CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-386.186401
Energy at 298.15K	-386.199770
HF Energy	-386.186401
Nuclear repulsion energy	411.088368

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3191	3053	16.56
2	A	3160	3023	22.38
3	A	3157	3020	20.39
4	A	3156	3019	35.01
5	A	3153	3016	0.36
6	A	3145	3009	32.04
7	A	3131	2995	25.22
8	A	3129	2994	12.11
9	A	3079	2946	32.90
10	A	3068	2935	24.15
11	A	3059	2926	12.98
12	A	3057	2924	29.88
13	A	1834	1755	199.89
14	A	1547	1480	27.85
15	A	1528	1462	10.85
16	A	1524	1458	6.64
17	A	1521	1455	6.90
18	A	1514	1449	0.18
19	A	1509	1443	0.12
20	A	1508	1443	7.04
21	A	1502	1437	0.02
22	A	1488	1424	7.72
23	A	1451	1388	11.12
24	A	1423	1362	5.52
25	A	1417	1355	6.00
26	A	1331	1273	92.78
27	A	1271	1216	6.86
28	A	1247	1193	2.20
29	A	1229	1175	191.38
30	A	1200	1148	127.58
31	A	1184	1133	0.66
32	A	1072	1026	10.61
33	A	1059	1013	0.37
34	A	1032	987	4.04
35	A	976	934	0.05
36	A	961	919	3.03
37	A	955	914	1.74
38	A	887	849	13.38
39	A	805	771	1.78
40	A	779	746	5.08
41	A	591	566	2.27
42	A	497	476	2.67
43	A	378	362	0.93
44	A	362	346	11.12
45	A	340	325	0.46
46	A	320	306	7.21
47	A	289	276	2.45
48	A	264	253	0.06
49	A	256	245	1.81
50	A	212	203	0.27
51	A	199	190	1.73
52	A	133	127	1.45
53	A	118	113	0.86
54	A	36	34	0.65

Unscaled Zero Point Vibrational Energy (zpe) 38615.7 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 36943.6 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 B3PW91/6-31G*

A	B	C
0.10506	0.05020	0.04416

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.900	1.128	-0.001
C2	0.972	-0.089	-0.000
C3	-0.476	0.399	-0.000
C4	1.213	-0.941	1.259
C5	1.213	-0.943	-1.258
O6	-1.349	-0.632	-0.000
O7	-0.832	1.556	-0.000
C8	-2.728	-0.259	-0.000
H9	1.734	1.753	0.882
H10	1.734	1.753	-0.883
H11	2.946	0.798	-0.000
H12	0.556	-1.816	1.281
H13	1.041	-0.359	2.172
H14	2.252	-1.290	1.276
H15	0.556	-1.817	-1.279
H16	1.041	-0.361	-2.171
H17	2.252	-1.292	-1.275
H18	-3.287	-1.196	-0.001
H19	-2.969	0.332	-0.888
H20	-2.970	0.330	0.889

