CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-311G**

	hartrees
Energy at 0K	-386.289604
Energy at 298.15K	-386.302978
HF Energy	-386.289604
Nuclear repulsion energy	411.660409

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 B3PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3051	15.39
2	A	3132	3016	35.45
3	A	3132	3016	39.84
4	A	3132	3016	5.41
5	A	3129	3013	0.00
6	A	3122	3007	32.54
7	A	3107	2992	26.78
8	A	3105	2991	11.83
9	A	3055	2942	32.28
10	A	3046	2934	24.99
11	A	3037	2925	13.00
12	A	3035	2923	30.62
13	A	1816	1749	224.89
14	A	1518	1462	33.52
15	A	1498	1443	15.46
16	A	1494	1439	3.77
17	A	1493	1438	8.34
18	A	1484	1430	0.17
19	A	1479	1425	0.28
20	A	1476	1422	9.55
21	A	1470	1416	0.08
22	A	1466	1412	11.00
23	A	1423	1370	13.01
24	A	1395	1344	7.57
25	A	1388	1337	8.61
26	A	1311	1263	80.20
27	A	1256	1210	7.11
28	A	1232	1187	2.35
29	A	1213	1168	150.05
30	A	1185	1141	186.30
31	A	1172	1129	0.57
32	A	1057	1018	10.80
33	A	1045	1007	0.41
34	A	1016	979	4.72
35	A	963	927	0.05
36	A	950	915	3.08
37	A	946	911	1.65
38	A	881	849	14.01
39	A	804	774	1.58
40	A	784	755	5.00
41	A	590	568	2.11
42	A	495	477	2.84
43	A	377	363	1.00
44	A	362	348	11.13
45	A	339	326	0.39
46	A	319	307	7.00
47	A	287	277	2.72
48	A	262	253	0.07
49	A	253	244	1.57
50	A	209	201	0.15
51	A	199	192	1.75
52	A	131	126	1.90
53	A	108	104	0.56
54	A	35	33	0.66

Unscaled Zero Point Vibrational Energy (zpe) 38189.2 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 36780.1 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 B3PW91/6-311G**

A	B	C
0.10540	0.05028	0.04426

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

Geometric Data calculated at B3PW91/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.904	1.123	-0.001
C2	0.972	-0.090	-0.000
C3	-0.474	0.402	-0.000
C4	1.208	-0.942	1.258
C5	1.208	-0.943	-1.257
O6	-1.347	-0.625	-0.000
O7	-0.826	1.554	-0.000
C8	-2.729	-0.258	-0.000
H9	1.739	1.747	0.880
H10	1.739	1.746	-0.882
H11	2.945	0.789	-0.001
H12	0.547	-1.810	1.279
H13	1.039	-0.358	2.169
H14	2.244	-1.295	1.275
H15	0.547	-1.812	-1.277
H16	1.039	-0.361	-2.168
H17	2.244	-1.297	-1.273
H18	-3.283	-1.195	-0.002
H19	-2.971	0.332	-0.887
H20	-2.971	0.329	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		1.5289	2.4844	2.5162	2.5162	3.6908	2.7636	4.8340	1.0921	1.0921	1.0940	3.4758	2.7653	2.7546	3.4758	2.7654	2.7546	5.6808	5.0169	5.0186
C2	1.5289		1.5273	1.5380	1.5380	2.3801	2.4362	3.7049	2.1765	2.1765	2.1602	2.1858	2.1862	2.1668	2.1858	2.1862	2.1668	4.3961	4.0630	4.0638
C3	2.4844	1.5273		2.4938	2.4940	1.3484	1.2047	2.3497	2.7352	2.7353	3.4412	2.7520	2.7515	3.4483	2.7522	2.7518	3.4484	3.2312	2.6504	2.6518
C4	2.5162	1.5380	2.4938		2.5158	2.8657	3.4571	4.1896	2.7672	3.4770	2.7566	1.0917	1.0942	1.0943	2.7611	3.4797	2.7582	4.6713	4.8667	4.3838
C5	2.5162	1.5380	2.4940	2.5158		2.8654	3.4577	4.1895	3.4770	2.7672	2.7567	2.7611	3.4796	2.7582	1.0917	1.0942	1.0943	4.6700	4.3844	4.8672
O6	3.6908	2.3801	1.3484	2.8657	2.8654		2.2410	1.4301	3.9910	3.9909	4.5195	2.5743	3.2354	3.8686	2.5740	3.2348	3.8684	2.0179	2.0828	2.0828
O7	2.7636	2.4362	1.2047	3.4571	3.4577	2.2410		2.6277	2.7186	2.7192	3.8483	3.8524	3.4410	4.3780	3.8530	3.4419	4.3784	3.6870	2.6231	2.6258
C8	4.8340	3.7049	2.3497	4.1896	4.1895	1.4301	2.6277		4.9758	4.9758	5.7703	3.8443	4.3488	5.2372	3.8442	4.3486	5.2372	1.0885	1.0919	1.0919
H9	1.0921	2.1765	2.7352	2.7672	3.4770	3.9910	2.7186	4.9758		1.7617	1.7746	3.7733	2.5662	3.1094	4.3292	3.7718	3.7625	5.8868	5.2256	4.9194
H10	1.0921	2.1765	2.7353	3.4770	2.7672	3.9909	2.7192	4.9758	1.7617		1.7746	4.3292	3.7717	3.7626	3.7734	2.5663	3.1093	5.8861	4.9176	5.2281
H11	1.0940	2.1602	3.4412	2.7566	2.7567	4.5195	3.8483	5.7703	1.7746	1.7746		3.7613	3.1073	2.5421	3.7613	3.1075	2.5421	6.5367	5.9995	6.0009
H12	3.4758	2.1858	2.7520	1.0917	2.7611	2.5743	3.8524	3.8443	3.7733	4.3292	3.7613		1.7723	1.7732	2.5566	3.7721	3.1078	4.0850	4.6531	4.1357
H13	2.7653	2.1862	2.7515	1.0942	3.4796	3.2354	3.4410	4.3488	2.5662	3.7717	3.1073	1.7723		1.7685	3.7720	4.3369	3.7653	4.9082	5.0882	4.2654
H14	2.7546	2.1668	3.4483	1.0943	2.7582	3.8686	4.3780	5.2372	3.1094	3.7626	2.5421	1.7732	1.7685		3.1077	3.7653	2.5479	5.6729	5.8742	5.4755
H15	3.4758	2.1858	2.7522	2.7611	1.0917	2.5740	3.8530	3.8442	4.3292	3.7734	3.7613	2.5566	3.7720	3.1077		1.7722	1.7732	4.0835	4.1374	4.6529
H16	2.7654	2.1862	2.7518	3.4797	1.0942	3.2348	3.4419	4.3486	3.7718	2.5663	3.1075	3.7721	4.3369	3.7653	1.7722		1.7685	4.9059	4.2658	5.0895
H17	2.7546	2.1668	3.4484	2.7582	1.0943	3.8684	4.3784	5.2372	3.7625	3.1093	2.5421	3.1078	3.7653	2.5479	1.7732	1.7685		5.6719	5.4761	5.8746
H18	5.6808	4.3961	3.2312	4.6713	4.6700	2.0179	3.6870	1.0885	5.8868	5.8861	6.5367	4.0850	4.9082	5.6729	4.0835	4.9059	5.6719		1.7919	1.7918
H19	5.0169	4.0630	2.6504	4.8667	4.3844	2.0828	2.6231	1.0919	5.2256	4.9176	5.9995	4.6531	5.0882	5.8742	4.1374	4.2658	5.4761	1.7919		1.7757
H20	5.0186	4.0638	2.6518	4.3838	4.8672	2.0828	2.6258	1.0919	4.9194	5.2281	6.0009	4.1357	4.2654	5.4755	4.6529	5.0895	5.8746	1.7918	1.7757

