CCCBDB calculation results Page

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

Energy calculated at HF/6-31+G**

	hartrees
Energy at 0K	-383.965778
Energy at 298.15K	-383.979783
HF Energy	-383.965778
Nuclear repulsion energy	413.182620

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3325	3006	24.60
2	A	3306	2989	28.61
3	A	3278	2964	53.42
4	A	3275	2961	34.58
5	A	3272	2958	0.73
6	A	3260	2948	61.79
7	A	3246	2935	29.71
8	A	3243	2933	13.29
9	A	3224	2915	47.29
10	A	3195	2888	32.33
11	A	3184	2879	13.55
12	A	3182	2877	48.75
13	A	1972	1783	333.17
14	A	1648	1490	36.01
15	A	1630	1473	14.65
16	A	1627	1471	1.30
17	A	1625	1469	7.04
18	A	1618	1463	6.28
19	A	1614	1460	0.00
20	A	1613	1459	8.45
21	A	1609	1455	0.21
22	A	1602	1449	0.02
23	A	1566	1416	11.68
24	A	1539	1391	4.61
25	A	1530	1383	4.85
26	A	1460	1320	212.49
27	A	1367	1236	2.06
28	A	1346	1217	195.15
29	A	1345	1216	1.11
30	A	1309	1183	156.82
31	A	1287	1164	3.75
32	A	1156	1045	15.76
33	A	1144	1035	0.41
34	A	1103	997	13.95
35	A	1052	951	0.00
36	A	1022	924	1.84
37	A	1017	920	1.43
38	A	953	862	11.21
39	A	859	777	10.64
40	A	857	775	2.44
41	A	632	572	6.54
42	A	533	482	3.83
43	A	408	369	1.84
44	A	390	353	12.85
45	A	365	330	0.21
46	A	343	310	7.42
47	A	313	283	3.01
48	A	284	257	0.00
49	A	278	251	2.90
50	A	225	203	0.85
51	A	212	192	2.76
52	A	173	157	0.08
53	A	131	118	2.84
54	A	43	39	1.36

Unscaled Zero Point Vibrational Energy (zpe) 40893.0 cm^-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 36975.4 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/6-31+G**

A	B	C
0.10618	0.05034	0.04447

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

Geometric Data calculated at HF/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.908	1.117	-0.004
C2	-0.967	-0.092	-0.000
C3	0.477	0.400	-0.001
C4	-1.203	-0.949	-1.258
C5	-1.203	-0.940	1.263
O6	1.352	-0.597	-0.001
O7	0.812	1.544	-0.001
C8	2.728	-0.258	0.000
H9	-1.753	1.735	-0.881
H10	-1.754	1.741	0.868
H11	-2.939	0.775	-0.004
H12	-0.565	-1.825	-1.267
H13	-1.013	-0.378	-2.163
H14	-2.237	-1.279	-1.283
H15	-0.565	-1.816	1.279
H16	-1.015	-0.363	2.164
H17	-2.237	-1.270	1.291
H18	3.261	-1.197	0.003
H19	2.976	0.319	0.881
H20	2.978	0.314	-0.883

