CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-386.346799
Energy at 298.15K	-386.360151
HF Energy	-386.346799
Nuclear repulsion energy	409.916369

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 B3LYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3047	17.12
2	A	3140	3017	28.47
3	A	3139	3016	37.13
4	A	3139	3016	17.73
5	A	3135	3013	0.13
6	A	3128	3005	35.58
7	A	3113	2991	24.43
8	A	3111	2989	12.16
9	A	3063	2943	32.27
10	A	3055	2936	24.84
11	A	3046	2926	11.77
12	A	3043	2924	29.45
13	A	1816	1744	195.51
14	A	1536	1476	21.15
15	A	1517	1458	8.89
16	A	1514	1454	4.92
17	A	1510	1451	6.42
18	A	1505	1446	0.06
19	A	1499	1440	0.08
20	A	1495	1436	5.91
21	A	1492	1433	0.06
22	A	1479	1421	5.65
23	A	1444	1387	8.89
24	A	1416	1360	3.45
25	A	1409	1354	3.44
26	A	1316	1264	74.90
27	A	1259	1210	4.44
28	A	1236	1188	2.43
29	A	1216	1168	148.08
30	A	1191	1144	196.97
31	A	1178	1132	0.85
32	A	1063	1021	12.96
33	A	1055	1014	0.26
34	A	1014	974	6.39
35	A	974	936	0.03
36	A	952	914	2.38
37	A	945	908	1.47
38	A	875	841	12.83
39	A	796	765	1.70
40	A	772	742	4.95
41	A	588	565	2.28
42	A	496	476	2.72
43	A	381	366	1.01
44	A	363	349	10.90
45	A	340	327	0.46
46	A	320	308	7.34
47	A	288	276	2.70
48	A	262	252	0.07
49	A	254	244	1.63
50	A	210	202	0.21
51	A	199	191	1.66
52	A	131	126	1.69
53	A	111	107	0.59
54	A	36	35	0.63

Unscaled Zero Point Vibrational Energy (zpe) 38367.0 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 36863.0 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 B3LYP/6-31G**

A	B	C
0.10446	0.04984	0.04386

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.909	1.130	-0.002
C2	-0.976	-0.090	-0.000
C3	0.476	0.402	-0.000
C4	-1.216	-0.948	-1.262
C5	-1.216	-0.945	1.265
O6	1.354	-0.631	-0.000
O7	0.831	1.561	-0.000
C8	2.741	-0.259	0.000
H9	-1.743	1.753	-0.884
H10	-1.743	1.756	0.879
H11	-2.953	0.799	-0.001
H12	-0.556	-1.818	-1.283
H13	-1.046	-0.366	-2.174
H14	-2.253	-1.300	-1.279
H15	-0.555	-1.815	1.288
H16	-1.046	-0.360	2.175
H17	-2.252	-1.297	1.282
H18	3.298	-1.196	0.003
H19	2.982	0.333	0.886
H20	2.984	0.328	-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		1.5359	2.4941	2.5275	2.5275	3.7084	2.7745	4.8537	1.0930	1.0930	1.0948	3.4882	2.7757	2.7668	3.4882	2.7755	2.7670	5.7035	5.0344	5.0371
C2	1.5359		1.5334	1.5449	1.5450	2.3924	2.4483	3.7214	2.1833	2.1832	2.1676	2.1933	2.1929	2.1746	2.1933	2.1929	2.1747	4.4153	4.0780	4.0799
C3	2.4941	1.5334		2.5055	2.5051	1.3559	1.2125	2.3596	2.7444	2.7439	3.4521	2.7639	2.7627	3.4609	2.7634	2.7622	3.4606	3.2431	2.6587	2.6614
C4	2.5275	1.5449	2.5055		2.5270	2.8805	3.4756	4.2103	2.7780	3.4889	2.7680	1.0926	1.0952	1.0952	2.7734	3.4915	2.7694	4.6948	4.8864	4.4047
C5	2.5275	1.5450	2.5051	2.5270		2.8813	3.4741	4.2104	3.4889	2.7780	2.7679	2.7733	3.4915	2.7695	1.0926	1.0952	1.0952	4.6937	4.4039	4.8881
O6	3.7084	2.3924	1.3559	2.8805	2.8813		2.2540	1.4363	4.0074	4.0076	4.5385	2.5886	3.2491	3.8845	2.5895	3.2506	3.8851	2.0246	2.0895	2.0895
O7	2.7745	2.4483	1.2125	3.4756	3.4741	2.2540		2.6384	2.7286	2.7271	3.8603	3.8717	3.4590	4.3970	3.8702	3.4566	4.3960	3.6997	2.6301	2.6350
C8	4.8537	3.7214	2.3596	4.2103	4.2104	1.4363	2.6384		4.9940	4.9938	5.7918	3.8661	4.3683	5.2591	3.8660	4.3686	5.2591	1.0900	1.0928	1.0928
H9	1.0930	2.1833	2.7444	2.7780	3.4889	4.0074	2.7286	4.9940		1.7630	1.7758	3.7848	2.5772	3.1209	4.3425	3.7828	3.7756	5.9076	5.2414	4.9368
H10	1.0930	2.1832	2.7439	3.4889	2.7780	4.0076	2.7271	4.9938	1.7630		1.7758	4.3425	3.7829	3.7755	3.7847	2.5771	3.1212	5.9069	4.9339	5.2444
H11	1.0948	2.1676	3.4521	2.7680	2.7679	4.5385	3.8603	5.7918	1.7758	1.7758		3.7741	3.1175	2.5558	3.7741	3.1171	2.5558	6.5620	6.0187	6.0211
H12	3.4882	2.1933	2.7639	1.0926	2.7733	2.5886	3.8717	3.8661	3.7848	4.3425	3.7741		1.7730	1.7743	2.5713	3.7851	3.1194	4.1103	4.6742	4.1577
H13	2.7757	2.1929	2.7627	1.0952	3.4915	3.2491	3.4590	4.3683	2.5772	3.7829	3.1175	1.7730		1.7697	3.7851	4.3495	3.7774	4.9299	5.1067	4.2859
H14	2.7668	2.1746	3.4609	1.0952	2.7695	3.8845	4.3970	5.2591	3.1209	3.7755	2.5558	1.7743	1.7697		3.1197	3.7774	2.5605	5.6980	5.8952	5.4973
H15	3.4882	2.1933	2.7634	2.7734	1.0926	2.5895	3.8702	3.8660	4.3425	3.7847	3.7741	2.5713	3.7851	3.1197		1.7730	1.7743	4.1089	4.1576	4.6749
H16	2.7755	2.1929	2.7622	3.4915	1.0952	3.2506	3.4566	4.3686	3.7828	2.5771	3.1171	3.7851	4.3495	3.7774	1.7730		1.7697	4.9283	4.2853	5.1089
H17	2.7670	2.1747	3.4606	2.7694	1.0952	3.8851	4.3960	5.2591	3.7756	3.1212	2.5558	3.1194	3.7774	2.5605	1.7743	1.7697		5.6970	5.4965	5.8967
H18	5.7035	4.4153	3.2431	4.6948	4.6937	2.0246	3.6997	1.0900	5.9076	5.9069	6.5620	4.1103	4.9299	5.6980	4.1089	4.9283	5.6970		1.7940	1.7939
H19	5.0344	4.0780	2.6587	4.8864	4.4039	2.0895	2.6301	1.0928	5.2414	4.9339	6.0187	4.6742	5.1067	5.8952	4.1576	4.2853	5.4965	1.7940		1.7756
H20	5.0371	4.0799	2.6614	4.4047	4.8881	2.0895	2.6350	1.0928	4.9368	5.2444	6.0211	4.1577	4.2859	5.4973	4.6749	5.1089	5.8967	1.7939	1.7756

