CCCBDB calculation results Page

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

Energy calculated at MP2/Def2TZVPP

	hartrees
Energy at 0K	-385.590084
Energy at 298.15K	-385.603567
HF Energy	-384.090644
Nuclear repulsion energy	412.917333

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3224	3067	9.90
2	A	3191	3036	14.22
3	A	3177	3023	24.08
4	A	3176	3022	16.61
5	A	3174	3020	0.13
6	A	3167	3013	22.24
7	A	3154	3001	20.52
8	A	3153	3000	8.30
9	A	3100	2950	31.27
10	A	3078	2928	18.47
11	A	3069	2921	11.58
12	A	3069	2920	24.70
13	A	1779	1693	185.42
14	A	1535	1461	32.31
15	A	1520	1446	12.84
16	A	1514	1441	5.25
17	A	1510	1437	6.72
18	A	1507	1434	8.78
19	A	1501	1428	0.02
20	A	1496	1423	0.15
21	A	1488	1416	0.07
22	A	1487	1415	5.15
23	A	1430	1361	12.71
24	A	1404	1336	5.17
25	A	1395	1328	7.09
26	A	1331	1267	92.24
27	A	1273	1211	7.52
28	A	1250	1189	1.45
29	A	1225	1166	105.44
30	A	1192	1135	214.86
31	A	1192	1134	1.47
32	A	1066	1014	10.42
33	A	1054	1003	0.13
34	A	1026	976	5.96
35	A	971	924	0.02
36	A	966	920	3.23
37	A	964	917	1.01
38	A	890	846	12.16
39	A	805	766	3.67
40	A	783	745	3.28
41	A	594	566	2.49
42	A	498	474	2.38
43	A	374	356	0.96
44	A	362	345	10.87
45	A	341	324	0.27
46	A	322	307	5.62
47	A	293	279	1.74
48	A	272	258	0.01
49	A	257	244	2.09
50	A	207	197	0.39
51	A	203	193	1.80
52	A	156	148	0.01
53	A	125	119	2.19
54	A	29	28	0.66

Unscaled Zero Point Vibrational Energy (zpe) 38659.4 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 36784.4 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/Def2TZVPP

A	B	C
0.10617	0.05070	0.04457

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

Geometric Data calculated at MP2/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.889	1.127	-0.001
C2	-0.968	-0.086	-0.000
C3	0.472	0.390	-0.000
C4	-1.212	-0.934	-1.251
C5	-1.212	-0.931	1.252
O6	1.339	-0.648	-0.000
O7	0.840	1.544	-0.000
C8	2.718	-0.252	0.000
H9	-1.720	1.745	-0.881
H10	-1.720	1.746	0.877
H11	-2.926	0.794	-0.001
H12	-0.575	-1.815	-1.258
H13	-1.020	-0.358	-2.156
H14	-2.254	-1.256	-1.270
H15	-0.575	-1.812	1.261
H16	-1.020	-0.354	2.157
H17	-2.253	-1.253	1.272
H18	3.287	-1.174	0.002
H19	2.941	0.340	0.884
H20	2.943	0.337	-0.885

