CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-386.311289
Energy at 298.15K	-386.324380
HF Energy	-386.311290
Nuclear repulsion energy	406.992198

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 BLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3074	3065	15.86
2	A	3041	3032	23.72
3	A	3039	3030	39.75
4	A	3038	3029	24.21
5	A	3035	3026	0.52
6	A	3028	3019	36.74
7	A	3012	3003	27.25
8	A	3011	3002	12.72
9	A	2977	2968	32.47
10	A	2971	2962	30.70
11	A	2960	2951	14.03
12	A	2958	2949	33.08
13	A	1702	1697	194.36
14	A	1487	1483	19.38
15	A	1470	1465	9.41
16	A	1467	1462	6.10
17	A	1461	1457	6.63
18	A	1459	1454	0.06
19	A	1455	1450	0.00
20	A	1446	1442	0.02
21	A	1444	1440	7.27
22	A	1424	1419	4.83
23	A	1397	1393	6.41
24	A	1369	1365	4.48
25	A	1364	1360	3.97
26	A	1240	1237	16.88
27	A	1203	1199	2.11
28	A	1182	1178	3.14
29	A	1163	1160	17.16
30	A	1133	1129	0.75
31	A	1105	1102	324.47
32	A	1022	1019	7.13
33	A	1022	1019	26.05
34	A	948	946	0.00
35	A	941	939	9.27
36	A	912	909	2.13
37	A	904	901	0.78
38	A	825	823	12.25
39	A	759	757	2.93
40	A	744	742	3.16
41	A	563	561	1.04
42	A	477	475	2.45
43	A	372	371	0.86
44	A	352	351	8.92
45	A	332	331	0.21
46	A	310	309	6.84
47	A	280	279	2.29
48	A	246	245	1.17
49	A	243	242	0.10
50	A	200	200	0.21
51	A	194	193	1.76
52	A	127	127	1.55
53	A	104	104	0.57
54	A	26	26	0.67

Unscaled Zero Point Vibrational Energy (zpe) 37007.9 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 36896.9 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 BLYP/cc-pVTZ

A	B	C
0.10328	0.04896	0.04312

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.928	1.130	-0.003
C2	-0.983	-0.091	-0.000
C3	0.478	0.410	-0.001
C4	-1.226	-0.954	-1.269
C5	-1.226	-0.948	1.273
O6	1.367	-0.635	-0.000
O7	0.833	1.575	-0.001
C8	2.774	-0.261	0.000
H9	-1.767	1.755	-0.888
H10	-1.767	1.759	0.879
H11	-2.971	0.790	-0.002
H12	-0.572	-1.832	-1.288
H13	-1.049	-0.373	-2.183
H14	-2.268	-1.298	-1.287
H15	-0.572	-1.825	1.297
H16	-1.050	-0.362	2.184
H17	-2.268	-1.293	1.292
H18	3.323	-1.205	0.003
H19	3.013	0.331	0.890
H20	3.015	0.325	-0.893

