CCCBDB calculation results Page

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

Energy calculated at B3LYP/aug-cc-pVQZ

	hartrees
Energy at 0K	-386.510664
Energy at 298.15K	-386.524031
HF Energy	-386.510664
Nuclear repulsion energy	410.912547

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/aug-cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3050	13.83
2	A	3116	3020	19.52
3	A	3112	3015	35.73
4	A	3111	3014	23.25
5	A	3108	3012	0.00
6	A	3101	3005	34.09
7	A	3086	2990	24.18
8	A	3085	2989	10.85
9	A	3048	2953	33.92
10	A	3038	2944	26.57
11	A	3029	2934	12.23
12	A	3026	2932	30.86
13	A	1777	1722	238.95
14	A	1524	1476	25.90
15	A	1506	1459	11.29
16	A	1502	1455	7.25
17	A	1500	1453	6.61
18	A	1493	1447	0.05
19	A	1489	1443	0.11
20	A	1486	1439	8.60
21	A	1481	1435	0.12
22	A	1473	1427	7.37
23	A	1435	1391	8.87
24	A	1407	1363	4.93
25	A	1402	1358	5.52
26	A	1300	1260	56.90
27	A	1250	1211	2.90
28	A	1228	1190	2.42
29	A	1212	1175	77.05
30	A	1177	1140	285.66
31	A	1176	1139	1.17
32	A	1058	1025	16.37
33	A	1053	1020	0.08
34	A	1000	969	7.79
35	A	974	943	0.00
36	A	948	918	1.91
37	A	940	911	1.13
38	A	868	841	13.14
39	A	795	770	2.00
40	A	781	757	4.76
41	A	587	568	1.98
42	A	495	480	2.52
43	A	381	369	0.96
44	A	363	352	9.68
45	A	341	331	0.21
46	A	319	310	6.64
47	A	288	279	2.44
48	A	253	245	1.36
49	A	251	243	0.06
50	A	204	197	0.34
51	A	200	193	2.28
52	A	134	130	0.71
53	A	118	115	1.53
54	A	29	28	0.93

Unscaled Zero Point Vibrational Energy (zpe) 38102.7 cm^-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 36917.7 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/aug-cc-pVQZ

A	B	C
0.10530	0.04988	0.04397

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

Geometric Data calculated at B3LYP/aug-cc-pVQZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.911	1.121	-0.000
C2	0.973	-0.090	-0.000
C3	-0.477	0.403	-0.000
C4	1.214	-0.943	1.261
C5	1.214	-0.944	-1.260
O6	-1.356	-0.621	-0.000
O7	-0.824	1.556	-0.000
C8	-2.745	-0.259	-0.000
H9	1.751	1.744	0.878
H10	1.751	1.744	-0.879
H11	2.947	0.782	-0.000
H12	0.569	-1.818	1.280
H13	1.035	-0.364	2.168
H14	2.251	-1.280	1.280
H15	0.569	-1.819	-1.279
H16	1.035	-0.366	-2.168
H17	2.251	-1.281	-1.279
H18	-3.292	-1.196	-0.001
H19	-2.987	0.325	-0.885
H20	-2.988	0.324	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		1.5320	2.4929	2.5171	2.5171	3.7023	2.7688	4.8556	1.0885	1.0885	1.0902	3.4759	2.7702	2.7427	3.4759	2.7702	2.7426	5.6954	5.0405	5.0411
C2	1.5320		1.5313	1.5410	1.5410	2.3889	2.4373	3.7216	2.1778	2.1778	2.1576	2.1882	2.1859	2.1650	2.1882	2.1859	2.1650	4.4062	4.0794	4.0796
C3	2.4929	1.5313		2.5021	2.5021	1.3498	1.2046	2.3627	2.7449	2.7450	3.4441	2.7688	2.7521	3.4514	2.7689	2.7522	3.4514	3.2379	2.6633	2.6638
C4	2.5171	1.5410	2.5021		2.5212	2.8811	3.4626	4.2108	2.7671	3.4765	2.7506	1.0880	1.0906	1.0905	2.7633	3.4813	2.7641	4.6865	4.8854	4.4048
C5	2.5171	1.5410	2.5021	2.5212		2.8809	3.4630	4.2107	3.4765	2.7671	2.7506	2.7633	3.4813	2.7641	1.0880	1.0906	1.0905	4.6859	4.4050	4.8855
O6	3.7023	2.3889	1.3498	2.8811	2.8809		2.2415	1.4349	4.0029	4.0028	4.5256	2.6034	3.2380	3.8839	2.6032	3.2375	3.8838	2.0196	2.0832	2.0832
O7	2.7688	2.4373	1.2046	3.4626	3.4630	2.2415		2.6431	2.7272	2.7275	3.8491	3.8687	3.4416	4.3749	3.8691	3.4421	4.3752	3.6971	2.6420	2.6429
C8	4.8556	3.7216	2.3627	4.2108	4.2107	1.4349	2.6431		5.0000	4.9999	5.7856	3.8793	4.3587	5.2572	3.8792	4.3585	5.2572	1.0852	1.0880	1.0880
H9	1.0885	2.1778	2.7449	2.7671	3.4765	4.0029	2.7272	5.0000		1.7566	1.7680	3.7755	2.5737	3.0921	4.3302	3.7736	3.7490	5.9039	5.2515	4.9473
H10	1.0885	2.1778	2.7450	3.4765	2.7671	4.0028	2.7275	4.9999	1.7566		1.7680	4.3302	3.7735	3.7491	3.7756	2.5737	3.0920	5.9036	4.9466	5.2524
H11	1.0902	2.1576	3.4441	2.7506	2.7506	4.5256	3.8491	5.7856	1.7680	1.7680		3.7490	3.1092	2.5248	3.7489	3.1093	2.5247	6.5447	6.0169	6.0174
H12	3.4759	2.1882	2.7688	1.0880	2.7633	2.6034	3.8687	3.8793	3.7755	4.3302	3.7490		1.7664	1.7663	2.5591	3.7703	3.1094	4.1150	4.6829	4.1706
H13	2.7702	2.1859	2.7521	1.0906	3.4813	3.2380	3.4416	4.3587	2.5737	3.7735	3.1092	1.7664		1.7625	3.7703	4.3354	3.7682	4.9113	5.0968	4.2780
H14	2.7427	2.1650	3.4514	1.0905	2.7641	3.8839	4.3749	5.2572	3.0921	3.7491	2.5248	1.7663	1.7625		3.1092	3.7682	2.5586	5.6898	5.8912	5.4931
H15	3.4759	2.1882	2.7689	2.7633	1.0880	2.6032	3.8691	3.8792	4.3302	3.7756	3.7489	2.5591	3.7703	3.1092		1.7664	1.7663	4.1144	4.1713	4.6827
H16	2.7702	2.1859	2.7522	3.4813	1.0906	3.2375	3.4421	4.3585	3.7736	2.5737	3.1093	3.7703	4.3354	3.7682	1.7664		1.7625	4.9102	4.2781	5.0971
H17	2.7426	2.1650	3.4514	2.7641	1.0905	3.8838	4.3752	5.2572	3.7490	3.0920	2.5247	3.1094	3.7682	2.5586	1.7663	1.7625		5.6893	5.4934	5.8913
H18	5.6954	4.4062	3.2379	4.6865	4.6859	2.0196	3.6971	1.0852	5.9039	5.9036	6.5447	4.1150	4.9113	5.6898	4.1144	4.9102	5.6893		1.7860	1.7860
H19	5.0405	4.0794	2.6633	4.8854	4.4050	2.0832	2.6420	1.0880	5.2515	4.9466	6.0169	4.6829	5.0968	5.8912	4.1713	4.2781	5.4934	1.7860		1.7708
H20	5.0411	4.0796	2.6638	4.4048	4.8855	2.0832	2.6429	1.0880	4.9473	5.2524	6.0174	4.1706	4.2780	5.4931	4.6827	5.0971	5.8913	1.7860	1.7708

