CCCBDB calculation results Page

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

Energy calculated at B1B95/aug-cc-pVDZ

	hartrees
Energy at 0K	-386.190015
Energy at 298.15K	-386.203563
HF Energy	-386.190015
Nuclear repulsion energy	412.782091

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 B1B95/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3067	13.39
2	A	3166	3033	20.15
3	A	3164	3031	33.37
4	A	3164	3030	16.83
5	A	3162	3029	3.68
6	A	3155	3023	27.12
7	A	3141	3009	27.92
8	A	3140	3008	10.81
9	A	3080	2951	35.10
10	A	3070	2941	25.31
11	A	3062	2933	14.40
12	A	3060	2931	29.68
13	A	1816	1739	234.03
14	A	1503	1439	38.56
15	A	1483	1421	9.19
16	A	1481	1419	6.88
17	A	1474	1412	9.18
18	A	1470	1408	0.22
19	A	1468	1406	0.33
20	A	1459	1398	9.63
21	A	1459	1397	0.01
22	A	1450	1389	15.77
23	A	1411	1352	11.58
24	A	1390	1331	5.20
25	A	1379	1321	7.25
26	A	1325	1269	98.46
27	A	1266	1213	11.57
28	A	1240	1187	1.43
29	A	1217	1166	190.69
30	A	1185	1135	99.57
31	A	1165	1116	0.94
32	A	1063	1018	11.92
33	A	1043	999	0.32
34	A	1027	984	3.69
35	A	959	919	0.03
36	A	955	915	3.38
37	A	953	913	1.17
38	A	889	851	11.31
39	A	809	775	1.97
40	A	784	751	4.57
41	A	592	567	2.96
42	A	497	476	2.55
43	A	373	357	1.01
44	A	362	347	11.93
45	A	342	328	0.26
46	A	321	308	5.29
47	A	296	284	1.97
48	A	262	251	1.42
49	A	261	250	0.07
50	A	214	205	0.69
51	A	204	196	2.19
52	A	169	162	0.00
53	A	127	122	2.06
54	A	41	40	0.95

Unscaled Zero Point Vibrational Energy (zpe) 38375.6 cm^-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 36760.0 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 B1B95/aug-cc-pVDZ

A	B	C
0.10602	0.05069	0.04458

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

Geometric Data calculated at B1B95/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.891	1.125	-0.005
C2	-0.970	-0.088	-0.000
C3	0.471	0.394	-0.001
C4	-1.205	-0.943	-1.249
C5	-1.206	-0.933	1.256
O6	1.341	-0.633	-0.001
O7	0.829	1.548	-0.001
C8	2.717	-0.254	0.000
H9	-1.721	1.745	-0.890
H10	-1.721	1.752	0.875
H11	-2.935	0.793	-0.004
H12	-0.550	-1.818	-1.258
H13	-1.027	-0.366	-2.163
H14	-2.246	-1.287	-1.265
H15	-0.549	-1.808	1.272
H16	-1.029	-0.348	2.165
H17	-2.246	-1.278	1.273
H18	3.281	-1.187	0.003
H19	2.949	0.341	0.888
H20	2.951	0.337	-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		1.5228	2.4725	2.5088	2.5087	3.6794	2.7524	4.8098	1.0940	1.0939	1.0955	3.4686	2.7617	2.7440	3.4686	2.7608	2.7448	5.6656	4.9837	4.9850
C2	1.5228		1.5196	1.5317	1.5319	2.3749	2.4313	3.6909	2.1714	2.1714	2.1534	2.1802	2.1817	2.1595	2.1802	2.1817	2.1597	4.3913	4.0414	4.0434
C3	2.4725	1.5196		2.4809	2.4799	1.3460	1.2079	2.3375	2.7242	2.7234	3.4294	2.7417	2.7379	3.4354	2.7399	2.7371	3.4348	3.2246	2.6332	2.6354
C4	2.5088	1.5317	2.4809		2.5051	2.8530	3.4492	4.1735	2.7601	3.4699	2.7491	1.0937	1.0957	1.0959	2.7451	3.4704	2.7490	4.6642	4.8450	4.3635
C5	2.5087	1.5319	2.4799	2.5051		2.8558	3.4452	4.1741	3.4700	2.7600	2.7491	2.7445	3.4705	2.7497	1.0937	1.0957	1.0959	4.6654	4.3609	4.8473
O6	3.6794	2.3749	1.3460	2.8530	2.8558		2.2398	1.4268	3.9777	3.9791	4.5079	2.5618	3.2180	3.8590	2.5640	3.2236	3.8607	2.0176	2.0792	2.0792
O7	2.7524	2.4313	1.2079	3.4492	3.4452	2.2398		2.6097	2.7077	2.7040	3.8387	3.8485	3.4321	4.3684	3.8439	3.4257	4.3656	3.6735	2.5963	2.6001
C8	4.8098	3.6909	2.3375	4.1735	4.1741	1.4268	2.6097		4.9481	4.9483	5.7482	3.8343	4.3252	5.2243	3.8339	4.3276	5.2245	1.0908	1.0941	1.0941
H9	1.0940	2.1714	2.7242	2.7601	3.4700	3.9777	2.7077	4.9481		1.7655	1.7790	3.7688	2.5606	3.0994	4.3207	3.7675	3.7541	5.8667	5.1906	4.8795
H10	1.0939	2.1714	2.7234	3.4699	2.7600	3.9791	2.7040	4.9483	1.7655		1.7791	4.3207	3.7681	3.7534	3.7683	2.5596	3.1005	5.8673	4.8785	5.1912
H11	1.0955	2.1534	3.4294	2.7491	2.7491	4.5079	3.8387	5.7482	1.7790	1.7791		3.7526	3.1061	2.5283	3.7530	3.1049	2.5292	6.5242	5.9684	5.9699
H12	3.4686	2.1802	2.7417	1.0937	2.7445	2.5618	3.8485	3.8343	3.7688	4.3207	3.7526		1.7771	1.7771	2.5300	3.7563	3.0939	4.0823	4.6381	4.1277
H13	2.7617	2.1817	2.7379	1.0957	3.4705	3.2180	3.4321	4.3252	2.5606	3.7681	3.1061	1.7771		1.7724	3.7563	4.3286	3.7586	4.8914	5.0614	4.2351
H14	2.7440	2.1595	3.4354	1.0959	2.7497	3.8590	4.3684	5.2243	3.0994	3.7534	2.5283	1.7771	1.7724		3.0961	3.7587	2.5381	5.6712	5.8540	5.4572
H15	3.4686	2.1802	2.7399	2.7451	1.0937	2.5640	3.8439	3.8339	4.3207	3.7683	3.7530	2.5300	3.7563	3.0961		1.7773	1.7771	4.0826	4.1231	4.6397
H16	2.7608	2.1817	2.7371	3.4704	1.0957	3.2236	3.4257	4.3276	3.7675	2.5596	3.1049	3.7563	4.3286	3.7587	1.7773		1.7724	4.8948	4.2342	5.0642
H17	2.7448	2.1597	3.4348	2.7490	1.0959	3.8607	4.3656	5.2245	3.7541	3.1005	2.5292	3.0939	3.7586	2.5381	1.7771	1.7724		5.6716	5.4545	5.8561
H18	5.6656	4.3913	3.2246	4.6642	4.6654	2.0176	3.6735	1.0908	5.8667	5.8673	6.5242	4.0823	4.8914	5.6712	4.0826	4.8948	5.6716		1.7975	1.7975
H19	4.9837	4.0414	2.6332	4.8450	4.3609	2.0792	2.5963	1.0941	5.1906	4.8785	5.9684	4.6381	5.0614	5.8540	4.1231	4.2342	5.4545	1.7975		1.7789
H20	4.9850	4.0434	2.6354	4.3635	4.8473	2.0792	2.6001	1.0941	4.8795	5.1912	5.9699	4.1277	4.2351	5.4572	4.6397	5.0642	5.8561	1.7975	1.7789