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		1.5306	2.4859	2.5184	2.5184	3.6954	2.7662	4.8322	1.0942	1.0942	1.0960	3.4809	2.7689	2.7571	3.4809	2.7690	2.7571	5.6843	5.0135	5.0147
C2	1.5306		1.5286	1.5394	1.5394	2.3840	2.4423	3.7047	2.1798	2.1799	2.1634	2.1901	2.1893	2.1700	2.1901	2.1893	2.1700	4.4009	4.0622	4.0627
C3	2.4859	1.5286		2.4972	2.4973	1.3508	1.2110	2.3465	2.7378	2.7379	3.4449	2.7592	2.7554	3.4535	2.7594	2.7556	3.4536	3.2320	2.6474	2.6483
C4	2.5184	1.5394	2.4972		2.5174	2.8715	3.4654	4.1936	2.7705	3.4813	2.7593	1.0939	1.0963	1.0964	2.7646	3.4835	2.7608	4.6801	4.8706	4.3871
C5	2.5184	1.5394	2.4973	2.5174		2.8712	3.4659	4.1935	3.4813	2.7705	2.7593	2.7646	3.4835	2.7608	1.0939	1.0963	1.0964	4.6792	4.3876	4.8709
O6	3.6954	2.3840	1.3508	2.8715	2.8712		2.2484	1.4289	3.9963	3.9961	4.5263	2.5832	3.2408	3.8769	2.5829	3.2403	3.8767	2.0185	2.0837	2.0837
O7	2.7662	2.4423	1.2110	3.4654	3.4659	2.2484		2.6252	2.7206	2.7211	3.8533	3.8655	3.4487	4.3872	3.8660	3.4496	4.3876	3.6880	2.6182	2.6200
C8	4.8322	3.7047	2.3465	4.1936	4.1935	1.4289	2.6252		4.9738	4.9738	5.7716	3.8539	4.3514	5.2439	3.8539	4.3512	5.2438	1.0908	1.0936	1.0936
H9	1.0942	2.1798	2.7378	2.7705	3.4813	3.9963	2.7206	4.9738		1.7652	1.7774	3.7797	2.5699	3.1127	4.3366	3.7776	3.7670	5.8896	5.2223	4.9142
H10	1.0942	2.1799	2.7379	3.4813	2.7705	3.9961	2.7211	4.9738	1.7652		1.7774	4.3366	3.7776	3.7670	3.7797	2.5700	3.1127	5.8891	4.9129	5.2240
H11	1.0960	2.1634	3.4449	2.7593	2.7593	4.5263	3.8533	5.7716	1.7774	1.7774		3.7662	3.1117	2.5437	3.7662	3.1118	2.5437	6.5438	5.9991	6.0001
H12	3.4809	2.1901	2.7592	1.0939	2.7646	2.5832	3.8655	3.8539	3.7797	4.3366	3.7662		1.7752	1.7757	2.5607	3.7778	3.1118	4.0985	4.6632	4.1457
H13	2.7689	2.1893	2.7554	1.0963	3.4835	3.2408	3.4487	4.3514	2.5699	3.7776	3.1117	1.7752		1.7715	3.7778	4.3429	3.7700	4.9147	5.0913	4.2665
H14	2.7571	2.1700	3.4535	1.0964	2.7608	3.8769	4.3872	5.2439	3.1127	3.7670	2.5437	1.7757	1.7715		3.1117	3.7700	2.5502	5.6853	5.8802	5.4811
H15	3.4809	2.1901	2.7594	2.7646	1.0939	2.5829	3.8660	3.8539	4.3366	3.7797	3.7662	2.5607	3.7778	3.1117		1.7752	1.7757	4.0975	4.1469	4.6630
H16	2.7690	2.1893	2.7556	3.4835	1.0963	3.2403	3.4496	4.3512	3.7776	2.5700	3.1118	3.7778	4.3429	3.7700	1.7752		1.7715	4.9131	4.2668	5.0921
H17	2.7571	2.1700	3.4536	2.7608	1.0964	3.8767	4.3876	5.2438	3.7670	3.1127	2.5437	3.1118	3.7700	2.5502	1.7757	1.7715		5.6846	5.4815	5.8804
H18	5.6843	4.4009	3.2320	4.6801	4.6792	2.0185	3.6880	1.0908	5.8896	5.8891	6.5438	4.0985	4.9147	5.6853	4.0975	4.9131	5.6846		1.7949	1.7949
H19	5.0135	4.0622	2.6474	4.8706	4.3876	2.0837	2.6182	1.0936	5.2223	4.9129	5.9991	4.6632	5.0913	5.8802	4.1469	4.2668	5.4815	1.7949		1.7778
H20	5.0147	4.0627	2.6483	4.3871	4.8709	2.0837	2.6200	1.0936	4.9142	5.2240	6.0001	4.1457	4.2665	5.4811	4.6630	5.0921	5.8804	1.7949	1.7778

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	108.702	C1	C2	C4	110.231
C1	C2	C5	110.232	C2	C1	H9	111.211
C2	C1	H10	111.212	C2	C1	H11	109.800
C2	C3	O6	111.629	C2	C3	O7	125.733
C2	C4	H12	111.420	C2	C4	H13	111.216
C2	C4	H14	109.680	C2	C5	H15	111.421
C2	C5	H16	111.217	C2	C5	H17	109.680
C3	C2	C4	108.967	C3	C2	C5	108.977
C3	O6	C8	115.137	C4	C2	C5	109.699
O6	C3	O7	122.638	O6	C8	H18	105.689
O6	C8	H19	110.693	O6	C8	H20	110.691
H9	C1	H10	107.530	H9	C1	H11	108.496
H10	C1	H11	108.495	H12	C4	H13	108.296
H12	C4	H14	108.330	H13	C4	H14	107.782
H15	C5	H16	108.295	H15	C5	H17	108.330
H16	C5	H17	107.781	H18	C8	H19	110.509
H18	C8	H20	110.505	H19	C8	H20	108.743

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.493
2	C	-0.062
3	C	0.657
4	C	-0.508
5	C	-0.508
6	O	-0.459
7	O	-0.488
8	C	-0.282
9	H	0.180
10	H	0.180
11	H	0.159
12	H	0.186
13	H	0.174
14	H	0.170
15	H	0.186
16	H	0.174
17	H	0.170
18	H	0.184
19	H	0.190
20	H	0.190

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.161	-1.744	0.000	1.751
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.971	1.743	0.001
y	1.743	-54.168	0.000
z	0.001	0.000	-48.215

Traceless
	x	y	z
x	8.220	1.743	0.001
y	1.743	-8.575	0.000
z	0.001	0.000	0.355

Polar
3z²-r²	0.709
x²-y²	11.197
xy	1.743
xz	0.001
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.444	0.156	-0.000
y	0.156	10.021	0.000
z	-0.000	0.000	8.917

<r²> (average value of r²) Å²

<r²>	296.446
(<r²>)^1/2	17.218

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

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

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