CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/cc-pVTZ

	hartrees
Energy at 0K	-386.373677
Energy at 298.15K	-386.387091
HF Energy	-386.373677
Nuclear repulsion energy	413.039195

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 mPW1PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3047	13.67
2	A	3146	3017	24.08
3	A	3145	3017	32.29
4	A	3144	3016	15.32
5	A	3142	3014	0.13
6	A	3136	3008	28.69
7	A	3122	2995	23.89
8	A	3121	2993	10.07
9	A	3069	2944	31.86
10	A	3062	2937	23.79
11	A	3053	2928	12.27
12	A	3051	2927	28.26
13	A	1823	1749	226.12
14	A	1523	1461	33.27
15	A	1504	1443	14.69
16	A	1501	1439	3.48
17	A	1499	1437	7.41
18	A	1489	1429	0.19
19	A	1484	1424	0.43
20	A	1484	1424	9.13
21	A	1476	1416	0.11
22	A	1475	1414	11.63
23	A	1430	1372	12.64
24	A	1402	1345	6.39
25	A	1396	1339	7.69
26	A	1324	1270	93.81
27	A	1265	1214	7.65
28	A	1242	1191	2.04
29	A	1226	1176	178.54
30	A	1196	1147	139.75
31	A	1181	1133	0.84
32	A	1068	1024	10.98
33	A	1052	1010	0.27
34	A	1029	987	3.97
35	A	969	929	0.03
36	A	957	918	3.11
37	A	952	913	1.53
38	A	887	851	13.44
39	A	809	776	1.74
40	A	791	759	4.94
41	A	592	568	2.23
42	A	499	478	2.47
43	A	375	360	0.88
44	A	362	348	11.21
45	A	340	326	0.36
46	A	319	306	6.11
47	A	287	276	2.42
48	A	255	244	0.09
49	A	250	240	1.25
50	A	205	197	0.24
51	A	200	192	1.83
52	A	134	128	0.81
53	A	120	115	1.25
54	A	30	29	0.82

Unscaled Zero Point Vibrational Energy (zpe) 38384.5 cm^-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 36818.5 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 mPW1PW91/cc-pVTZ

A	B	C
0.10622	0.05058	0.04455

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

Geometric Data calculated at mPW1PW91/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.894	1.121	-0.006
C2	-0.968	-0.089	-0.000
C3	0.475	0.397	-0.001
C4	-1.207	-0.943	-1.250
C5	-1.208	-0.932	1.257
O6	1.344	-0.626	-0.001
O7	0.825	1.547	-0.001
C8	2.720	-0.257	0.000
H9	-1.729	1.739	-0.887
H10	-1.729	1.747	0.870
H11	-2.933	0.788	-0.004
H12	-0.557	-1.816	-1.265
H13	-1.032	-0.368	-2.160
H14	-2.243	-1.285	-1.265
H15	-0.557	-1.804	1.281
H16	-1.035	-0.348	2.162
H17	-2.243	-1.275	1.274
H18	3.277	-1.189	0.004
H19	2.959	0.334	0.883
H20	2.962	0.327	-0.886