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	108.721	C1	C2	C4	110.435
C1	C2	C5	110.428	C2	C1	H9	111.098
C2	C1	H10	111.098	C2	C1	H11	109.584
C2	C3	O6	111.806	C2	C3	O7	125.715
C2	C4	H12	111.182	C2	C4	H13	111.182
C2	C4	H14	109.418	C2	C5	H15	111.171
C2	C5	H16	111.177	C2	C5	H17	109.421
C3	C2	C4	108.787	C3	C2	C5	108.719
C3	O6	C8	114.894	C4	C2	C5	109.706
O6	C3	O7	122.479	O6	C8	H18	105.759
O6	C8	H19	110.444	O6	C8	H20	110.439
H9	C1	H10	107.597	H9	C1	H11	108.690
H10	C1	H11	108.699	H12	C4	H13	108.523
H12	C4	H14	108.502	H13	C4	H14	107.939
H15	C5	H16	108.534	H15	C5	H17	108.502
H16	C5	H17	107.941	H18	C8	H19	110.716
H18	C8	H20	110.707	H19	C8	H20	108.764

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.459
2	C	-2.888
3	C	0.672
4	C	1.449
5	C	1.449
6	O	-0.536
7	O	-0.511
8	C	1.053
9	H	-0.152
10	H	-0.152
11	H	-0.156
12	H	-0.171
13	H	-0.151
14	H	-0.166
15	H	-0.171
16	H	-0.151
17	H	-0.166
18	H	-0.380
19	H	-0.165
20	H	-0.165

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

	x	y	z	Total
	0.019	-1.847	0.002	1.847
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.343	-1.913	0.001
y	-1.913	-55.438	0.001
z	0.001	0.001	-49.220

Traceless
	x	y	z
x	7.987	-1.913	0.001
y	-1.913	-8.657	0.001
z	0.001	0.001	0.670

Polar
3z²-r²	1.341
x²-y²	11.096
xy	-1.913
xz	0.001
yz	0.001

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

	x	y	z
x	13.584	-0.138	-0.000
y	-0.138	11.984	-0.001
z	-0.000	-0.001	10.875

<r²> (average value of r²) Å²

<r²>	294.711
(<r²>)^1/2	17.167

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

using model chemistry: B1B95/aug-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: B1B95/aug-cc-pVDZ

States and conformations

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