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	-385.174153
Energy at 298.15K	-385.187801
HF Energy	-383.955275
Nuclear repulsion energy	411.788474

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	3279	3071	13.93
2	A	3247	3041	19.07
3	A	3238	3033	28.14
4	A	3236	3031	17.64
5	A	3235	3030	1.69
6	A	3226	3021	27.59
7	A	3212	3008	21.83
8	A	3211	3007	10.12
9	A	3147	2947	31.32
10	A	3129	2930	17.81
11	A	3121	2923	10.24
12	A	3120	2922	24.16
13	A	1811	1696	153.58
14	A	1579	1479	23.34
15	A	1561	1462	10.08
16	A	1558	1459	5.12
17	A	1557	1458	4.61
18	A	1548	1450	0.01
19	A	1546	1448	4.89
20	A	1542	1444	0.12
21	A	1536	1439	0.05
22	A	1514	1418	2.72
23	A	1476	1383	9.91
24	A	1448	1357	3.74
25	A	1440	1349	4.43
26	A	1367	1280	84.38
27	A	1306	1223	4.69
28	A	1286	1204	1.00
29	A	1240	1161	170.94
30	A	1216	1139	168.30
31	A	1203	1127	1.53
32	A	1091	1021	10.92
33	A	1083	1014	0.27
34	A	1040	974	7.48
35	A	996	932	0.04
36	A	988	925	2.95
37	A	983	921	1.14
38	A	901	844	11.35
39	A	810	758	3.96
40	A	780	730	4.20
41	A	601	563	2.95
42	A	507	475	2.60
43	A	387	363	1.06
44	A	371	347	10.74
45	A	349	327	0.68
46	A	330	309	7.13
47	A	303	283	1.97
48	A	282	264	0.01
49	A	265	248	2.39
50	A	223	209	0.73
51	A	206	193	1.59
52	A	158	148	0.06
53	A	127	119	2.36
54	A	39	37	0.49

Unscaled Zero Point Vibrational Energy (zpe) 39476.1 cm^-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 36969.4 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 MP2/6-31G**

