CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G(2df,p)

	hartrees
Energy at 0K	-385.465292
Energy at 298.15K	-385.479082
HF Energy	-383.981017
Nuclear repulsion energy	414.616771

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3251	3055	8.73
2	A	3225	3031	12.09
3	A	3220	3026	18.26
4	A	3218	3025	10.30
5	A	3217	3023	1.58
6	A	3208	3015	17.41
7	A	3194	3002	15.83
8	A	3193	3001	6.44
9	A	3128	2940	26.06
10	A	3113	2926	13.25
11	A	3106	2919	7.80
12	A	3105	2918	18.03
13	A	1825	1716	158.93
14	A	1563	1469	30.19
15	A	1544	1451	11.14
16	A	1539	1447	5.97
17	A	1538	1446	6.39
18	A	1528	1437	0.14
19	A	1526	1434	7.43
20	A	1522	1431	0.11
21	A	1517	1426	0.04
22	A	1501	1411	7.28
23	A	1451	1364	12.82
24	A	1427	1341	5.44
25	A	1419	1333	7.26
26	A	1362	1280	86.13
27	A	1298	1220	7.65
28	A	1277	1201	1.28
29	A	1241	1166	153.22
30	A	1212	1140	152.42
31	A	1207	1134	0.79
32	A	1086	1021	8.37
33	A	1076	1011	0.49
34	A	1048	985	3.92
35	A	989	930	0.16
36	A	985	926	3.85
37	A	985	925	1.57
38	A	908	854	12.42
39	A	819	769	2.96
40	A	806	758	4.21
41	A	607	571	2.45
42	A	508	478	2.27
43	A	384	361	0.72
44	A	371	349	10.85
45	A	347	326	0.84
46	A	329	309	6.56
47	A	312	293	1.37
48	A	292	274	0.01
49	A	274	258	1.85
50	A	242	227	0.69
51	A	208	196	1.39
52	A	172	162	0.00
53	A	131	123	2.14
54	A	53	49	0.58

Unscaled Zero Point Vibrational Energy (zpe) 39301.2 cm^-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 36939.2 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/6-31G(2df,p)

A	B	C
0.10652	0.05139	0.04514

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

Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.886	1.117	-0.002
C2	-0.963	-0.088	-0.000
C3	0.466	0.395	-0.000
C4	-1.191	-0.936	-1.248
C5	-1.191	-0.932	1.251
O6	1.324	-0.642	-0.000
O7	0.826	1.548	-0.000
C8	2.695	-0.247	0.000
H9	-1.719	1.736	-0.881
H10	-1.719	1.739	0.876
H11	-2.924	0.784	-0.001
H12	-0.534	-1.802	-1.260
H13	-1.012	-0.354	-2.154
H14	-2.225	-1.283	-1.272
H15	-0.533	-1.799	1.264
H16	-1.011	-0.349	2.154
H17	-2.224	-1.280	1.275
H18	3.267	-1.170	0.002
H19	2.925	0.346	0.883
H20	2.926	0.342	-0.884