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	108.758	C1	C2	C4	110.253
C1	C2	C5	110.255	C2	C1	H9	111.187
C2	C1	H10	111.187	C2	C1	H11	109.784
C2	C3	O6	111.571	C2	C3	O7	125.776
C2	C4	H12	111.313	C2	C4	H13	111.193
C2	C4	H14	109.652	C2	C5	H15	111.314
C2	C5	H16	111.194	C2	C5	H17	109.651
C3	C2	C4	108.890	C3	C2	C5	108.902
C3	O6	C8	115.457	C4	C2	C5	109.748
O6	C3	O7	122.653	O6	C8	H18	105.690
O6	C8	H19	110.639	O6	C8	H20	110.637
H9	C1	H10	107.520	H9	C1	H11	108.536
H10	C1	H11	108.534	H12	C4	H13	108.340
H12	C4	H14	108.419	H13	C4	H14	107.816
H15	C5	H16	108.339	H15	C5	H17	108.419
H16	C5	H17	107.815	H18	C8	H19	110.531
H18	C8	H20	110.524	H19	C8	H20	108.807

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.253
2	C	-0.388
3	C	0.478
4	C	-0.279
5	C	-0.279
6	O	-0.328
7	O	-0.352
8	C	-0.154
9	H	0.131
10	H	0.131
11	H	0.117
12	H	0.140
13	H	0.127
14	H	0.125
15	H	0.140
16	H	0.127
17	H	0.125
18	H	0.128
19	H	0.134
20	H	0.134

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

	x	y	z	Total
	-0.210	-1.738	0.000	1.751
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.473	1.750	0.001
y	1.750	-54.937	0.000
z	0.001	0.000	-48.871

Traceless
	x	y	z
x	8.431	1.750	0.001
y	1.750	-8.765	0.000
z	0.001	0.000	0.333

Polar
3z²-r²	0.667
x²-y²	11.464
xy	1.750
xz	0.001
yz	0.000

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

	x	y	z
x	12.222	0.161	-0.000
y	0.161	10.780	0.000
z	-0.000	0.000	9.748

<r²> (average value of r²) Å²

<r²>	296.251
(<r²>)^1/2	17.212

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

using model chemistry: B3PW91/6-311G**

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: B3PW91/6-311G**

States and conformations

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