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	108.701	C1	C2	C4	110.246
C1	C2	C5	110.242	C2	C1	H9	111.177
C2	C1	H10	111.176	C2	C1	H11	109.834
C2	C3	O6	111.642	C2	C3	O7	125.748
C2	C4	H12	111.363	C2	C4	H13	111.179
C2	C4	H14	109.737	C2	C5	H15	111.359
C2	C5	H16	111.176	C2	C5	H17	109.738
C3	C2	C4	108.957	C3	C2	C5	108.930
C3	O6	C8	115.329	C4	C2	C5	109.731
O6	C3	O7	122.610	O6	C8	H18	105.712
O6	C8	H19	110.683	O6	C8	H20	110.679
H9	C1	H10	107.510	H9	C1	H11	108.523
H10	C1	H11	108.527	H12	C4	H13	108.271
H12	C4	H14	108.389	H13	C4	H14	107.790
H15	C5	H16	108.274	H15	C5	H17	108.389
H16	C5	H17	107.792	H18	C8	H19	110.555
H18	C8	H20	110.541	H19	C8	H20	108.664

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.286
2	C	-0.052
3	C	0.638
4	C	-0.307
5	C	-0.307
6	O	-0.471
7	O	-0.486
8	C	-0.082
9	H	0.113
10	H	0.113
11	H	0.092
12	H	0.120
13	H	0.107
14	H	0.104
15	H	0.119
16	H	0.107
17	H	0.104
18	H	0.118
19	H	0.129
20	H	0.129

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

	x	y	z	Total
	0.176	-1.725	0.001	1.734
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.330	-1.727	0.001
y	-1.727	-54.506	0.000
z	0.001	0.000	-48.519

Traceless
	x	y	z
x	8.182	-1.727	0.001
y	-1.727	-8.581	0.000
z	0.001	0.000	0.399

Polar
3z²-r²	0.798
x²-y²	11.176
xy	-1.727
xz	0.001
yz	0.000

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

	x	y	z
x	11.634	-0.165	-0.000
y	-0.165	10.136	-0.000
z	-0.000	-0.000	9.031

<r²> (average value of r²) Å²

<r²>	298.389
(<r²>)^1/2	17.274

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

using model chemistry: B3LYP/6-31G**

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: B3LYP/6-31G**

States and conformations

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