CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G**

	hartrees
Energy at 0K	-386.157166
Energy at 298.15K	-386.170708
HF Energy	-386.157166
Nuclear repulsion energy	413.018110

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 B1B95/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3207	3062	15.28
2	A	3175	3031	22.11
3	A	3174	3031	32.32
4	A	3173	3030	0.14
5	A	3172	3028	17.83
6	A	3166	3023	25.36
7	A	3153	3010	27.28
8	A	3152	3009	11.14
9	A	3088	2949	31.19
10	A	3081	2942	22.76
11	A	3073	2934	13.21
12	A	3072	2933	27.84
13	A	1858	1774	203.61
14	A	1534	1464	32.84
15	A	1516	1448	11.59
16	A	1512	1444	5.88
17	A	1511	1443	5.04
18	A	1501	1433	0.17
19	A	1498	1430	7.25
20	A	1495	1427	0.31
21	A	1489	1422	0.02
22	A	1484	1417	9.76
23	A	1437	1372	13.08
24	A	1412	1349	5.76
25	A	1403	1340	6.19
26	A	1343	1282	121.60
27	A	1276	1218	10.13
28	A	1249	1192	1.69
29	A	1236	1180	204.28
30	A	1202	1148	82.02
31	A	1184	1131	0.76
32	A	1075	1026	10.97
33	A	1055	1007	0.50
34	A	1038	991	2.69
35	A	969	926	0.08
36	A	961	917	3.19
37	A	957	914	1.57
38	A	895	855	12.93
39	A	812	775	1.69
40	A	783	748	5.15
41	A	591	565	3.00
42	A	499	476	2.74
43	A	369	352	1.16
44	A	365	348	13.93
45	A	342	326	0.33
46	A	320	306	4.91
47	A	299	286	2.37
48	A	270	257	0.01
49	A	260	248	1.42
50	A	223	213	0.68
51	A	207	198	1.77
52	A	163	156	0.05
53	A	127	122	2.20
54	A	48	46	0.68

Unscaled Zero Point Vibrational Energy (zpe) 38724.1 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 36973.8 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 B1B95/6-31G**

A	B	C
0.10588	0.05080	0.04462

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

Geometric Data calculated at B1B95/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.889	1.128	-0.002
C2	-0.971	-0.087	-0.000
C3	0.472	0.396	-0.000
C4	-1.205	-0.942	-1.250
C5	-1.205	-0.937	1.254
O6	1.339	-0.633	-0.000
O7	0.830	1.549	-0.000
C8	2.712	-0.256	0.000
H9	-1.716	1.748	-0.883
H10	-1.716	1.751	0.876
H11	-2.932	0.805	-0.002
H12	-0.540	-1.807	-1.265
H13	-1.039	-0.364	-2.162
H14	-2.238	-1.299	-1.262
H15	-0.540	-1.801	1.272
H16	-1.040	-0.356	2.163
H17	-2.238	-1.295	1.267
H18	3.277	-1.185	0.002
H19	2.947	0.338	0.884
H20	2.948	0.334	-0.886