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	108.939	C1	C2	C4	109.995
C1	C2	C5	109.995	C2	C1	H9	111.294
C2	C1	H10	111.294	C2	C1	H11	109.590
C2	C3	O6	111.868	C2	C3	O7	125.543
C2	C4	H12	111.518	C2	C4	H13	111.176
C2	C4	H14	109.521	C2	C5	H15	111.519
C2	C5	H16	111.176	C2	C5	H17	109.520
C3	C2	C4	109.052	C3	C2	C5	109.057
C3	O6	C8	116.053	C4	C2	C5	109.778
O6	C3	O7	122.589	O6	C8	H18	105.688
O6	C8	H19	110.567	O6	C8	H20	110.566
H9	C1	H10	107.591	H9	C1	H11	108.489
H10	C1	H11	108.488	H12	C4	H13	108.351
H12	C4	H14	108.344	H13	C4	H14	107.816
H15	C5	H16	108.350	H15	C5	H17	108.345
H16	C5	H17	107.816	H18	C8	H19	110.534
H18	C8	H20	110.532	H19	C8	H20	108.934

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVQZ Charges (e)

Number	Element	Mulliken
1	C	-1.053
2	C	1.205
3	C	1.232
4	C	-1.147
5	C	-1.147
6	O	-0.700
7	O	-0.861
8	C	-0.898
9	H	0.230
10	H	0.230
11	H	0.275
12	H	0.238
13	H	0.248
14	H	0.282
15	H	0.238
16	H	0.248
17	H	0.282
18	H	0.427
19	H	0.335
20	H	0.335

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

	x	y	z	Total
	-0.071	-1.861	0.000	1.862
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.612	1.923	0.000
y	1.923	-55.954	0.000
z	0.000	0.000	-49.632

Traceless
	x	y	z
x	8.181	1.923	0.000
y	1.923	-8.832	0.000
z	0.000	0.000	0.651

Polar
3z²-r²	1.302
x²-y²	11.341
xy	1.923
xz	0.000
yz	0.000

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

	x	y	z
x	13.719	0.152	0.000
y	0.152	12.070	0.000
z	0.000	0.000	10.956

<r²> (average value of r²) Å²

<r²>	298.418
(<r²>)^1/2	17.275

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

using model chemistry: B3LYP/aug-cc-pVQZ

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/aug-cc-pVQZ

States and conformations

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