CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31+G**

	hartrees
Energy at 0K	-384.316503
Energy at 298.15K	-384.329648
HF Energy	-384.316503
Nuclear repulsion energy	413.685652

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 LSDA/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3117	3070	6.91
2	A	3081	3035	12.47
3	A	3078	3031	19.20
4	A	3077	3030	1.31
5	A	3075	3029	15.27
6	A	3068	3022	10.45
7	A	3059	3013	20.11
8	A	3059	3013	8.09
9	A	2988	2943	27.77
10	A	2985	2940	21.38
11	A	2974	2930	15.19
12	A	2973	2929	25.33
13	A	1786	1759	218.30
14	A	1459	1437	60.51
15	A	1434	1412	20.10
16	A	1429	1407	3.14
17	A	1426	1405	12.31
18	A	1417	1395	0.63
19	A	1410	1389	4.08
20	A	1407	1386	14.34
21	A	1403	1382	31.43
22	A	1398	1377	0.01
23	A	1361	1340	19.66
24	A	1338	1318	10.01
25	A	1326	1306	19.31
26	A	1295	1276	94.09
27	A	1238	1220	22.07
28	A	1210	1192	1.09
29	A	1196	1178	180.34
30	A	1142	1125	21.84
31	A	1128	1111	0.12
32	A	1050	1034	8.14
33	A	1007	991	0.64
34	A	1004	988	0.77
35	A	932	918	1.54
36	A	931	917	5.21
37	A	923	909	0.16
38	A	877	864	15.09
39	A	800	788	2.06
40	A	764	752	3.53
41	A	586	577	1.60
42	A	491	484	2.52
43	A	369	364	0.95
44	A	353	348	10.29
45	A	332	327	0.59
46	A	315	310	7.67
47	A	282	278	2.59
48	A	267	263	0.08
49	A	249	245	1.77
50	A	204	201	0.07
51	A	195	192	2.13
52	A	129	127	2.06
53	A	87	86	0.32
54	A	27	26	0.66

Unscaled Zero Point Vibrational Energy (zpe) 37253.2 cm^-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 36694.4 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 LSDA/6-31+G**

A	B	C
0.10648	0.05119	0.04493

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

Geometric Data calculated at LSDA/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.880	1.122	-0.004
C2	-0.968	-0.085	-0.000
C3	0.466	0.389	-0.001
C4	-1.201	-0.936	-1.242
C5	-1.201	-0.929	1.247
O6	1.332	-0.640	-0.001
O7	0.836	1.548	-0.001
C8	2.698	-0.257	0.000
H9	-1.706	1.750	-0.893
H10	-1.706	1.754	0.883
H11	-2.933	0.792	-0.003
H12	-0.528	-1.809	-1.259
H13	-1.039	-0.352	-2.165
H14	-2.245	-1.297	-1.249
H15	-0.527	-1.801	1.270
H16	-1.041	-0.339	2.167
H17	-2.244	-1.291	1.255
H18	3.277	-1.190	0.005
H19	2.929	0.352	0.891
H20	2.932	0.344	-0.895

