CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-386.316569
Energy at 298.15K	-386.330013
HF Energy	-386.316569
Nuclear repulsion energy	412.099301

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3044	16.98
2	A	3148	3011	26.09
3	A	3143	3007	37.21
4	A	3141	3004	20.31
5	A	3140	3003	1.71
6	A	3134	2998	36.96
7	A	3122	2986	25.40
8	A	3120	2984	12.33
9	A	3062	2929	30.72
10	A	3057	2924	28.05
11	A	3049	2916	13.64
12	A	3047	2914	31.74
13	A	1845	1765	233.33
14	A	1529	1462	37.19
15	A	1506	1440	13.34
16	A	1501	1435	8.76
17	A	1500	1435	8.06
18	A	1495	1430	0.28
19	A	1493	1428	9.52
20	A	1488	1423	7.68
21	A	1483	1418	0.42
22	A	1477	1413	0.03
23	A	1435	1372	15.97
24	A	1406	1345	7.63
25	A	1402	1341	9.68
26	A	1333	1275	122.01
27	A	1270	1215	9.13
28	A	1246	1192	1.83
29	A	1238	1184	160.41
30	A	1205	1153	151.80
31	A	1184	1133	0.76
32	A	1069	1022	10.60
33	A	1054	1008	0.42
34	A	1029	984	4.21
35	A	973	930	0.03
36	A	960	918	2.67
37	A	951	910	1.60
38	A	892	853	13.59
39	A	813	778	1.45
40	A	793	759	5.59
41	A	598	572	2.59
42	A	504	483	2.86
43	A	387	370	1.05
44	A	374	358	12.27
45	A	348	332	0.67
46	A	329	315	6.44
47	A	292	280	3.40
48	A	259	248	0.05
49	A	241	231	1.25
50	A	205	196	1.63
51	A	183	175	0.18
52	A	149	143	0.25
53	A	111	107	2.32
54	A	28	27	0.54

Unscaled Zero Point Vibrational Energy (zpe) 38460.9 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 36787.8 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/6-311G**

A	B	C
0.10559	0.05039	0.04436

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.904	1.127	-0.001
C2	-0.973	-0.089	-0.000
C3	0.473	0.396	-0.000
C4	-1.213	-0.941	-1.259
C5	-1.212	-0.939	1.260
O6	1.350	-0.626	-0.000
O7	0.833	1.544	-0.000
C8	2.733	-0.254	0.000
H9	-1.738	1.748	-0.883
H10	-1.738	1.750	0.879
H11	-2.945	0.794	-0.000
H12	-0.563	-1.817	-1.272
H13	-1.031	-0.363	-2.169
H14	-2.252	-1.280	-1.278
H15	-0.562	-1.815	1.275
H16	-1.031	-0.359	2.169
H17	-2.252	-1.278	1.280
H18	3.287	-1.190	0.002
H19	2.969	0.334	0.887
H20	2.970	0.332	-0.889

