CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/3-21G*

	hartrees
Energy at 0K	-382.621083
Energy at 298.15K	-382.634636
HF Energy	-381.809296
Nuclear repulsion energy	406.937578

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=FULL/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3219	3052	13.18
2	A	3187	3022	22.95
3	A	3184	3018	0.95
4	A	3177	3012	23.26
5	A	3168	3004	17.93
6	A	3163	2998	26.28
7	A	3149	2986	21.33
8	A	3147	2983	9.33
9	A	3105	2943	21.34
10	A	3086	2926	15.56
11	A	3080	2920	7.62
12	A	3079	2918	23.58
13	A	1708	1619	80.26
14	A	1618	1534	21.05
15	A	1603	1519	14.68
16	A	1599	1516	7.23
17	A	1599	1516	5.24
18	A	1595	1512	0.00
19	A	1587	1504	5.69
20	A	1585	1503	0.25
21	A	1581	1499	0.02
22	A	1523	1444	3.97
23	A	1503	1425	11.98
24	A	1481	1404	8.88
25	A	1471	1395	9.56
26	A	1344	1274	15.08
27	A	1302	1234	3.37
28	A	1282	1215	2.80
29	A	1201	1138	8.03
30	A	1190	1128	0.41
31	A	1179	1118	356.81
32	A	1108	1050	0.30
33	A	1104	1046	36.78
34	A	1034	980	0.15
35	A	992	941	2.72
36	A	974	924	5.57
37	A	971	921	2.09
38	A	854	810	10.11
39	A	771	731	6.32
40	A	763	723	3.75
41	A	589	558	1.74
42	A	507	481	2.66
43	A	387	367	0.75
44	A	366	347	4.28
45	A	350	332	3.20
46	A	325	308	14.61
47	A	304	288	3.59
48	A	290	275	0.09
49	A	257	244	2.85
50	A	241	228	0.02
51	A	199	189	1.69
52	A	128	121	3.96
53	A	93	88	0.01
54	A	65	61	0.27

Unscaled Zero Point Vibrational Energy (zpe) 39182.0 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 37144.5 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=FULL/3-21G*

A	B	C
0.10252	0.04956	0.04333

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

Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.942	1.120	0.000
C2	0.989	-0.092	0.000
C3	-0.445	0.422	0.000
C4	1.196	-0.960	1.268
C5	1.196	-0.960	-1.268
O6	-1.338	-0.655	0.000
O7	-0.829	1.601	0.000
C8	-2.770	-0.249	-0.000
H9	1.772	1.738	0.887
H10	1.772	1.738	-0.887
H11	2.980	0.769	-0.000
H12	0.475	-1.781	1.271
H13	1.053	-0.355	2.171
H14	2.215	-1.363	1.273
H15	0.475	-1.781	-1.271
H16	1.053	-0.355	-2.171
H17	2.215	-1.362	-1.273
H18	-3.318	-1.189	-0.005
H19	-3.001	0.347	-0.886
H20	-3.003	0.339	0.890

