CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G

	hartrees
Energy at 0K	-384.563916
Energy at 298.15K	-384.577379
HF Energy	-383.755465
Nuclear repulsion energy	404.465717

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 MP2/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3229	3090	12.36
2	A	3190	3052	21.05
3	A	3168	3032	32.71
4	A	3165	3028	4.40
5	A	3159	3022	20.66
6	A	3149	3013	38.32
7	A	3136	3001	23.26
8	A	3134	2999	12.52
9	A	3094	2961	24.51
10	A	3062	2930	21.90
11	A	3055	2923	11.18
12	A	3054	2922	30.72
13	A	1666	1594	107.71
14	A	1588	1519	22.01
15	A	1574	1506	12.86
16	A	1572	1504	7.23
17	A	1567	1499	4.63
18	A	1565	1497	0.01
19	A	1559	1492	0.18
20	A	1555	1487	5.96
21	A	1554	1487	0.46
22	A	1506	1441	5.34
23	A	1492	1428	9.17
24	A	1469	1405	5.68
25	A	1462	1399	7.29
26	A	1344	1286	28.98
27	A	1295	1239	2.76
28	A	1278	1223	2.27
29	A	1203	1151	33.95
30	A	1176	1125	1.88
31	A	1175	1124	329.05
32	A	1091	1044	0.31
33	A	1091	1044	26.43
34	A	1015	971	0.02
35	A	982	939	1.76
36	A	970	928	1.29
37	A	960	918	14.61
38	A	858	821	9.53
39	A	772	739	7.85
40	A	749	716	4.45
41	A	591	566	2.73
42	A	504	482	2.97
43	A	392	375	1.22
44	A	366	350	7.02
45	A	349	334	0.87
46	A	323	309	11.13
47	A	291	278	4.04
48	A	265	254	0.02
49	A	252	241	2.57
50	A	217	208	0.75
51	A	198	190	2.82
52	A	132	126	3.69
53	A	120	115	1.15
54	A	48	46	0.37

Unscaled Zero Point Vibrational Energy (zpe) 38862.9 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 37184.0 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 MP2/6-31G