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		1.5235	2.4718	2.5124	2.5124	3.6772	2.7516	4.8047	1.0905	1.0905	1.0921	3.4677	2.7595	2.7570	3.4677	2.7592	2.7572	5.6605	4.9798	4.9814
C2	1.5235		1.5206	1.5328	1.5329	2.3728	2.4325	3.6861	2.1684	2.1684	2.1550	2.1773	2.1809	2.1606	2.1773	2.1810	2.1607	4.3872	4.0382	4.0398
C3	2.4718	1.5206		2.4825	2.4820	1.3455	1.2074	2.3330	2.7192	2.7187	3.4283	2.7334	2.7446	3.4357	2.7327	2.7439	3.4353	3.2201	2.6292	2.6312
C4	2.5124	1.5328	2.4825		2.5039	2.8509	3.4508	4.1684	2.7625	3.4692	2.7557	1.0904	1.0923	1.0925	2.7458	3.4675	2.7434	4.6604	4.8406	4.3604
C5	2.5124	1.5329	2.4820	2.5039		2.8524	3.4488	4.1687	3.4693	2.7624	2.7556	2.7457	3.4675	2.7436	1.0904	1.0923	1.0925	4.6604	4.3592	4.8422
O6	3.6772	2.3728	1.3455	2.8509	2.8524		2.2403	1.4241	3.9724	3.9730	4.5064	2.5505	3.2247	3.8503	2.5519	3.2272	3.8513	2.0155	2.0765	2.0764
O7	2.7516	2.4325	1.2074	3.4508	3.4488	2.2403		2.6071	2.7024	2.7005	3.8351	3.8383	3.4389	4.3717	3.8362	3.4354	4.3702	3.6686	2.5939	2.5975
C8	4.8047	3.6861	2.3330	4.1684	4.1687	1.4241	2.6071		4.9398	4.9399	5.7428	3.8184	4.3308	5.2132	3.8184	4.3316	5.2134	1.0872	1.0904	1.0905
H9	1.0905	2.1684	2.7192	2.7625	3.4693	3.9724	2.7024	4.9398		1.7590	1.7732	3.7630	2.5602	3.1142	4.3152	3.7632	3.7615	5.8581	5.1822	4.8742
H10	1.0905	2.1684	2.7187	3.4692	2.7624	3.9730	2.7005	4.9399	1.7590		1.7733	4.3151	3.7634	3.7613	3.7628	2.5598	3.1145	5.8580	4.8726	5.1838
H11	1.0921	2.1550	3.4283	2.7557	2.7556	4.5064	3.8351	5.7428	1.7732	1.7733		3.7595	3.1013	2.5491	3.7596	3.1009	2.5493	6.5204	5.9638	5.9654
H12	3.4677	2.1773	2.7334	1.0904	2.7457	2.5505	3.8383	3.8184	3.7630	4.3151	3.7595		1.7705	1.7714	2.5361	3.7556	3.0904	4.0702	4.6233	4.1106
H13	2.7595	2.1809	2.7446	1.0923	3.4675	3.2247	3.4389	4.3308	2.5602	3.7634	3.1013	1.7705		1.7663	3.7556	4.3254	3.7497	4.8979	5.0655	4.2446
H14	2.7570	2.1606	3.4357	1.0925	2.7436	3.8503	4.3717	5.2132	3.1142	3.7613	2.5491	1.7714	1.7663		3.0910	3.7497	2.5293	5.6592	5.8450	5.4501
H15	3.4677	2.1773	2.7327	2.7458	1.0904	2.5519	3.8362	3.8184	4.3152	3.7628	3.7596	2.5361	3.7556	3.0910		1.7705	1.7714	4.0699	4.1092	4.6244
H16	2.7592	2.1810	2.7439	3.4675	1.0923	3.2272	3.4354	4.3316	3.7632	2.5598	3.1009	3.7556	4.3254	3.7497	1.7705		1.7664	4.8982	4.2438	5.0674
H17	2.7572	2.1607	3.4353	2.7434	1.0925	3.8513	4.3702	5.2134	3.7615	3.1145	2.5493	3.0904	3.7497	2.5293	1.7714	1.7664		5.6590	5.4488	5.8465
H18	5.6605	4.3872	3.2201	4.6604	4.6604	2.0155	3.6686	1.0872	5.8581	5.8580	6.5204	4.0702	4.8979	5.6592	4.0699	4.8982	5.6590		1.7899	1.7898
H19	4.9798	4.0382	2.6292	4.8406	4.3592	2.0765	2.5939	1.0904	5.1822	4.8726	5.9638	4.6233	5.0655	5.8450	4.1092	4.2438	5.4488	1.7899		1.7698
H20	4.9814	4.0398	2.6312	4.3604	4.8422	2.0764	2.5975	1.0905	4.8742	5.1838	5.9654	4.1106	4.2446	5.4501	4.6244	5.0674	5.8465	1.7898	1.7698

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	108.585	C1	C2	C4	110.578
C1	C2	C5	110.573	C2	C1	H9	111.020
C2	C1	H10	111.019	C2	C1	H11	109.856
C2	C3	O6	111.618	C2	C3	O7	125.777
C2	C4	H12	111.076	C2	C4	H13	111.252
C2	C4	H14	109.630	C2	C5	H15	111.072
C2	C5	H16	111.248	C2	C5	H17	109.632
C3	C2	C4	108.786	C3	C2	C5	108.749
C3	O6	C8	114.758	C4	C2	C5	109.523
O6	C3	O7	122.605	O6	C8	H18	105.977
O6	C8	H19	110.639	O6	C8	H20	110.634
H9	C1	H10	107.516	H9	C1	H11	108.671
H10	C1	H11	108.677	H12	C4	H13	108.413
H12	C4	H14	108.480	H13	C4	H14	107.891
H15	C5	H16	108.418	H15	C5	H17	108.481
H16	C5	H17	107.893	H18	C8	H19	110.557
H18	C8	H20	110.548	H19	C8	H20	108.488

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.326
2	C	-0.133
3	C	0.656
4	C	-0.343
5	C	-0.343
6	O	-0.478
7	O	-0.485
8	C	-0.127
9	H	0.133
10	H	0.133
11	H	0.111
12	H	0.138
13	H	0.127
14	H	0.124
15	H	0.138
16	H	0.127
17	H	0.124
18	H	0.136
19	H	0.145
20	H	0.145

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

	x	y	z	Total
	0.148	-1.720	0.002	1.726
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.021	-1.724	0.001
y	-1.724	-54.122	0.000
z	0.001	0.000	-48.195

Traceless
	x	y	z
x	8.138	-1.724	0.001
y	-1.724	-8.514	0.000
z	0.001	0.000	0.376

Polar
3z²-r²	0.752
x²-y²	11.101
xy	-1.724
xz	0.001
yz	0.000

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

	x	y	z
x	11.462	-0.150	-0.000
y	-0.150	10.065	-0.000
z	-0.000	-0.000	8.988

<r²> (average value of r²) Å²

<r²>	293.642
(<r²>)^1/2	17.136

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

using model chemistry: B1B95/6-31G**

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: B1B95/6-31G**

States and conformations

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