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		1.5305	2.4864	2.5168	2.5168	3.6959	2.7680	4.8380	1.0916	1.0916	1.0937	3.4759	2.7712	2.7467	3.4759	2.7710	2.7468	5.6848	5.0159	5.0173
C2	1.5305		1.5253	1.5387	1.5387	2.3850	2.4346	3.7101	2.1769	2.1769	2.1604	2.1854	2.1868	2.1652	2.1854	2.1868	2.1652	4.4010	4.0630	4.0641
C3	2.4864	1.5253		2.4923	2.4920	1.3467	1.2031	2.3519	2.7378	2.7376	3.4414	2.7549	2.7458	3.4449	2.7545	2.7454	3.4447	3.2308	2.6499	2.6513
C4	2.5168	1.5387	2.4923		2.5186	2.8726	3.4557	4.1981	2.7661	3.4770	2.7558	1.0911	1.0938	1.0936	2.7582	3.4817	2.7639	4.6800	4.8701	4.3876
C5	2.5168	1.5387	2.4920	2.5186		2.8730	3.4546	4.1979	3.4770	2.7662	2.7557	2.7581	3.4817	2.7640	1.0911	1.0938	1.0936	4.6791	4.3866	4.8707
O6	3.6959	2.3850	1.3467	2.8726	2.8730		2.2306	1.4317	3.9942	3.9943	4.5242	2.5881	3.2316	3.8781	2.5884	3.2322	3.8783	2.0177	2.0808	2.0807
O7	2.7680	2.4346	1.2031	3.4557	3.4546	2.2306		2.6164	2.7255	2.7244	3.8519	3.8554	3.4368	4.3731	3.8543	3.4349	4.3723	3.6746	2.6105	2.6130
C8	4.8380	3.7101	2.3519	4.1981	4.1979	1.4317	2.6164		4.9780	4.9777	5.7744	3.8632	4.3456	5.2477	3.8628	4.3452	5.2475	1.0879	1.0908	1.0908
H9	1.0916	2.1769	2.7378	2.7661	3.4770	3.9942	2.7255	4.9780		1.7621	1.7743	3.7748	2.5712	3.0973	4.3288	3.7756	3.7553	5.8885	5.2238	4.9166
H10	1.0916	2.1769	2.7376	3.4770	2.7662	3.9943	2.7244	4.9777	1.7621		1.7743	4.3288	3.7756	3.7552	3.7748	2.5712	3.0976	5.8879	4.9148	5.2250
H11	1.0937	2.1604	3.4414	2.7558	2.7557	4.5242	3.8519	5.7744	1.7743	1.7743		3.7567	3.1151	2.5323	3.7566	3.1148	2.5323	6.5410	5.9982	5.9996
H12	3.4759	2.1854	2.7549	1.0911	2.7581	2.5881	3.8554	3.8632	3.7748	4.3288	3.7567		1.7718	1.7729	2.5478	3.7672	3.1082	4.1038	4.6656	4.1527
H13	2.7712	2.1868	2.7458	1.0938	3.4817	3.2316	3.4368	4.3456	2.5712	3.7756	3.1151	1.7718		1.7683	3.7672	4.3382	3.7716	4.9037	5.0820	4.2577
H14	2.7467	2.1652	3.4449	1.0936	2.7640	3.8781	4.3731	5.2477	3.0973	3.7552	2.5323	1.7729	1.7683		3.1083	3.7716	2.5583	5.6863	5.8784	5.4791
H15	3.4759	2.1854	2.7545	2.7582	1.0911	2.5884	3.8543	3.8628	4.3288	3.7748	3.7566	2.5478	3.7672	3.1083		1.7718	1.7729	4.1027	4.1520	4.6657
H16	2.7710	2.1868	2.7454	3.4817	1.0938	3.2322	3.4349	4.3452	3.7756	2.5712	3.1148	3.7672	4.3382	3.7716	1.7718		1.7683	4.9025	4.2566	5.0827
H17	2.7468	2.1652	3.4447	2.7639	1.0936	3.8783	4.3723	5.2475	3.7553	3.0976	2.5323	3.1082	3.7716	2.5583	1.7729	1.7683		5.6856	5.4781	5.8791
H18	5.6848	4.4010	3.2308	4.6800	4.6791	2.0177	3.6746	1.0879	5.8885	5.8879	6.5410	4.1038	4.9037	5.6863	4.1027	4.9025	5.6856		1.7918	1.7918
H19	5.0159	4.0630	2.6499	4.8701	4.3866	2.0808	2.6105	1.0908	5.2238	4.9148	5.9982	4.6656	5.0820	5.8784	4.1520	4.2566	5.4781	1.7918		1.7764
H20	5.0173	4.0641	2.6513	4.3876	4.8707	2.0807	2.6130	1.0908	4.9166	5.2250	5.9996	4.1527	4.2577	5.4791	4.6657	5.0827	5.8791	1.7918	1.7764

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	108.908	C1	C2	C4	110.174
C1	C2	C5	110.172	C2	C1	H9	111.137
C2	C1	H10	111.140	C2	C1	H11	109.703
C2	C3	O6	112.135	C2	C3	O7	125.924
C2	C4	H12	111.266	C2	C4	H13	111.220
C2	C4	H14	109.517	C2	C5	H15	111.262
C2	C5	H16	111.219	C2	C5	H17	109.518
C3	C2	C4	108.860	C3	C2	C5	108.842
C3	O6	C8	115.626	C4	C2	C5	109.852
O6	C3	O7	121.941	O6	C8	H18	105.607
O6	C8	H19	110.428	O6	C8	H20	110.421
H9	C1	H10	107.632	H9	C1	H11	108.570
H10	C1	H11	108.573	H12	C4	H13	108.374
H12	C4	H14	108.484	H13	C4	H14	107.877
H15	C5	H16	108.376	H15	C5	H17	108.484
H16	C5	H17	107.879	H18	C8	H19	110.663
H18	C8	H20	110.658	H19	C8	H20	109.037

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.250
2	C	-0.347
3	C	0.458
4	C	-0.279
5	C	-0.279
6	O	-0.323
7	O	-0.347
8	C	-0.145
9	H	0.127
10	H	0.127
11	H	0.113
12	H	0.136
13	H	0.124
14	H	0.121
15	H	0.136
16	H	0.124
17	H	0.121
18	H	0.127
19	H	0.130
20	H	0.130

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

	x	y	z	Total
	0.227	-1.767	0.000	1.781
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.515	-1.776	0.000
y	-1.776	-55.114	0.000
z	0.000	0.000	-48.937

Traceless
	x	y	z
x	8.511	-1.776	0.000
y	-1.776	-8.888	0.000
z	0.000	0.000	0.377

Polar
3z²-r²	0.755
x²-y²	11.599
xy	-1.776
xz	0.000
yz	0.000

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

	x	y	z
x	12.000	-0.162	0.000
y	-0.162	10.707	0.000
z	0.000	0.000	9.697

<r²> (average value of r²) Å²

<r²>	295.753
(<r²>)^1/2	17.197

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

using model chemistry: wB97X-D/6-311G**

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/6-311G**

States and conformations

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