A	B	C
0.10209	0.04854	0.04257

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

Geometric Data calculated at MP2/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.941	1.127	-0.000
C2	-0.989	-0.094	-0.000
C3	0.455	0.409	-0.000
C4	-1.226	-0.958	-1.271
C5	-1.226	-0.957	1.272
O6	1.369	-0.650	-0.000
O7	0.830	1.605	-0.000
C8	2.806	-0.257	0.000
H9	-1.777	1.751	-0.889
H10	-1.776	1.751	0.887
H11	-2.982	0.775	-0.000
H12	-0.565	-1.833	-1.272
H13	-1.035	-0.369	-2.181
H14	-2.272	-1.295	-1.291
H15	-0.565	-1.832	1.273
H16	-1.035	-0.367	2.181
H17	-2.272	-1.295	1.292
H18	3.339	-1.209	0.003
H19	3.033	0.333	0.893
H20	3.035	0.328	-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		1.5475	2.5012	2.5439	2.5439	3.7565	2.8121	4.9441	1.0979	1.0979	1.0995	3.5029	2.7949	2.7647	3.5029	2.7949	2.7648	5.7731	5.1154	5.1183
C2	1.5475		1.5295	1.5551	1.5552	2.4229	2.4894	3.7984	2.1935	2.1935	2.1741	2.1963	2.1984	2.1813	2.1963	2.1984	2.1814	4.4693	4.1423	4.1441
C3	2.5012	1.5295		2.5121	2.5120	1.3988	1.2534	2.4430	2.7515	2.7514	3.4571	2.7725	2.7533	3.4660	2.7724	2.7532	3.4659	3.3065	2.7293	2.7319
C4	2.5439	1.5551	2.5121		2.5429	2.9056	3.5232	4.2848	2.7902	3.5074	2.7753	1.0967	1.1001	1.0998	2.7704	3.5072	2.7891	4.7458	4.9487	4.4663
C5	2.5439	1.5552	2.5120	2.5429		2.9060	3.5227	4.2847	3.5074	2.7902	2.7753	2.7704	3.5073	2.7891	1.0967	1.1001	1.0998	4.7442	4.4660	4.9500
O6	3.7565	2.4229	1.3988	2.9056	2.9060		2.3186	1.4894	4.0555	4.0557	4.5786	2.5995	3.2574	3.9169	2.5998	3.2579	3.9171	2.0476	2.1294	2.1293
O7	2.8121	2.4894	1.2534	3.5232	3.5227	2.3186		2.7149	2.7582	2.7578	3.9022	3.9226	3.4831	4.4394	3.9222	3.4823	4.4391	3.7698	2.6959	2.7007
C8	4.9441	3.7984	2.4430	4.2848	4.2847	1.4894	2.7149		5.0813	5.0812	5.8793	3.9323	4.4178	5.3414	3.9321	4.4176	5.3413	1.0907	1.0946	1.0946
H9	1.0979	2.1935	2.7515	2.7902	3.5074	4.0555	2.7582	5.0813		1.7763	1.7877	3.8024	2.5909	3.1124	4.3565	3.8026	3.7784	5.9768	5.3215	5.0175
H10	1.0979	2.1935	2.7514	3.5074	2.7902	4.0557	2.7578	5.0812	1.7763		1.7877	4.3565	3.8026	3.7783	3.8024	2.5908	3.1124	5.9759	5.0144	5.3251
H11	1.0995	2.1741	3.4571	2.7753	2.7753	4.5786	3.9022	5.8793	1.7877	1.7877		3.7765	3.1393	2.5411	3.7765	3.1393	2.5411	6.6251	6.0975	6.1000
H12	3.5029	2.1963	2.7725	1.0967	2.7704	2.5995	3.9226	3.9323	3.8024	4.3565	3.7765		1.7859	1.7900	2.5453	3.7803	3.1272	4.1540	4.7252	4.2156
H13	2.7949	2.1984	2.7533	1.1001	3.5073	3.2574	3.4831	4.4178	2.5909	3.8026	3.1393	1.7859		1.7834	3.7803	4.3614	3.8011	4.9601	5.1468	4.3242
H14	2.7647	2.1813	3.4660	1.0998	2.7891	3.9169	4.4394	5.3414	3.1124	3.7783	2.5411	1.7900	1.7834		3.1273	3.8011	2.5835	5.7591	5.9642	5.5640
H15	3.5029	2.1963	2.7724	2.7704	1.0967	2.5998	3.9222	3.9321	4.3565	3.8024	3.7765	2.5453	3.7803	3.1273		1.7859	1.7900	4.1521	4.2164	4.7255
H16	2.7949	2.1984	2.7532	3.5072	1.1001	3.2579	3.4823	4.4176	3.8026	2.5908	3.1393	3.7803	4.3614	3.8011	1.7859		1.7834	4.9574	4.3238	5.1489
H17	2.7648	2.1814	3.4659	2.7891	1.0998	3.9171	4.4391	5.3413	3.7784	3.1124	2.5411	3.1272	3.8011	2.5835	1.7900	1.7834		5.7577	5.5636	5.9654
H18	5.7731	4.4693	3.3065	4.7458	4.7442	2.0476	3.7698	1.0907	5.9768	5.9759	6.6251	4.1540	4.9601	5.7591	4.1521	4.9574	5.7577		1.8064	1.8064
H19	5.1154	4.1423	2.7293	4.9487	4.4660	2.1294	2.6959	1.0946	5.3215	5.0144	6.0975	4.7252	5.1468	5.9642	4.2164	4.3238	5.5636	1.8064		1.7893
H20	5.1183	4.1441	2.7319	4.4663	4.9500	2.1293	2.7007	1.0946	5.0175	5.3251	6.1000	4.2156	4.3242	5.5640	4.7255	5.1489	5.9654	1.8064	1.7893

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	108.748	C1	C2	C4	110.147
C1	C2	C5	110.147	C2	C1	H9	110.881
C2	C1	H10	110.882	C2	C1	H11	109.270
C2	C3	O6	111.582	C2	C3	O7	126.609
C2	C4	H12	110.639	C2	C4	H13	110.607
C2	C4	H14	109.294	C2	C5	H15	110.637
C2	C5	H16	110.606	C2	C5	H17	109.295
C3	C2	C4	109.047	C3	C2	C5	109.040
C3	O6	C8	115.491	C4	C2	C5	109.683
O6	C3	O7	121.809	O6	C8	H18	103.974
O6	C8	H19	110.051	O6	C8	H20	110.046
H9	C1	H10	107.988	H9	C1	H11	108.884
H10	C1	H11	108.885	H12	C4	H13	108.768
H12	C4	H14	109.159	H13	C4	H14	108.327
H15	C5	H16	108.770	H15	C5	H17	109.159
H16	C5	H17	108.328	H18	C8	H19	111.509
H18	C8	H20	111.503	H19	C8	H20	109.637

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G

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: MP2/6-31G

States and conformations

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