CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVQZ

	hartrees
Energy at 0K	-386.509012
Energy at 298.15K	-386.522387
HF Energy	-386.509012
Nuclear repulsion energy	410.972419

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/cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3049	14.37
2	A	3116	3019	20.27
3	A	3112	3015	36.00
4	A	3112	3015	23.08
5	A	3109	3012	0.00
6	A	3102	3005	34.36
7	A	3087	2991	24.41
8	A	3085	2989	10.88
9	A	3048	2953	33.19
10	A	3039	2944	26.25
11	A	3029	2934	12.01
12	A	3027	2932	30.80
13	A	1781	1725	229.16
14	A	1523	1476	25.86
15	A	1505	1458	11.38
16	A	1501	1455	7.14
17	A	1500	1453	6.15
18	A	1492	1446	0.05
19	A	1489	1442	0.12
20	A	1485	1438	8.40
21	A	1480	1434	0.12
22	A	1473	1427	7.52
23	A	1435	1390	8.99
24	A	1406	1363	5.20
25	A	1401	1357	5.69
26	A	1300	1260	56.29
27	A	1250	1211	2.88
28	A	1228	1190	2.45
29	A	1212	1174	76.27
30	A	1177	1141	284.28
31	A	1176	1140	1.15
32	A	1058	1025	16.11
33	A	1053	1020	0.10
34	A	1001	969	7.70
35	A	973	943	0.00
36	A	948	918	1.92
37	A	940	911	1.16
38	A	869	841	13.12
39	A	795	770	1.94
40	A	782	757	4.77
41	A	587	569	1.96
42	A	495	480	2.51
43	A	381	369	0.96
44	A	364	352	10.00
45	A	342	331	0.22
46	A	320	310	6.63
47	A	289	280	2.42
48	A	254	246	1.38
49	A	251	244	0.06
50	A	205	198	0.32
51	A	200	194	2.13
52	A	135	131	0.67
53	A	119	115	1.52
54	A	29	28	0.88

Unscaled Zero Point Vibrational Energy (zpe) 38106.9 cm^-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 36918.0 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/cc-pVQZ