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		1.5133	2.4575	2.4962	2.4961	3.6636	2.7485	4.7809	1.1026	1.1026	1.1038	3.4638	2.7481	2.7453	3.4637	2.7472	2.7459	5.6517	4.9513	4.9550
C2	1.5133		1.5096	1.5234	1.5235	2.3656	2.4326	3.6695	2.1703	2.1702	2.1520	2.1798	2.1827	2.1585	2.1798	2.1827	2.1585	4.3862	4.0208	4.0238
C3	2.4575	1.5096		2.4644	2.4637	1.3451	1.2164	2.3237	2.7140	2.7137	3.4224	2.7209	2.7385	3.4273	2.7196	2.7380	3.4268	3.2245	2.6196	2.6237
C4	2.4962	1.5234	2.4644		2.4893	2.8362	3.4433	4.1479	2.7548	3.4655	2.7422	1.1027	1.1042	1.1047	2.7412	3.4644	2.7296	4.6554	4.8230	4.3403
C5	2.4961	1.5235	2.4637	2.4893		2.8383	3.4403	4.1483	3.4655	2.7543	2.7424	2.7406	3.4645	2.7303	1.1027	1.1041	1.1047	4.6547	4.3385	4.8259
O6	3.6636	2.3656	1.3451	2.8362	2.8383		2.2435	1.4188	3.9673	3.9683	4.4988	2.5320	3.2237	3.8448	2.5335	3.2279	3.8459	2.0214	2.0806	2.0806
O7	2.7485	2.4326	1.2164	3.4433	3.4403	2.2435		2.5930	2.7016	2.6991	3.8436	3.8358	3.4364	4.3748	3.8322	3.4317	4.3727	3.6683	2.5699	2.5772
C8	4.7809	3.6695	2.3237	4.1479	4.1483	1.4188	2.5930		4.9213	4.9216	5.7275	3.7952	4.3203	5.2031	3.7947	4.3221	5.2031	1.0985	1.1031	1.1032
H9	1.1026	2.1703	2.7140	2.7548	3.4655	3.9673	2.7016	4.9213		1.7764	1.7932	3.7667	2.5452	3.1143	4.3219	3.7639	3.7616	5.8551	5.1593	4.8462
H10	1.1026	2.1702	2.7137	3.4655	2.7543	3.9683	2.6991	4.9216	1.7764		1.7933	4.3218	3.7646	3.7611	3.7659	2.5438	3.1148	5.8547	4.8427	5.1636
H11	1.1038	2.1520	3.4224	2.7422	2.7424	4.4988	3.8436	5.7275	1.7932	1.7933		3.7585	3.0932	2.5275	3.7590	3.0924	2.5284	6.5186	5.9456	5.9490
H12	3.4638	2.1798	2.7209	1.1027	2.7406	2.5320	3.8358	3.7952	3.7667	4.3218	3.7585		1.7906	1.7915	2.5295	3.7635	3.0881	4.0574	4.6091	4.0917
H13	2.7481	2.1827	2.7385	1.1042	3.4645	3.2237	3.4364	4.3203	2.5452	3.7646	3.0932	1.7906		1.7850	3.7636	4.3319	3.7458	4.9036	5.0577	4.2272
H14	2.7453	2.1585	3.4273	1.1047	2.7303	3.8448	4.3748	5.2031	3.1143	3.7611	2.5275	1.7915	1.7850		3.0900	3.7460	2.5036	5.6635	5.8363	5.4421
H15	3.4637	2.1798	2.7196	2.7412	1.1027	2.5335	3.8322	3.7947	4.3219	3.7659	3.7590	2.5295	3.7636	3.0900		1.7908	1.7915	4.0556	4.0897	4.6104
H16	2.7472	2.1827	2.7380	3.4644	1.1041	3.2279	3.4317	4.3221	3.7639	2.5438	3.0924	3.7635	4.3319	3.7460	1.7908		1.7851	4.9036	4.2268	5.0620
H17	2.7459	2.1585	3.4268	2.7296	1.1047	3.8459	4.3727	5.2031	3.7616	3.1148	2.5284	3.0881	3.7458	2.5036	1.7915	1.7851		5.6623	5.4402	5.8387
H18	5.6517	4.3862	3.2245	4.6554	4.6547	2.0214	3.6683	1.0985	5.8551	5.8547	6.5186	4.0574	4.9036	5.6635	4.0556	4.9036	5.6623		1.8122	1.8120
H19	4.9513	4.0208	2.6196	4.8230	4.3385	2.0806	2.5699	1.1031	5.1593	4.8427	5.9456	4.6091	5.0577	5.8363	4.0897	4.2268	5.4402	1.8122		1.7855
H20	4.9550	4.0238	2.6237	4.3403	4.8259	2.0806	2.5772	1.1032	4.8462	5.1636	5.9490	4.0917	4.2272	5.4421	4.6104	5.0620	5.8387	1.8120	1.7855

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	108.772	C1	C2	C4	110.571
C1	C2	C5	110.559	C2	C1	H9	111.159
C2	C1	H10	111.154	C2	C1	H11	109.640
C2	C3	O6	111.792	C2	C3	O7	126.001
C2	C4	H12	111.198	C2	C4	H13	111.336
C2	C4	H14	109.397	C2	C5	H15	111.193
C2	C5	H16	111.334	C2	C5	H17	109.394
C3	C2	C4	108.686	C3	C2	C5	108.636
C3	O6	C8	114.403	C4	C2	C5	109.567
O6	C3	O7	122.207	O6	C8	H18	106.139
O6	C8	H19	110.555	O6	C8	H20	110.554
H9	C1	H10	107.330	H9	C1	H11	108.733
H10	C1	H11	108.744	H12	C4	H13	108.470
H12	C4	H14	108.509	H13	C4	H14	107.830
H15	C5	H16	108.478	H15	C5	H17	108.508
H16	C5	H17	107.832	H18	C8	H19	110.795
H18	C8	H20	110.770	H19	C8	H20	108.048

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.568
2	C	-0.212
3	C	0.309
4	C	-0.478
5	C	-0.478
6	O	-0.194
7	O	-0.419
8	C	-0.325
9	H	0.204
10	H	0.204
11	H	0.183
12	H	0.209
13	H	0.195
14	H	0.191
15	H	0.209
16	H	0.195
17	H	0.191
18	H	0.184
19	H	0.200
20	H	0.200

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

	x	y	z	Total
	0.097	-1.858	0.002	1.861
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.535	-1.956	0.001
y	-1.956	-56.164	0.001
z	0.001	0.001	-49.806

Traceless
	x	y	z
x	8.450	-1.956	0.001
y	-1.956	-8.993	0.001
z	0.001	0.001	0.543

Polar
3z²-r²	1.086
x²-y²	11.628
xy	-1.956
xz	0.001
yz	0.001

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

	x	y	z
x	13.539	-0.117	-0.001
y	-0.117	12.035	-0.001
z	-0.001	-0.001	10.738

<r²> (average value of r²) Å²

<r²>	293.127
(<r²>)^1/2	17.121

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

using model chemistry: LSDA/6-31+G**

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: LSDA/6-31+G**

States and conformations

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