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		1.5413	2.4872	2.5473	2.5473	3.7297	2.8123	4.9070	1.0946	1.0946	1.0956	3.4902	2.7709	2.8029	3.4902	2.7709	2.8029	5.7451	5.0809	5.0855
C2	1.5413		1.5235	1.5506	1.5506	2.3944	2.4837	3.7623	2.1789	2.1789	2.1696	2.1757	2.1878	2.1771	2.1757	2.1878	2.1771	4.4451	4.1104	4.1130
C3	2.4872	1.5235		2.4923	2.4923	1.3994	1.2396	2.4199	2.7266	2.7266	3.4432	2.7053	2.7498	3.4474	2.7053	2.7498	3.4474	3.2944	2.7059	2.7100
C4	2.5473	1.5506	2.4923		2.5356	2.8498	3.5023	4.2241	2.7852	3.5006	2.7897	1.0926	1.0965	1.0959	2.7635	3.4945	2.7672	4.6960	4.8949	4.4119
C5	2.5473	1.5506	2.4923	2.5356		2.8499	3.5022	4.2239	3.5006	2.7852	2.7897	2.7636	3.4945	2.7672	1.0926	1.0965	1.0959	4.6932	4.4119	4.8968
O6	3.7297	2.3944	1.3994	2.8498	2.8499		2.3132	1.4884	4.0234	4.0234	4.5474	2.4843	3.2434	3.8402	2.4844	3.2435	3.8403	2.0511	2.1339	2.1339
O7	2.8123	2.4837	1.2396	3.5023	3.5022	2.3132		2.6820	2.7512	2.7510	3.8987	3.8416	3.4756	4.4351	3.8415	3.4754	4.4349	3.7400	2.6603	2.6677
C8	4.9070	3.7623	2.4199	4.2241	4.2239	1.4884	2.6820		5.0366	5.0365	5.8400	3.8075	4.3978	5.2645	3.8073	4.3974	5.2643	1.0886	1.0923	1.0923
H9	1.0946	2.1789	2.7266	2.7852	3.5006	4.0234	2.7512	5.0366		1.7737	1.7846	3.7704	2.5587	3.1559	4.3270	3.7747	3.8047	5.9397	5.2783	4.9764
H10	1.0946	2.1789	2.7266	3.5006	2.7852	4.0234	2.7510	5.0365	1.7737		1.7846	4.3270	3.7747	3.8047	3.7704	2.5587	3.1559	5.9381	4.9715	5.2841
H11	1.0956	2.1696	3.4432	2.7897	2.7897	4.5474	3.8987	5.8400	1.7846	1.7846		3.7942	3.1133	2.5984	3.7942	3.1133	2.5983	6.5964	6.0612	6.0650
H12	3.4902	2.1757	2.7053	1.0926	2.7636	2.4843	3.8416	3.8075	3.7704	4.3270	3.7942		1.7829	1.7895	2.5412	3.7700	3.1102	4.0462	4.6114	4.0918
H13	2.7709	2.1878	2.7498	1.0965	3.4945	3.2434	3.4756	4.3978	2.5587	3.7747	3.1133	1.7829		1.7811	3.7700	4.3419	3.7720	4.9539	5.1255	4.3100
H14	2.8029	2.1771	3.4474	1.0959	2.7672	3.8402	4.4351	5.2645	3.1559	3.8047	2.5984	1.7895	1.7811		3.1101	3.7720	2.5463	5.6820	5.8984	5.5024
H15	3.4902	2.1757	2.7053	2.7635	1.0926	2.4844	3.8415	3.8073	4.3270	3.7704	3.7942	2.5412	3.7700	3.1101		1.7829	1.7895	4.0429	4.0940	4.6117
H16	2.7709	2.1878	2.7498	3.4945	1.0965	3.2435	3.4754	4.3974	3.7747	2.5587	3.1133	3.7700	4.3419	3.7720	1.7829		1.7811	4.9492	4.3097	5.1288
H17	2.8029	2.1771	3.4474	2.7672	1.0959	3.8403	4.4349	5.2643	3.8047	3.1559	2.5983	3.1102	3.7720	2.5463	1.7895	1.7811		5.6797	5.5025	5.8999
H18	5.7451	4.4451	3.2944	4.6960	4.6932	2.0511	3.7400	1.0886	5.9397	5.9381	6.5964	4.0462	4.9539	5.6820	4.0429	4.9492	5.6797		1.7991	1.7990
H19	5.0809	4.1104	2.7059	4.8949	4.4119	2.1339	2.6603	1.0923	5.2783	4.9715	6.0612	4.6114	5.1255	5.8984	4.0940	4.3097	5.5025	1.7991		1.7765
H20	5.0855	4.1130	2.7100	4.4119	4.8968	2.1339	2.6677	1.0923	4.9764	5.2841	6.0650	4.0918	4.3100	5.5024	4.6117	5.1288	5.8999	1.7990	1.7765

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	108.491	C1	C2	C4	110.950
C1	C2	C5	110.949	C2	C1	H9	110.362
C2	C1	H10	110.362	C2	C1	H11	109.567
C2	C3	O6	109.934	C2	C3	O7	127.726
C2	C4	H12	109.583	C2	C4	H13	110.301
C2	C4	H14	109.502	C2	C5	H15	109.582
C2	C5	H16	110.300	C2	C5	H17	109.502
C3	C2	C4	108.336	C3	C2	C5	108.335
C3	O6	C8	113.815	C4	C2	C5	109.695
O6	C3	O7	122.340	O6	C8	H18	104.413
O6	C8	H19	110.623	O6	C8	H20	110.620
H9	C1	H10	108.235	H9	C1	H11	109.142
H10	C1	H11	109.142	H12	C4	H13	109.068
H12	C4	H14	109.707	H13	C4	H14	108.663
H15	C5	H16	109.069	H15	C5	H17	109.707
H16	C5	H17	108.664	H18	C8	H19	111.172
H18	C8	H20	111.159	H19	C8	H20	108.821

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/3-21G*

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=FULL/3-21G*

States and conformations

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