CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-386.172360
Energy at 298.15K	-386.185419
HF Energy	-386.172360
Nuclear repulsion energy	406.066978

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3091	3068	18.28
2	A	3060	3037	40.73
3	A	3059	3035	30.67
4	A	3057	3033	19.74
5	A	3056	3033	1.02
6	A	3049	3025	37.95
7	A	3033	3009	26.59
8	A	3031	3008	13.58
9	A	2985	2962	31.75
10	A	2981	2958	30.30
11	A	2970	2947	14.04
12	A	2968	2945	31.55
13	A	1731	1717	169.03
14	A	1498	1487	14.69
15	A	1480	1468	7.51
16	A	1477	1465	3.93
17	A	1470	1458	6.91
18	A	1469	1458	0.05
19	A	1463	1452	0.02
20	A	1455	1444	0.00
21	A	1453	1442	5.08
22	A	1431	1420	2.76
23	A	1405	1394	5.83
24	A	1376	1365	2.06
25	A	1370	1360	1.61
26	A	1253	1243	24.04
27	A	1212	1202	3.31
28	A	1190	1181	3.33
29	A	1165	1156	23.73
30	A	1137	1128	0.54
31	A	1124	1116	322.90
32	A	1026	1019	22.66
33	A	1024	1017	0.12
34	A	957	950	8.09
35	A	948	941	0.03
36	A	917	910	2.17
37	A	909	902	1.14
38	A	832	826	11.77
39	A	762	756	2.38
40	A	735	730	3.17
41	A	564	560	1.30
42	A	477	473	2.46
43	A	371	368	0.86
44	A	352	349	9.52
45	A	330	328	0.40
46	A	310	308	7.36
47	A	279	277	2.43
48	A	255	253	0.09
49	A	247	245	1.43
50	A	205	203	0.13
51	A	193	191	1.49
52	A	126	125	1.86
53	A	95	94	0.30
54	A	33	33	0.51

Unscaled Zero Point Vibrational Energy (zpe) 37221.7 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 36935.1 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/6-31G**

A	B	C
0.10253	0.04891	0.04301

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.927	1.138	-0.002
C2	-0.985	-0.091	-0.000
C3	0.479	0.409	-0.000
C4	-1.228	-0.956	-1.272
C5	-1.228	-0.952	1.275
O6	1.366	-0.644	-0.000
O7	0.840	1.579	-0.000
C8	2.770	-0.261	0.000
H9	-1.760	1.765	-0.890
H10	-1.760	1.769	0.884
H11	-2.977	0.805	-0.002
H12	-0.562	-1.830	-1.295
H13	-1.059	-0.370	-2.190
H14	-2.271	-1.313	-1.288
H15	-0.562	-1.826	1.302
H16	-1.060	-0.362	2.191
H17	-2.271	-1.309	1.292
H18	3.329	-1.205	0.004
H19	3.009	0.337	0.892
H20	3.011	0.330	-0.896