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		1.5227	2.4735	2.5031	2.5031	3.6838	2.7608	4.8091	1.0881	1.0881	1.0898	3.4583	2.7578	2.7240	3.4583	2.7577	2.7241	5.6641	4.9731	4.9746
C2	1.5227		1.5173	1.5305	1.5305	2.3750	2.4351	3.6905	2.1663	2.1663	2.1470	2.1738	2.1740	2.1523	2.1738	2.1740	2.1524	4.3921	4.0308	4.0320
C3	2.4735	1.5173		2.4807	2.4805	1.3522	1.2118	2.3359	2.7237	2.7235	3.4228	2.7459	2.7266	3.4279	2.7456	2.7262	3.4278	3.2198	2.6229	2.6243
C4	2.5031	1.5305	2.4807		2.5032	2.8560	3.4524	4.1811	2.7509	3.4597	2.7362	1.0876	1.0902	1.0901	2.7364	3.4620	2.7479	4.6766	4.8405	4.3604
C5	2.5031	1.5305	2.4805	2.5032		2.8566	3.4512	4.1810	3.4597	2.7509	2.7361	2.7364	3.4620	2.7479	1.0876	1.0902	1.0901	4.6760	4.3593	4.8414
O6	3.6838	2.3750	1.3522	2.8560	2.8566		2.2484	1.4349	3.9825	3.9827	4.5030	2.5708	3.2090	3.8588	2.5713	3.2100	3.8592	2.0174	2.0791	2.0791
O7	2.7608	2.4351	1.2118	3.4524	3.4512	2.2484		2.5988	2.7152	2.7142	3.8408	3.8563	3.4247	4.3619	3.8552	3.4227	4.3610	3.6573	2.5781	2.5808
C8	4.8091	3.6905	2.3359	4.1811	4.1810	1.4349	2.5988		4.9461	4.9459	5.7411	3.8568	4.3169	5.2290	3.8565	4.3168	5.2289	1.0835	1.0862	1.0862
H9	1.0881	2.1663	2.7237	2.7509	3.4597	3.9825	2.7152	4.9461		1.7585	1.7700	3.7581	2.5570	3.0721	4.3073	3.7580	3.7294	5.8625	5.1786	4.8707
H10	1.0881	2.1663	2.7235	3.4597	2.7509	3.9827	2.7142	4.9459	1.7585		1.7700	4.3073	3.7581	3.7293	3.7580	2.5568	3.0722	5.8621	4.8690	5.1800
H11	1.0898	2.1470	3.4228	2.7362	2.7361	4.5030	3.8408	5.7411	1.7700	1.7700		3.7305	3.1001	2.5032	3.7306	3.0999	2.5033	6.5177	5.9514	5.9529
H12	3.4583	2.1738	2.7459	1.0876	2.7364	2.5708	3.8563	3.8568	3.7581	4.3073	3.7305		1.7686	1.7692	2.5188	3.7406	3.0873	4.1126	4.6469	4.1407
H13	2.7578	2.1740	2.7266	1.0902	3.4620	3.2090	3.4247	4.3169	2.5570	3.7581	3.1001	1.7686		1.7649	3.7406	4.3132	3.7521	4.8858	5.0416	4.2190
H14	2.7240	2.1523	3.4279	1.0901	2.7479	3.8588	4.3619	5.2290	3.0721	3.7293	2.5032	1.7692	1.7649		3.0875	3.7521	2.5418	5.6851	5.8455	5.4485
H15	3.4583	2.1738	2.7456	2.7364	1.0876	2.5713	3.8552	3.8565	4.3073	3.7580	3.7306	2.5188	3.7406	3.0875		1.7686	1.7692	4.1117	4.1398	4.6473
H16	2.7577	2.1740	2.7262	3.4620	1.0902	3.2100	3.4227	4.3168	3.7580	2.5568	3.0999	3.7406	4.3132	3.7521	1.7686		1.7649	4.8849	4.2179	5.0426
H17	2.7241	2.1524	3.4278	2.7479	1.0901	3.8592	4.3610	5.2289	3.7294	3.0722	2.5033	3.0873	3.7521	2.5418	1.7692	1.7649		5.6846	5.4474	5.8464
H18	5.6641	4.3921	3.2198	4.6766	4.6760	2.0174	3.6573	1.0835	5.8625	5.8621	6.5177	4.1126	4.8858	5.6851	4.1117	4.8849	5.6846		1.7856	1.7855
H19	4.9731	4.0308	2.6229	4.8405	4.3593	2.0791	2.5781	1.0862	5.1786	4.8690	5.9514	4.6469	5.0416	5.8455	4.1398	4.2179	5.4474	1.7856		1.7685
H20	4.9746	4.0320	2.6243	4.3604	4.8414	2.0791	2.5808	1.0862	4.8707	5.1800	5.9529	4.1407	4.2190	5.4485	4.6473	5.0426	5.8464	1.7855	1.7685

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	108.907	C1	C2	C4	110.133
C1	C2	C5	110.131	C2	C1	H9	111.047
C2	C1	H10	111.047	C2	C1	H11	109.413
C2	C3	O6	111.597	C2	C3	O7	125.957
C2	C4	H12	111.135	C2	C4	H13	110.991
C2	C4	H14	109.282	C2	C5	H15	111.133
C2	C5	H16	110.990	C2	C5	H17	109.283
C3	C2	C4	108.966	C3	C2	C5	108.949
C3	O6	C8	113.852	C4	C2	C5	109.726
O6	C3	O7	122.446	O6	C8	H18	105.614
O6	C8	H19	110.347	O6	C8	H20	110.345
H9	C1	H10	107.819	H9	C1	H11	108.723
H10	C1	H11	108.725	H12	C4	H13	108.601
H12	C4	H14	108.666	H13	C4	H14	108.085
H15	C5	H16	108.603	H15	C5	H17	108.665
H16	C5	H17	108.086	H18	C8	H19	110.765
H18	C8	H20	110.759	H19	C8	H20	108.986

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP

States and conformations

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