6.5196	5.9876	5.9888
H12	3.4661	2.1814	2.7589	1.0800	2.7591	2.6227	3.8377	3.8866	3.7640	4.3161	3.7379		1.7535	1.7531	2.5579	3.7594	3.1043	4.1207	4.6791	4.1715
H13	2.7677	2.1798	2.7387	1.0839	3.4742	3.2281	3.4138	4.3401	2.5737	3.7635	3.1076	1.7535		1.7498	3.7594	4.3233	3.7624	4.8875	5.0707	4.2567
H14	2.7310	2.1553	3.4323	1.0828	2.7640	3.8839	4.3365	5.2434	3.0744	3.7319	2.5193	1.7531	1.7498		3.1045	3.7624	2.5660	5.6756	5.8680	5.4710
H15	3.4661	2.1814	2.7585	2.7591	1.0800	2.6233	3.8366	3.8865	4.3161	3.7640	3.7379	2.5579	3.7594	3.1045		1.7535	1.7531	4.1201	4.1709	4.6796
H16	2.7676	2.1798	2.7384	3.4742	1.0839	3.2293	3.4120	4.3403	3.7634	2.5736	3.1075	3.7594	4.3233	3.7624	1.7535		1.7498	4.8870	4.2560	5.0718
H17	2.7311	2.1553	3.4322	2.7639	1.0828	3.8844	4.3357	5.2434	3.7320	3.0745	2.5195	3.1043	3.7624	2.5660	1.7531	1.7498		5.6752	5.4702	5.8689
H18	5.6699	4.3879	3.2113	4.6741	4.6737	2.0048	3.6453	1.0774	5.8743	5.8741	6.5196	4.1207	4.8875	5.6756	4.1201	4.8870	5.6752		1.7710	1.7710
H19	5.0142	4.0603	2.6457	4.8678	4.3893	2.0596	2.6050	1.0779	5.2219	4.9196	5.9876	4.6791	5.0707	5.8680	4.1709	4.2560	5.4702	1.7710		1.7583
H20	5.0155	4.0614	2.6471	4.3901	4.8688	2.0595	2.6075	1.0780	4.9210	5.2233	5.9888	4.1715	4.2567	5.4710	4.6796	5.0718	5.8689	1.7710	1.7583

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	109.141	C1	C2	C4	109.963
C1	C2	C5	109.962	C2	C1	H9	111.372
C2	C1	H10	111.373	C2	C1	H11	109.744
C2	C3	O6	113.422	C2	C3	O7	125.443
C2	C4	H12	111.683	C2	C4	H13	111.315
C2	C4	H14	109.428	C2	C5	H15	111.681
C2	C5	H16	111.314	C2	C5	H17	109.429
C3	C2	C4	108.858	C3	C2	C5	108.841
C3	O6	C8	117.209	C4	C2	C5	110.046
O6	C3	O7	121.135	O6	C8	H18	105.935
O6	C8	H19	110.287	O6	C8	H20	110.281
H9	C1	H10	107.540	H9	C1	H11	108.350
H10	C1	H11	108.352	H12	C4	H13	108.260
H12	C4	H14	108.305	H13	C4	H14	107.722
H15	C5	H16	108.261	H15	C5	H17	108.304
H16	C5	H17	107.723	H18	C8	H19	110.511
H18	C8	H20	110.505	H19	C8	H20	109.287

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.220
2	C	0.348
3	C	0.411
4	C	-0.289
5	C	-0.289
6	O	-0.385
7	O	-0.460
8	C	-0.001
9	H	0.072
10	H	0.072
11	H	0.062
12	H	0.084
13	H	0.073
14	H	0.064
15	H	0.084
16	H	0.073
17	H	0.064
18	H	0.083
19	H	0.078
20	H	0.078

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

	x	y	z	Total
	0.021	-2.030	0.000	2.030
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.077	-1.974	0.000
y	-1.974	-55.916	0.000
z	0.000	0.000	-49.163

Traceless
	x	y	z
x	8.463	-1.974	0.000
y	-1.974	-9.296	0.000
z	0.000	0.000	0.833

Polar
3z²-r²	1.667
x²-y²	11.839
xy	-1.974
xz	0.000
yz	0.000

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

	x	y	z
x	11.802	-0.118	0.000
y	-0.118	10.735	0.000
z	0.000	0.000	9.843

<r²> (average value of r²) Å²

<r²>	294.662
(<r²>)^1/2	17.166

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

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

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