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		1.5184	2.4606	2.5002	2.5002	3.6608	2.7459	4.7801	1.0885	1.0885	1.0903	3.4546	2.7498	2.7369	3.4546	2.7497	2.7369	5.6377	4.9520	4.9537
C2	1.5184		1.5083	1.5259	1.5260	2.3531	2.4239	3.6614	2.1627	2.1627	2.1464	2.1698	2.1704	2.1536	2.1698	2.1704	2.1537	4.3658	4.0102	4.0116
C3	2.4606	1.5083		2.4646	2.4642	1.3461	1.2076	2.3197	2.7112	2.7109	3.4125	2.7224	2.7169	3.4166	2.7220	2.7161	3.4163	3.2083	2.6130	2.6147
C4	2.5002	1.5259	2.4646		2.4988	2.8232	3.4341	4.1396	2.7482	3.4560	2.7413	1.0879	1.0906	1.0906	2.7366	3.4573	2.7483	4.6361	4.8089	4.3268
C5	2.5002	1.5260	2.4642	2.4988		2.8241	3.4326	4.1396	3.4561	2.7482	2.7413	2.7367	3.4574	2.7483	1.0880	1.0906	1.0906	4.6356	4.3256	4.8100
O6	3.6608	2.3531	1.3461	2.8232	2.8241		2.2460	1.4268	3.9618	3.9622	4.4813	2.5261	3.1898	3.8238	2.5271	3.1910	3.8244	2.0131	2.0780	2.0780
O7	2.7459	2.4239	1.2076	3.4341	3.4326	2.2460		2.5916	2.6998	2.6985	3.8270	3.8281	3.4104	4.3516	3.8268	3.4078	4.3505	3.6529	2.5749	2.5779
C8	4.7801	3.6614	2.3197	4.1396	4.1396	1.4268	2.5916		4.9192	4.9191	5.7131	3.7985	4.2883	5.1861	3.7984	4.2882	5.1861	1.0854	1.0877	1.0878
H9	1.0885	2.1627	2.7112	2.7482	3.4561	3.9618	2.6998	4.9192		1.7575	1.7702	3.7510	2.5477	3.0865	4.3017	3.7498	3.7420	5.8384	5.1587	4.8502
H10	1.0885	2.1627	2.7109	3.4560	2.7482	3.9622	2.6985	4.9191	1.7575		1.7703	4.3017	3.7499	3.7420	3.7509	2.5476	3.0865	5.8381	4.8484	5.1603
H11	1.0903	2.1464	3.4125	2.7413	2.7413	4.4813	3.8270	5.7131	1.7702	1.7703		3.7397	3.0962	2.5252	3.7397	3.0961	2.5253	6.4919	5.9316	5.9332
H12	3.4546	2.1698	2.7224	1.0879	2.7367	2.5261	3.8281	3.7985	3.7510	4.3017	3.7397		1.7674	1.7690	2.5235	3.7409	3.0913	4.0539	4.6002	4.0879
H13	2.7498	2.1704	2.7169	1.0906	3.4574	3.1898	3.4104	4.2883	2.5477	3.7499	3.0962	1.7674		1.7641	3.7408	4.3077	3.7527	4.8598	5.0204	4.1958
H14	2.7369	2.1536	3.4166	1.0906	2.7483	3.8238	4.3516	5.1861	3.0865	3.7420	2.5252	1.7690	1.7641		3.0913	3.7526	2.5468	5.6384	5.8149	5.4154
H15	3.4546	2.1698	2.7220	2.7366	1.0880	2.5271	3.8268	3.7984	4.3017	3.7509	3.7397	2.5235	3.7408	3.0913		1.7674	1.7690	4.0532	4.0870	4.6010
H16	2.7497	2.1704	2.7161	3.4573	1.0906	3.1910	3.4078	4.2882	3.7498	2.5476	3.0961	3.7409	4.3077	3.7526	1.7674		1.7641	4.8589	4.1945	5.0214
H17	2.7369	2.1537	3.4163	2.7483	1.0906	3.8244	4.3505	5.1861	3.7420	3.0865	2.5253	3.0913	3.7527	2.5468	1.7690	1.7641		5.6380	5.4142	5.8160
H18	5.6377	4.3658	3.2083	4.6361	4.6356	2.0131	3.6529	1.0854	5.8384	5.8381	6.4919	4.0539	4.8598	5.6384	4.0532	4.8589	5.6380		1.7859	1.7858
H19	4.9520	4.0102	2.6130	4.8089	4.3256	2.0780	2.5749	1.0877	5.1587	4.8484	5.9316	4.6002	5.0204	5.8149	4.0870	4.1945	5.4142	1.7859		1.7667
H20	4.9537	4.0116	2.6147	4.3268	4.8100	2.0780	2.5779	1.0878	4.8502	5.1603	5.9332	4.0879	4.1958	5.4154	4.6010	5.0214	5.8160	1.7858	1.7667

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	110.428
C1	C2	C5	110.423	C2	C1	H9	111.046
C2	C1	H10	111.047	C2	C1	H11	109.644
C2	C3	O6	110.919	C2	C3	O7	126.012
C2	C4	H12	111.116	C2	C4	H13	111.000
C2	C4	H14	109.667	C2	C5	H15	111.112
C2	C5	H16	110.997	C2	C5	H17	109.669
C3	C2	C4	108.637	C3	C2	C5	108.606
C3	O6	C8	113.526	C4	C2	C5	109.924
O6	C3	O7	123.068	O6	C8	H18	105.708
O6	C8	H19	110.742	O6	C8	H20	110.739
H9	C1	H10	107.666	H9	C1	H11	108.680
H10	C1	H11	108.683	H12	C4	H13	108.435
H12	C4	H14	108.586	H13	C4	H14	107.947
H15	C5	H16	108.439	H15	C5	H17	108.585
H16	C5	H17	107.948	H18	C8	H19	110.529
H18	C8	H20	110.521	H19	C8	H20	108.598

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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