A	B	C
0.10539	0.05052	0.04434

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	-1.898	1.124	-0.005
C2	-0.971	-0.088	-0.000
C3	0.469	0.397	-0.001
C4	-1.208	-0.943	-1.250
C5	-1.208	-0.934	1.257
O6	1.340	-0.648	-0.001
O7	0.834	1.562	-0.001
C8	2.724	-0.254	0.000
H9	-1.729	1.739	-0.887
H10	-1.729	1.746	0.873
H11	-2.935	0.789	-0.004
H12	-0.558	-1.816	-1.254
H13	-1.020	-0.366	-2.157
H14	-2.246	-1.278	-1.271
H15	-0.558	-1.807	1.267
H16	-1.021	-0.350	2.159
H17	-2.246	-1.269	1.280
H18	3.285	-1.182	0.003
H19	2.951	0.338	0.884
H20	2.954	0.333	-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		1.5259	2.4757	2.5100	2.5100	3.6909	2.7665	4.8229	1.0886	1.0886	1.0903	3.4639	2.7611	2.7374	3.4638	2.7608	2.7378	5.6721	4.9916	4.9936
C2	1.5259		1.5194	1.5332	1.5333	2.3778	2.4455	3.6988	2.1679	2.1679	2.1519	2.1746	2.1753	2.1580	2.1746	2.1753	2.1582	4.3937	4.0426	4.0450
C3	2.4757	1.5194		2.4840	2.4831	1.3606	1.2208	2.3473	2.7232	2.7226	3.4270	2.7434	2.7291	3.4336	2.7422	2.7279	3.4331	3.2283	2.6356	2.6383
C4	2.5100	1.5332	2.4840		2.5072	2.8534	3.4652	4.1835	2.7565	3.4655	2.7462	1.0881	1.0908	1.0907	2.7398	3.4656	2.7542	4.6703	4.8469	4.3679
C5	2.5100	1.5333	2.4831	2.5072		2.8561	3.4613	4.1840	3.4655	2.7564	2.7463	2.7396	3.4657	2.7544	1.0881	1.0908	1.0907	4.6710	4.3651	4.8494
O6	3.6909	2.3778	1.3606	2.8534	2.8561		2.2674	1.4392	3.9877	3.9890	4.5108	2.5576	3.2089	3.8562	2.5603	3.2135	3.8581	2.0165	2.0855	2.0854
O7	2.7665	2.4455	1.2208	3.4652	3.4613	2.2674		2.6212	2.7173	2.7138	3.8477	3.8632	3.4358	4.3777	3.8593	3.4292	4.3748	3.6793	2.6007	2.6053
C8	4.8229	3.6988	2.3473	4.1835	4.1840	1.4392	2.6212		4.9586	4.9589	5.7551	3.8462	4.3224	5.2314	3.8462	4.3237	5.2317	1.0844	1.0873	1.0874
H9	1.0886	2.1679	2.7232	2.7565	3.4655	3.9877	2.7173	4.9586		1.7596	1.7713	3.7610	2.5592	3.0849	4.3106	3.7605	3.7428	5.8702	5.1960	4.8888
H10	1.0886	2.1679	2.7226	3.4655	2.7564	3.9890	2.7138	4.9589	1.7596		1.7714	4.3105	3.7607	3.7424	3.7607	2.5587	3.0854	5.8706	4.8871	5.1976
H11	1.0903	2.1519	3.4270	2.7462	2.7463	4.5108	3.8477	5.7551	1.7713	1.7714		3.7421	3.1053	2.5213	3.7424	3.1050	2.5219	6.5251	5.9701	5.9722
H12	3.4639	2.1746	2.7434	1.0881	2.7396	2.5576	3.8632	3.8462	3.7610	4.3105	3.7421		1.7691	1.7711	2.5215	3.7433	3.0931	4.0932	4.6400	4.1340
H13	2.7611	2.1753	2.7291	1.0908	3.4657	3.2089	3.4358	4.3224	2.5592	3.7607	3.1053	1.7691		1.7658	3.7433	4.3158	3.7588	4.8846	5.0507	4.2296
H14	2.7374	2.1580	3.4336	1.0907	2.7544	3.8562	4.3777	5.2314	3.0849	3.7424	2.5213	1.7711	1.7658		3.0939	3.7588	2.5512	5.6762	5.8534	5.4567
H15	3.4638	2.1746	2.7422	2.7398	1.0881	2.5603	3.8593	3.8462	4.3106	3.7607	3.7424	2.5215	3.7433	3.0939		1.7692	1.7711	4.0935	4.1305	4.6421
H16	2.7608	2.1753	2.7279	3.4656	1.0908	3.2135	3.4292	4.3237	3.7605	2.5587	3.1050	3.7433	4.3158	3.7588	1.7692		1.7658	4.8862	4.2276	5.0530
H17	2.7378	2.1582	3.4331	2.7542	1.0907	3.8581	4.3748	5.2317	3.7428	3.0854	2.5219	3.0931	3.7588	2.5512	1.7711	1.7658		5.6766	5.4539	5.8558
H18	5.6721	4.3937	3.2283	4.6703	4.6710	2.0165	3.6793	1.0844	5.8702	5.8706	6.5251	4.0932	4.8846	5.6762	4.0935	4.8862	5.6766		1.7880	1.7879
H19	4.9916	4.0426	2.6356	4.8469	4.3651	2.0855	2.6007	1.0873	5.1960	4.8871	5.9701	4.6400	5.0507	5.8534	4.1305	4.2276	5.4539	1.7880		1.7702
H20	4.9936	4.0450	2.6383	4.3679	4.8494	2.0854	2.6053	1.0874	4.8888	5.1976	5.9722	4.1340	4.2296	5.4567	4.6421	5.0530	5.8558	1.7879	1.7702

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	108.776	C1	C2	C4	110.276
C1	C2	C5	110.270	C2	C1	H9	110.925
C2	C1	H10	110.927	C2	C1	H11	109.554
C2	C3	O6	111.185	C2	C3	O7	126.020
C2	C4	H12	110.974	C2	C4	H13	110.868
C2	C4	H14	109.508	C2	C5	H15	110.965
C2	C5	H16	110.864	C2	C5	H17	109.513
C3	C2	C4	108.925	C3	C2	C5	108.861
C3	O6	C8	113.913	C4	C2	C5	109.698
O6	C3	O7	122.795	O6	C8	H18	105.210
O6	C8	H19	110.489	O6	C8	H20	110.485
H9	C1	H10	107.835	H9	C1	H11	108.764
H10	C1	H11	108.773	H12	C4	H13	108.573
H12	C4	H14	108.758	H13	C4	H14	108.085
H15	C5	H16	108.581	H15	C5	H17	108.756
H16	C5	H17	108.088	H18	C8	H19	110.832
H18	C8	H20	110.821	H19	C8	H20	108.974

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)