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		1.5482	2.5141	2.5473	2.5472	3.7444	2.8019	4.9011	1.0999	1.0999	1.1017	3.5142	2.7958	2.7893	3.5141	2.7955	2.7895	5.7548	5.0801	5.0833
C2	1.5482		1.5474	1.5577	1.5578	2.4157	2.4741	3.7593	2.1996	2.1995	2.1839	2.2100	2.2093	2.1919	2.2100	2.2093	2.1920	4.4561	4.1151	4.1175
C3	2.5141	1.5474		2.5289	2.5285	1.3768	1.2247	2.3870	2.7652	2.7647	3.4788	2.7885	2.7875	3.4906	2.7879	2.7869	3.4903	3.2753	2.6837	2.6872
C4	2.5473	1.5577	2.5289		2.5476	2.9059	3.5104	4.2527	2.7993	3.5150	2.7887	1.0994	1.1021	1.1022	2.7973	3.5181	2.7903	4.7390	4.9302	4.4460
C5	2.5472	1.5578	2.5285	2.5476		2.9072	3.5086	4.2530	3.5151	2.7993	2.7885	2.7972	3.5181	2.7904	1.0994	1.1021	1.1022	4.7379	4.4453	4.9324
O6	3.7444	2.4157	1.3768	2.9059	2.9072		2.2848	1.4552	4.0461	4.0465	4.5786	2.6079	3.2793	3.9155	2.6091	3.2814	3.9163	2.0416	2.1112	2.1111
O7	2.8019	2.4741	1.2247	3.5104	3.5086	2.2848		2.6671	2.7546	2.7527	3.8948	3.9075	3.4935	4.4385	3.9057	3.4904	4.4372	3.7348	2.6544	2.6607
C8	4.9011	3.7593	2.3870	4.2527	4.2530	1.4552	2.6671		5.0422	5.0421	5.8452	3.9040	4.4129	5.3079	3.9040	4.4136	5.3080	1.0969	1.0999	1.1000
H9	1.0999	2.1996	2.7652	2.7993	3.5151	4.0461	2.7546	5.0422		1.7740	1.7867	3.8119	2.5965	3.1458	4.3746	3.8097	3.8044	5.9603	5.2882	4.9830
H10	1.0999	2.1995	2.7647	3.5150	2.7993	4.0465	2.7527	5.0421	1.7740		1.7868	4.3746	3.8098	3.8043	3.8118	2.5963	3.1462	5.9594	4.9795	5.2919
H11	1.1017	2.1839	3.4788	2.7887	2.7885	4.5786	3.8948	5.8452	1.7867	1.7868		3.8019	3.1385	2.5770	3.8019	3.1380	2.5771	6.6188	6.0706	6.0736
H12	3.5142	2.2100	2.7885	1.0994	2.7972	2.6079	3.9075	3.9040	3.8119	4.3746	3.8019		1.7835	1.7855	2.5970	3.8157	3.1440	4.1495	4.7149	4.1944
H13	2.7958	2.2093	2.7875	1.1021	3.5181	3.2793	3.4935	4.4129	2.5965	3.8098	3.1385	1.7835		1.7808	3.8157	4.3816	3.8043	4.9771	5.1528	4.3286
H14	2.7893	2.1919	3.4906	1.1022	2.7904	3.9155	4.4385	5.3079	3.1458	3.8043	2.5770	1.7855	1.7808		3.1445	3.8043	2.5793	5.7478	5.9454	5.5455
H15	3.5141	2.2100	2.7879	2.7973	1.0994	2.6091	3.9057	3.9040	4.3746	3.8118	3.8019	2.5970	3.8157	3.1445		1.7835	1.7855	4.1480	4.1944	4.7160
H16	2.7955	2.2093	2.7869	3.5181	1.1021	3.2814	3.4904	4.4136	3.8097	2.5963	3.1380	3.8157	4.3816	3.8043	1.7835		1.7808	4.9756	4.3283	5.1560
H17	2.7895	2.1920	3.4903	2.7903	1.1022	3.9163	4.4372	5.3080	3.8044	3.1462	2.5771	3.1440	3.8043	2.5793	1.7855	1.7808		5.7468	5.5447	5.9473
H18	5.7548	4.4561	3.2753	4.7390	4.7379	2.0416	3.7348	1.0969	5.9603	5.9594	6.6188	4.1495	4.9771	5.7478	4.1480	4.9756	5.7468		1.8074	1.8072
H19	5.0801	4.1151	2.6837	4.9302	4.4453	2.1112	2.6544	1.0999	5.2882	4.9795	6.0706	4.7149	5.1528	5.9454	4.1944	4.3283	5.5447	1.8074		1.7877
H20	5.0833	4.1175	2.6872	4.4460	4.9324	2.1111	2.6607	1.1000	4.9830	5.2919	6.0736	4.1944	4.3286	5.5455	4.7160	5.1560	5.9473	1.8072	1.7877

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	108.615	C1	C2	C4	110.194
C1	C2	C5	110.188	C2	C1	H9	111.193
C2	C1	H10	111.190	C2	C1	H11	109.860
C2	C3	O6	111.266	C2	C3	O7	125.979
C2	C4	H12	111.382	C2	C4	H13	111.171
C2	C4	H14	109.796	C2	C5	H15	111.377
C2	C5	H16	111.168	C2	C5	H17	109.796
C3	C2	C4	109.065	C3	C2	C5	109.033
C3	O6	C8	114.859	C4	C2	C5	109.715
O6	C3	O7	122.755	O6	C8	H18	105.392
O6	C8	H19	110.662	O6	C8	H20	110.657
H9	C1	H10	107.497	H9	C1	H11	108.499
H10	C1	H11	108.505	H12	C4	H13	108.217
H12	C4	H14	108.380	H13	C4	H14	107.779
H15	C5	H16	108.222	H15	C5	H17	108.381
H16	C5	H17	107.781	H18	C8	H19	110.715
H18	C8	H20	110.697	H19	C8	H20	108.706

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.259
2	C	-0.005
3	C	0.584
4	C	-0.279
5	C	-0.279
6	O	-0.431
7	O	-0.459
8	C	-0.068
9	H	0.098
10	H	0.099
11	H	0.078
12	H	0.105
13	H	0.094
14	H	0.091
15	H	0.105
16	H	0.094
17	H	0.091
18	H	0.105
19	H	0.118
20	H	0.118

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

	x	y	z	Total
	0.199	-1.649	0.001	1.661
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.598	-1.687	0.001
y	-1.687	-54.486	0.000
z	0.001	0.000	-48.742

Traceless
	x	y	z
x	8.016	-1.687	0.001
y	-1.687	-8.316	0.000
z	0.001	0.000	0.300

Polar
3z²-r²	0.600
x²-y²	10.888
xy	-1.687
xz	0.001
yz	0.000

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

	x	y	z
x	12.321	-0.188	-0.001
y	-0.188	10.470	-0.000
z	-0.001	-0.000	9.292

<r²> (average value of r²) Å²

<r²>	303.541
(<r²>)^1/2	17.422

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

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

States and conformations

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