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		1.5445	2.5117	2.5378	2.5378	3.7381	2.7961	4.9031	1.0953	1.0952	1.0970	3.5022	2.7898	2.7677	3.5022	2.7894	2.7681	5.7465	5.0840	5.0863
C2	1.5445		1.5447	1.5539	1.5541	2.4118	2.4640	3.7602	2.1935	2.1935	2.1749	2.2044	2.2019	2.1828	2.2044	2.2019	2.1829	4.4472	4.1150	4.1170
C3	2.5117	1.5447		2.5252	2.5245	1.3723	1.2174	2.3914	2.7635	2.7629	3.4702	2.7915	2.7765	3.4809	2.7904	2.7756	3.4804	3.2710	2.6874	2.6902
C4	2.5378	1.5539	2.5252		2.5426	2.9042	3.4992	4.2532	2.7886	3.5028	2.7736	1.0947	1.0973	1.0975	2.7882	3.5082	2.7857	4.7302	4.9275	4.4455
C5	2.5378	1.5541	2.5245	2.5426		2.9059	3.4966	4.2536	3.5028	2.7886	2.7735	2.7879	3.5082	2.7861	1.0947	1.0973	1.0975	4.7300	4.4440	4.9294
O6	3.7381	2.4118	1.3723	2.9042	2.9059		2.2742	1.4559	4.0401	4.0408	4.5661	2.6178	3.2662	3.9124	2.6192	3.2694	3.9135	2.0371	2.1059	2.1059
O7	2.7961	2.4640	1.2174	3.4992	3.4966	2.2742		2.6718	2.7528	2.7502	3.8836	3.9042	3.4781	4.4186	3.9013	3.4737	4.4167	3.7321	2.6636	2.6685
C8	4.9031	3.7602	2.3914	4.2532	4.2536	1.4559	2.6718		5.0467	5.0467	5.8400	3.9150	4.4035	5.3059	3.9148	4.4046	5.3060	1.0920	1.0949	1.0949
H9	1.0953	2.1935	2.7635	2.7886	3.5028	4.0401	2.7528	5.0467		1.7672	1.7791	3.8017	2.5919	3.1193	4.3615	3.7991	3.7803	5.9547	5.2949	4.9908
H10	1.0952	2.1935	2.7629	3.5028	2.7886	4.0408	2.7502	5.0467	1.7672		1.7792	4.3614	3.7993	3.7800	3.8015	2.5915	3.1200	5.9545	4.9885	5.2971
H11	1.0970	2.1749	3.4702	2.7736	2.7735	4.5661	3.8836	5.8400	1.7791	1.7792		3.7794	3.1307	2.5504	3.7795	3.1300	2.5508	6.6024	6.0673	6.0695
H12	3.5022	2.2044	2.7915	1.0947	2.7879	2.6178	3.9042	3.9150	3.8017	4.3614	3.7794		1.7767	1.7777	2.5859	3.8012	3.1346	4.1518	4.7199	4.2047
H13	2.7898	2.2019	2.7765	1.0973	3.5082	3.2662	3.4781	4.4035	2.5919	3.7993	3.1307	1.7767		1.7736	3.8012	4.3670	3.7957	4.9583	5.1415	4.3203
H14	2.7677	2.1828	3.4809	1.0975	2.7861	3.9124	4.4186	5.3059	3.1193	3.7800	2.5504	1.7777	1.7736		3.1356	3.7957	2.5788	5.7387	5.9396	5.5407
H15	3.5022	2.2044	2.7904	2.7882	1.0947	2.6192	3.9013	3.9148	4.3615	3.8015	3.7795	2.5859	3.8012	3.1356		1.7768	1.7778	4.1510	4.2029	4.7210
H16	2.7894	2.2019	2.7756	3.5082	1.0973	3.2694	3.4737	4.4046	3.7991	2.5915	3.1300	3.8012	4.3670	3.7957	1.7768		1.7736	4.9586	4.3196	5.1441
H17	2.7681	2.1829	3.4804	2.7857	1.0975	3.9135	4.4167	5.3060	3.7803	3.1200	2.5508	3.1346	3.7957	2.5788	1.7778	1.7736		5.7382	5.5392	5.9413
H18	5.7465	4.4472	3.2710	4.7302	4.7300	2.0371	3.7321	1.0920	5.9547	5.9545	6.6024	4.1518	4.9583	5.7387	4.1510	4.9586	5.7382		1.7998	1.7996
H19	5.0840	4.1150	2.6874	4.9275	4.4440	2.1059	2.6636	1.0949	5.2949	4.9885	6.0673	4.7199	5.1415	5.9396	4.2029	4.3196	5.5392	1.7998		1.7830
H20	5.0863	4.1170	2.6902	4.4455	4.9294	2.1059	2.6685	1.0949	4.9908	5.2971	6.0695	4.2047	4.3203	5.5407	4.7210	5.1441	5.9413	1.7996	1.7830

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	108.795	C1	C2	C4	109.984
C1	C2	C5	109.978	C2	C1	H9	111.256
C2	C1	H10	111.256	C2	C1	H11	109.683
C2	C3	O6	111.408	C2	C3	O7	125.858
C2	C4	H12	111.493	C2	C4	H13	111.128
C2	C4	H14	109.621	C2	C5	H15	111.485
C2	C5	H16	111.124	C2	C5	H17	109.621
C3	C2	C4	109.163	C3	C2	C5	109.112
C3	O6	C8	115.438	C4	C2	C5	109.784
O6	C3	O7	122.734	O6	C8	H18	105.275
O6	C8	H19	110.500	O6	C8	H20	110.494
H9	C1	H10	107.560	H9	C1	H11	108.492
H10	C1	H11	108.499	H12	C4	H13	108.296
H12	C4	H14	108.375	H13	C4	H14	107.813
H15	C5	H16	108.304	H15	C5	H17	108.376
H16	C5	H17	107.816	H18	C8	H19	110.765
H18	C8	H20	110.752	H19	C8	H20	109.024

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.267
2	C	0.115
3	C	0.300
4	C	-0.276
5	C	-0.276
6	O	-0.246
7	O	-0.293
8	C	-0.100
9	H	0.087
10	H	0.087
11	H	0.076
12	H	0.090
13	H	0.085
14	H	0.080
15	H	0.090
16	H	0.085
17	H	0.080
18	H	0.100
19	H	0.091
20	H	0.091

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

	x	y	z	Total
	0.174	-1.718	0.002	1.726
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.878	-1.783	0.001
y	-1.783	-55.948	0.001
z	0.001	0.001	-50.034

Traceless
	x	y	z
x	8.113	-1.783	0.001
y	-1.783	-8.492	0.001
z	0.001	0.001	0.379

Polar
3z²-r²	0.758
x²-y²	11.070
xy	-1.783
xz	0.001
yz	0.001

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

	x	y	z
x	13.891	-0.195	-0.000
y	-0.195	11.898	-0.000
z	-0.000	-0.000	10.816

<r²> (average value of r²) Å²

<r²>	303.585
(<r²>)^1/2	17.424

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

using model chemistry: BLYP/cc-pVTZ

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: BLYP/cc-pVTZ

States and conformations

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