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		1.5323	2.4907	2.5173	2.5174	3.6831	2.7537	4.8362	1.0837	1.0837	1.0858	3.4713	2.7740	2.7355	3.4714	2.7737	2.7358	5.6631	5.0276	5.0290
C2	1.5323		1.5260	1.5397	1.5398	2.3733	2.4172	3.6993	2.1754	2.1754	2.1536	2.1833	2.1818	2.1601	2.1833	2.1819	2.1602	4.3697	4.0612	4.0630
C3	2.4907	1.5260		2.4943	2.4935	1.3264	1.1916	2.3455	2.7443	2.7439	3.4363	2.7638	2.7391	3.4393	2.7627	2.7379	3.4387	3.2091	2.6510	2.6532
C4	2.5173	1.5397	2.4943		2.5208	2.8685	3.4428	4.1846	2.7656	3.4724	2.7490	1.0831	1.0864	1.0856	2.7549	3.4767	2.7690	4.6443	4.8620	4.3832
C5	2.5174	1.5398	2.4935	2.5208		2.8709	3.4394	4.1853	3.4725	2.7654	2.7493	2.7547	3.4767	2.7692	1.0832	1.0864	1.0856	4.6452	4.3812	4.8641
O6	3.6831	2.3733	1.3264	2.8685	2.8709		2.2076	1.4176	3.9817	3.9830	4.5043	2.6046	3.2119	3.8713	2.6069	3.2159	3.8730	2.0009	2.0622	2.0621
O7	2.7537	2.4172	1.1916	3.4428	3.4394	2.2076		2.6302	2.7192	2.7163	3.8290	3.8529	3.4209	4.3482	3.8495	3.4150	4.3456	3.6750	2.6381	2.6420
C8	4.8362	3.6993	2.3455	4.1846	4.1853	1.4176	2.6302		4.9833	4.9838	5.7603	3.8607	4.3236	5.2288	3.8610	4.3249	5.2292	1.0793	1.0812	1.0812
H9	1.0837	2.1754	2.7443	2.7656	3.4725	3.9817	2.7192	4.9833		1.7494	1.7599	3.7723	2.5799	3.0784	4.3223	3.7714	3.7393	5.8751	5.2418	4.9399
H10	1.0837	2.1754	2.7439	3.4724	2.7654	3.9830	2.7163	4.9838	1.7494		1.7600	4.3223	3.7716	3.7389	3.7721	2.5795	3.0786	5.8756	4.9390	5.2431
H11	1.0858	2.1536	3.4363	2.7490	2.7493	4.5043	3.8290	5.7603	1.7599	1.7600		3.7396	3.1140	2.5192	3.7399	3.1140	2.5198	6.5052	5.9978	5.9992
H12	3.4713	2.1833	2.7638	1.0831	2.7547	2.6046	3.8529	3.8607	3.7723	4.3223	3.7396		1.7593	1.7586	2.5451	3.7561	3.1053	4.0793	4.6628	4.1562
H13	2.7740	2.1818	2.7391	1.0864	3.4767	3.2119	3.4209	4.3236	2.5799	3.7716	3.1140	1.7593		1.7547	3.7560	4.3269	3.7707	4.8608	5.0659	4.2485
H14	2.7355	2.1601	3.4393	1.0856	2.7692	3.8713	4.3482	5.2288	3.0784	3.7389	2.5192	1.7586	1.7547		3.1059	3.7706	2.5743	5.6463	5.8656	5.4671
H15	3.4714	2.1833	2.7627	2.7549	1.0832	2.6069	3.8495	3.8610	4.3223	3.7721	3.7399	2.5451	3.7560	3.1059		1.7594	1.7586	4.0799	4.1535	4.6648
H16	2.7737	2.1819	2.7379	3.4767	1.0864	3.2159	3.4150	4.3249	3.7714	2.5795	3.1140	3.7561	4.3269	3.7706	1.7594		1.7547	4.8625	4.2472	5.0680
H17	2.7358	2.1602	3.4387	2.7690	1.0856	3.8730	4.3456	5.2292	3.7393	3.0786	2.5198	3.1053	3.7707	2.5743	1.7586	1.7547		5.6468	5.4651	5.8677
H18	5.6631	4.3697	3.2091	4.6443	4.6452	2.0009	3.6750	1.0793	5.8751	5.8756	6.5052	4.0793	4.8608	5.6463	4.0799	4.8625	5.6468		1.7742	1.7742
H19	5.0276	4.0612	2.6510	4.8620	4.3812	2.0622	2.6381	1.0812	5.2418	4.9390	5.9978	4.6628	5.0659	5.8656	4.1535	4.2472	5.4651	1.7742		1.7633
H20	5.0290	4.0630	2.6532	4.3832	4.8641	2.0621	2.6420	1.0812	4.9399	5.2431	5.9992	4.1562	4.2485	5.4671	4.6648	5.0680	5.8677	1.7742	1.7633

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	109.063	C1	C2	C4	110.060
C1	C2	C5	110.056	C2	C1	H9	111.370
C2	C1	H10	111.373	C2	C1	H11	109.507
C2	C3	O6	112.429	C2	C3	O7	125.161
C2	C4	H12	111.509	C2	C4	H13	111.194
C2	C4	H14	109.512	C2	C5	H15	111.502
C2	C5	H16	111.191	C2	C5	H17	109.517
C3	C2	C4	108.903	C3	C2	C5	108.844
C3	O6	C8	117.428	C4	C2	C5	109.884
O6	C3	O7	122.410	O6	C8	H18	105.719
O6	C8	H19	110.507	O6	C8	H20	110.499
H9	C1	H10	107.637	H9	C1	H11	108.423
H10	C1	H11	108.431	H12	C4	H13	108.369
H12	C4	H14	108.365	H13	C4	H14	107.776
H15	C5	H16	108.377	H15	C5	H17	108.361
H16	C5	H17	107.779	H18	C8	H19	110.414
H18	C8	H20	110.406	H19	C8	H20	109.260

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.552
2	C	0.488
3	C	0.334
4	C	-0.481
5	C	-0.481
6	O	-0.408
7	O	-0.547
8	C	-0.003
9	H	0.144
10	H	0.144
11	H	0.120
12	H	0.146
13	H	0.136
14	H	0.132
15	H	0.146
16	H	0.136
17	H	0.132
18	H	0.132
19	H	0.141
20	H	0.140

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

	x	y	z	Total
	0.060	-2.074	0.003	2.075
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.925	-2.009	0.001
y	-2.009	-56.639	0.001
z	0.001	0.001	-49.514

Traceless
	x	y	z
x	9.152	-2.009	0.001
y	-2.009	-9.920	0.001
z	0.001	0.001	0.768

Polar
3z²-r²	1.535
x²-y²	12.715
xy	-2.009
xz	0.001
yz	0.001

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

	x	y	z
x	11.260	-0.077	-0.000
y	-0.077	10.503	-0.001
z	-0.000	-0.001	9.445

<r²> (average value of r²) Å²

<r²>	295.842
(<r²>)^1/2	17.200

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

using model chemistry: HF/6-31+G**

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/6-31+G**

States and conformations

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