CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-72.975762
Energy at 298.15K	-72.988910
HF Energy	-72.975762
Nuclear repulsion energy	224.307457

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 B3LYP/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3198	3097	30.47
2	A	3163	3063	43.35
3	A	3146	3047	69.63
4	A	3144	3044	42.77
5	A	3138	3039	8.73
6	A	3133	3034	84.43
7	A	3118	3020	34.62
8	A	3114	3016	19.89
9	A	3063	2966	44.80
10	A	3043	2947	39.91
11	A	3035	2939	19.90
12	A	3033	2937	49.65
13	A	1647	1595	180.46
14	A	1532	1484	28.93
15	A	1514	1466	14.62
16	A	1510	1463	11.46
17	A	1506	1459	0.35
18	A	1502	1454	0.41
19	A	1499	1452	8.32
20	A	1490	1443	0.04
21	A	1487	1440	10.84
22	A	1463	1416	10.82
23	A	1443	1398	8.80
24	A	1419	1375	8.65
25	A	1414	1369	10.08
26	A	1302	1261	26.66
27	A	1261	1221	12.89
28	A	1238	1199	5.60
29	A	1183	1145	46.34
30	A	1151	1114	319.11
31	A	1148	1112	0.89
32	A	1058	1025	15.82
33	A	1056	1023	0.19
34	A	981	950	0.03
35	A	965	935	5.59
36	A	951	921	6.08
37	A	948	918	2.66
38	A	847	820	10.87
39	A	759	735	4.86
40	A	734	711	4.50
41	A	570	552	3.08
42	A	481	466	3.24
43	A	371	359	0.95
44	A	347	336	8.78
45	A	332	321	0.21
46	A	307	297	11.27
47	A	277	268	4.24
48	A	258	249	0.08
49	A	246	238	2.98
50	A	207	200	0.22
51	A	189	183	3.37
52	A	129	125	4.23
53	A	104	101	1.28
54	A	39	38	0.68

Unscaled Zero Point Vibrational Energy (zpe) 38096.0 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 36892.1 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 B3LYP/CEP-31G

A	B	C
0.10103	0.04793	0.04210

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.959	1.130	-0.002
C2	-0.999	-0.095	-0.000
C3	0.461	0.414	-0.001
C4	-1.229	-0.968	-1.279
C5	-1.229	-0.963	1.282
O6	1.383	-0.637	-0.000
O7	0.833	1.612	-0.000
C8	2.818	-0.263	0.000
H9	-1.799	1.760	-0.893
H10	-1.799	1.763	0.886
H11	-3.005	0.777	-0.001
H12	-0.549	-1.833	-1.295
H13	-1.067	-0.377	-2.198
H14	-2.270	-1.335	-1.287
H15	-0.548	-1.829	1.301
H16	-1.067	-0.369	2.199
H17	-2.270	-1.330	1.292
H18	3.356	-1.219	0.004
H19	3.052	0.331	0.896
H20	3.055	0.324	-0.900