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		1.5234	2.4766	2.5057	2.5057	3.6794	2.7524	4.8152	1.0888	1.0888	1.0905	3.4638	2.7566	2.7375	3.4637	2.7557	2.7383	5.6638	4.9962	4.9985
C2	1.5234		1.5225	1.5323	1.5325	2.3741	2.4274	3.6918	2.1692	2.1692	2.1513	2.1799	2.1785	2.1574	2.1799	2.1786	2.1576	4.3858	4.0474	4.0501
C3	2.4766	1.5225		2.4869	2.4858	1.3427	1.2020	2.3386	2.7277	2.7267	3.4295	2.7499	2.7416	3.4369	2.7481	2.7405	3.4362	3.2205	2.6377	2.6411
C4	2.5057	1.5323	2.4869		2.5068	2.8587	3.4483	4.1778	2.7559	3.4640	2.7431	1.0885	1.0908	1.0909	2.7513	3.4675	2.7481	4.6632	4.8514	4.3735
C5	2.5057	1.5325	2.4858	2.5068		2.8620	3.4437	4.1787	3.4641	2.7560	2.7429	2.7508	3.4676	2.7488	1.0885	1.0908	1.0909	4.6641	4.3709	4.8545
O6	3.6794	2.3741	1.3427	2.8587	2.8620		2.2337	1.4238	3.9775	3.9789	4.5046	2.5755	3.2212	3.8604	2.5783	3.2272	3.8625	2.0134	2.0755	2.0754
O7	2.7524	2.4274	1.2020	3.4483	3.4437	2.2337		2.6162	2.7103	2.7058	3.8335	3.8497	3.4318	4.3624	3.8446	3.4243	4.3591	3.6739	2.6089	2.6148
C8	4.8152	3.6918	2.3386	4.1778	4.1787	1.4238	2.6162		4.9560	4.9562	5.7482	3.8433	4.3307	5.2236	3.8432	4.3333	5.2240	1.0858	1.0888	1.0888
H9	1.0888	2.1692	2.7277	2.7559	3.4641	3.9775	2.7103	4.9560		1.7568	1.7695	3.7619	2.5578	3.0901	4.3156	3.7591	3.7436	5.8676	5.2042	4.8986
H10	1.0888	2.1692	2.7267	3.4640	2.7560	3.9789	2.7058	4.9562	1.7568		1.7696	4.3155	3.7596	3.7431	3.7615	2.5570	3.0914	5.8678	4.8965	5.2060
H11	1.0905	2.1513	3.4295	2.7431	2.7429	4.5046	3.8335	5.7482	1.7695	1.7696		3.7434	3.0973	2.5221	3.7436	3.0960	2.5228	6.5171	5.9754	5.9778
H12	3.4638	2.1799	2.7499	1.0885	2.7508	2.5755	3.8497	3.8433	3.7619	4.3155	3.7434		1.7673	1.7674	2.5465	3.7588	3.0955	4.0879	4.6477	4.1380
H13	2.7566	2.1785	2.7416	1.0908	3.4676	3.2212	3.4318	4.3307	2.5578	3.7596	3.0973	1.7673		1.7632	3.7589	4.3218	3.7523	4.8918	5.0675	4.2494
H14	2.7375	2.1574	3.4369	1.0909	2.7488	3.8604	4.3624	5.2236	3.0901	3.7431	2.5221	1.7674	1.7632		3.0975	3.7524	2.5386	5.6653	5.8561	5.4621
H15	3.4637	2.1799	2.7481	2.7513	1.0885	2.5783	3.8446	3.8432	4.3156	3.7615	3.7436	2.5465	3.7589	3.0975		1.7675	1.7674	4.0880	4.1340	4.6499
H16	2.7557	2.1786	2.7405	3.4675	1.0908	3.2272	3.4243	4.3333	3.7591	2.5570	3.0960	3.7588	4.3218	3.7524	1.7675		1.7632	4.8946	4.2486	5.0713
H17	2.7383	2.1576	3.4362	2.7481	1.0909	3.8625	4.3591	5.2240	3.7436	3.0914	2.5228	3.0955	3.7523	2.5386	1.7674	1.7632		5.6656	5.4594	5.8589
H18	5.6638	4.3858	3.2205	4.6632	4.6641	2.0134	3.6739	1.0858	5.8676	5.8678	6.5171	4.0879	4.8918	5.6653	4.0880	4.8946	5.6656		1.7864	1.7862
H19	4.9962	4.0474	2.6377	4.8514	4.3709	2.0755	2.6089	1.0888	5.2042	4.8965	5.9754	4.6477	5.0675	5.8561	4.1340	4.2486	5.4594	1.7864		1.7689
H20	4.9985	4.0501	2.6411	4.3735	4.8545	2.0754	2.6148	1.0888	4.8986	5.2060	5.9778	4.1380	4.2494	5.4621	4.6499	5.0713	5.8589	1.7862	1.7689

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	108.803	C1	C2	C4	110.170
C1	C2	C5	110.161	C2	C1	H9	111.189
C2	C1	H10	111.189	C2	C1	H11	109.664
C2	C3	O6	111.761	C2	C3	O7	125.582
C2	C4	H12	111.435	C2	C4	H13	111.184
C2	C4	H14	109.512	C2	C5	H15	111.424
C2	C5	H16	111.177	C2	C5	H17	109.515
C3	C2	C4	108.996	C3	C2	C5	108.919
C3	O6	C8	115.390	C4	C2	C5	109.761
O6	C3	O7	122.657	O6	C8	H18	105.911
O6	C8	H19	110.684	O6	C8	H20	110.678
H9	C1	H10	107.560	H9	C1	H11	108.570
H10	C1	H11	108.581	H12	C4	H13	108.381
H12	C4	H14	108.384	H13	C4	H14	107.834
H15	C5	H16	108.393	H15	C5	H17	108.384
H16	C5	H17	107.838	H18	C8	H19	110.465
H18	C8	H20	110.449	H19	C8	H20	108.648

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.254
2	C	-0.023
3	C	0.349
4	C	-0.257
5	C	-0.257
6	O	-0.237
7	O	-0.318
8	C	-0.093
9	H	0.095
10	H	0.095
11	H	0.082
12	H	0.099
13	H	0.090
14	H	0.086
15	H	0.099
16	H	0.090
17	H	0.086
18	H	0.094
19	H	0.088
20	H	0.088

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

	x	y	z	Total
	0.093	-1.799	0.003	1.802
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.874	-1.819	0.000
y	-1.819	-54.844	0.001
z	0.000	0.001	-48.862

Traceless
	x	y	z
x	7.979	-1.819	0.000
y	-1.819	-8.476	0.001
z	0.000	0.001	0.497

Polar
3z²-r²	0.994
x²-y²	10.970
xy	-1.819
xz	0.000
yz	0.001

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

	x	y	z
x	12.834	-0.161	-0.000
y	-0.161	11.255	-0.001
z	-0.000	-0.001	10.257

<r²> (average value of r²) Å²

<r²>	294.607
(<r²>)^1/2	17.164

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

using model chemistry: mPW1PW91/cc-pVTZ

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: mPW1PW91/cc-pVTZ

States and conformations

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