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		1.5560	2.5237	2.5619	2.5619	3.7804	2.8330	4.9755	1.1019	1.1019	1.1039	3.5275	2.8086	2.7976	3.5275	2.8085	2.7976	5.8107	5.1532	5.1565
C2	1.5560		1.5463	1.5651	1.5652	2.4433	2.5037	3.8204	2.2079	2.2078	2.1865	2.2144	2.2168	2.1932	2.2145	2.2168	2.1933	4.4978	4.1711	4.1734
C3	2.5237	1.5463		2.5295	2.5290	1.3979	1.2542	2.4518	2.7778	2.7773	3.4846	2.7832	2.7910	3.4890	2.7828	2.7902	3.4887	3.3235	2.7432	2.7464
C4	2.5619	1.5651	2.5295		2.5604	2.9269	3.5410	4.3017	2.8127	3.5306	2.7977	1.1010	1.1041	1.1041	2.8038	3.5320	2.7967	4.7675	4.9744	4.4899
C5	2.5619	1.5652	2.5290	2.5604		2.9279	3.5390	4.3016	3.5307	2.8127	2.7976	2.8038	3.5320	2.7967	1.1010	1.1041	1.1041	4.7660	4.4888	4.9762
O6	3.7804	2.4433	1.3979	2.9269	2.9279		2.3148	1.4821	4.0825	4.0828	4.6098	2.6156	3.3016	3.9357	2.6168	3.3031	3.9364	2.0567	2.1274	2.1273
O7	2.8330	2.5037	1.2542	3.5410	3.5390	2.3148		2.7304	2.7834	2.7814	3.9274	3.9312	3.5208	4.4686	3.9294	3.5173	4.4670	3.7919	2.7147	2.7208
C8	4.9755	3.8204	2.4518	4.3017	4.3016	1.4821	2.7304		5.1191	5.1189	5.9143	3.9338	4.4650	5.3562	3.9337	4.4648	5.3561	1.0968	1.1007	1.1007
H9	1.1019	2.2079	2.7778	2.8127	3.5307	4.0825	2.7834	5.1191		1.7787	1.7924	3.8254	2.6087	3.1550	4.3878	3.8242	3.8132	6.0210	5.3646	5.0617
H10	1.1019	2.2078	2.7773	3.5306	2.8127	4.0828	2.7814	5.1189	1.7787		1.7924	4.3878	3.8242	3.8132	3.8254	2.6085	3.1550	6.0200	5.0581	5.3682
H11	1.1039	2.1865	3.4846	2.7977	2.7976	4.6098	3.9274	5.9143	1.7924	1.7924		3.8102	3.1478	2.5793	3.8102	3.1476	2.5792	6.6661	6.1391	6.1421
H12	3.5275	2.2144	2.7832	1.1010	2.8038	2.6156	3.9312	3.9338	3.8254	4.3878	3.8102		1.7895	1.7919	2.5969	3.8235	3.1476	4.1608	4.7386	4.2183
H13	2.8086	2.2168	2.7910	1.1041	3.5320	3.3016	3.5208	4.4650	2.6087	3.8242	3.1478	1.7895		1.7868	3.8235	4.3963	3.8118	5.0122	5.2005	4.3779
H14	2.7976	2.1932	3.4890	1.1041	2.7967	3.9357	4.4686	5.3562	3.1550	3.8132	2.5793	1.7919	1.7868		3.1476	3.8117	2.5787	5.7733	5.9891	5.5905
H15	3.5275	2.2145	2.7828	2.8038	1.1010	2.6168	3.9294	3.9337	4.3878	3.8254	3.8102	2.5969	3.8235	3.1476		1.7896	1.7919	4.1591	4.2182	4.7395
H16	2.8085	2.2168	2.7902	3.5320	1.1041	3.3031	3.5173	4.4648	3.8242	2.6085	3.1476	3.8235	4.3963	3.8117	1.7896		1.7868	5.0097	4.3766	5.2028
H17	2.7976	2.1933	3.4887	2.7967	1.1041	3.9364	4.4670	5.3561	3.8132	3.1550	2.5792	3.1476	3.8118	2.5787	1.7919	1.7868		5.7720	5.5893	5.9908
H18	5.8107	4.4978	3.3235	4.7675	4.7660	2.0567	3.7919	1.0968	6.0210	6.0200	6.6661	4.1608	5.0122	5.7733	4.1591	5.0097	5.7720		1.8140	1.8138
H19	5.1532	4.1711	2.7432	4.9744	4.4888	2.1274	2.7147	1.1007	5.3646	5.0581	6.1391	4.7386	5.2005	5.9891	4.2182	4.3766	5.5893	1.8140		1.7964
H20	5.1565	4.1734	2.7464	4.4899	4.9762	2.1273	2.7208	1.1007	5.0617	5.3682	6.1421	4.2183	4.3779	5.5905	4.7395	5.2028	5.9908	1.8138	1.7964

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	108.874	C1	C2	C4	110.334
C1	C2	C5	110.326	C2	C1	H9	111.182
C2	C1	H10	111.181	C2	C1	H11	109.397
C2	C3	O6	112.070	C2	C3	O7	126.449
C2	C4	H12	111.120	C2	C4	H13	111.121
C2	C4	H14	109.288	C2	C5	H15	111.118
C2	C5	H16	111.119	C2	C5	H17	109.288
C3	C2	C4	108.773	C3	C2	C5	108.738
C3	O6	C8	116.686	C4	C2	C5	109.754
O6	C3	O7	121.480	O6	C8	H18	104.804
O6	C8	H19	110.037	O6	C8	H20	110.026
H9	C1	H10	107.623	H9	C1	H11	108.689
H10	C1	H11	108.694	H12	C4	H13	108.493
H12	C4	H14	108.705	H13	C4	H14	108.031
H15	C5	H16	108.498	H15	C5	H17	108.702
H16	C5	H17	108.033	H18	C8	H19	111.269
H18	C8	H20	111.257	H19	C8	H20	109.373

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.489
2	C	0.357
3	C	-0.306
4	C	-0.513
5	C	-0.513
6	O	-0.184
7	O	-0.093
8	C	-0.332
9	H	0.166
10	H	0.166
11	H	0.147
12	H	0.184
13	H	0.158
14	H	0.157
15	H	0.184
16	H	0.158
17	H	0.157
18	H	0.212
19	H	0.193
20	H	0.193

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

	x	y	z	Total
	0.141	-1.928	0.002	1.933
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.432	-1.868	0.002
y	-1.868	-56.394	0.000
z	0.002	0.000	-48.660

Traceless
	x	y	z
x	11.094	-1.868	0.002
y	-1.868	-11.348	0.000
z	0.002	0.000	0.254

Polar
3z²-r²	0.507
x²-y²	14.962
xy	-1.868
xz	0.002
yz	0.000

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

	x	y	z
x	11.483	-0.218	-0.001
y	-0.218	10.202	0.000
z	-0.001	0.000	8.907

<r²> (average value of r²) Å²

<r²>	252.052
(<r²>)^1/2	15.876

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

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G

States and conformations

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