A	B	C
0.10531	0.04990	0.04399

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

Geometric Data calculated at B3LYP/cc-pVQZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.910	1.122	-0.000
C2	0.973	-0.090	-0.000
C3	-0.477	0.403	-0.000
C4	1.214	-0.943	1.261
C5	1.214	-0.944	-1.260
O6	-1.356	-0.622	-0.000
O7	-0.824	1.556	-0.000
C8	-2.744	-0.259	-0.000
H9	1.750	1.745	0.878
H10	1.750	1.744	-0.879
H11	2.946	0.783	-0.000
H12	0.568	-1.818	1.280
H13	1.036	-0.364	2.168
H14	2.251	-1.281	1.279
H15	0.568	-1.818	-1.279
H16	1.036	-0.365	-2.167
H17	2.251	-1.282	-1.279
H18	-3.292	-1.196	-0.001
H19	-2.987	0.325	-0.885
H20	-2.987	0.324	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		1.5318	2.4923	2.5172	2.5172	3.7016	2.7680	4.8541	1.0884	1.0885	1.0901	3.4757	2.7695	2.7438	3.4757	2.7696	2.7437	5.6944	5.0390	5.0396
C2	1.5318		1.5313	1.5408	1.5408	2.3886	2.4370	3.7207	2.1775	2.1775	2.1578	2.1879	2.1856	2.1651	2.1879	2.1856	2.1651	4.4057	4.0786	4.0789
C3	2.4923	1.5313		2.5018	2.5018	1.3498	1.2042	2.3618	2.7438	2.7439	3.4438	2.7677	2.7520	3.4513	2.7678	2.7521	3.4513	3.2373	2.6626	2.6630
C4	2.5172	1.5408	2.5018		2.5210	2.8805	3.4621	4.2098	2.7670	3.4762	2.7511	1.0880	1.0905	1.0905	2.7634	3.4811	2.7639	4.6860	4.8846	4.4040
C5	2.5172	1.5408	2.5018	2.5210		2.8802	3.4624	4.2097	3.4762	2.7670	2.7511	2.7635	3.4811	2.7638	1.0880	1.0905	1.0905	4.6854	4.4042	4.8847
O6	3.7016	2.3886	1.3498	2.8805	2.8802		2.2413	1.4346	4.0018	4.0017	4.5253	2.6018	3.2379	3.8831	2.6016	3.2375	3.8829	2.0194	2.0832	2.0832
O7	2.7680	2.4370	1.2042	3.4621	3.4624	2.2413		2.6420	2.7259	2.7262	3.8483	3.8673	3.4412	4.3748	3.8676	3.4417	4.3751	3.6961	2.6409	2.6417
C8	4.8541	3.7207	2.3618	4.2098	4.2097	1.4346	2.6420		4.9979	4.9979	5.7846	3.8774	4.3583	5.2561	3.8774	4.3581	5.2560	1.0852	1.0880	1.0880
H9	1.0884	2.1775	2.7438	2.7670	3.4762	4.0018	2.7259	4.9979		1.7565	1.7681	3.7749	2.5729	3.0934	4.3296	3.7728	3.7499	5.9022	5.2494	4.9451
H10	1.0885	2.1775	2.7439	3.4762	2.7670	4.0017	2.7262	4.9979	1.7565		1.7681	4.3296	3.7728	3.7500	3.7749	2.5729	3.0933	5.9019	4.9444	5.2503
H11	1.0901	2.1578	3.4438	2.7511	2.7511	4.5253	3.8483	5.7846	1.7681	1.7681		3.7498	3.1088	2.5266	3.7498	3.1088	2.5266	6.5442	6.0157	6.0162
H12	3.4757	2.1879	2.7677	1.0880	2.7635	2.6018	3.8673	3.8774	3.7749	4.3296	3.7498		1.7663	1.7663	2.5597	3.7704	3.1095	4.1137	4.6813	4.1688
H13	2.7695	2.1856	2.7520	1.0905	3.4811	3.2379	3.4412	4.3583	2.5729	3.7728	3.1088	1.7663		1.7625	3.7704	4.3350	3.7678	4.9113	5.0964	4.2778
H14	2.7438	2.1651	3.4513	1.0905	2.7638	3.8831	4.3748	5.2561	3.0934	3.7500	2.5266	1.7663	1.7625		3.1093	3.7678	2.5583	5.6889	5.8903	5.4923
H15	3.4757	2.1879	2.7678	2.7634	1.0880	2.6016	3.8676	3.8774	4.3296	3.7749	3.7498	2.5597	3.7704	3.1093		1.7662	1.7663	4.1131	4.1695	4.6811
H16	2.7696	2.1856	2.7521	3.4811	1.0905	3.2375	3.4417	4.3581	3.7728	2.5729	3.1088	3.7704	4.3350	3.7678	1.7662		1.7625	4.9103	4.2779	5.0967
H17	2.7437	2.1651	3.4513	2.7639	1.0905	3.8829	4.3751	5.2560	3.7499	3.0933	2.5266	3.1095	3.7678	2.5583	1.7663	1.7625		5.6885	5.4925	5.8903
H18	5.6944	4.4057	3.2373	4.6860	4.6854	2.0194	3.6961	1.0852	5.9022	5.9019	6.5442	4.1137	4.9113	5.6889	4.1131	4.9103	5.6885		1.7859	1.7859
H19	5.0390	4.0786	2.6626	4.8846	4.4042	2.0832	2.6409	1.0880	5.2494	4.9444	6.0157	4.6813	5.0964	5.8903	4.1695	4.2779	5.4925	1.7859		1.7705
H20	5.0396	4.0789	2.6630	4.4040	4.8847	2.0832	2.6417	1.0880	4.9451	5.2503	6.0162	4.1688	4.2778	5.4923	4.6811	5.0967	5.8903	1.7859	1.7705

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	108.911	C1	C2	C4	110.012
C1	C2	C5	110.012	C2	C1	H9	111.280
C2	C1	H10	111.280	C2	C1	H11	109.614
C2	C3	O6	111.849	C2	C3	O7	125.551
C2	C4	H12	111.506	C2	C4	H13	111.169
C2	C4	H14	109.542	C2	C5	H15	111.507
C2	C5	H16	111.169	C2	C5	H17	109.542
C3	C2	C4	109.046	C3	C2	C5	109.050
C3	O6	C8	116.005	C4	C2	C5	109.784
O6	C3	O7	122.600	O6	C8	H18	105.694
O6	C8	H19	110.588	O6	C8	H20	110.587
H9	C1	H10	107.580	H9	C1	H11	108.497
H10	C1	H11	108.496	H12	C4	H13	108.342
H12	C4	H14	108.350	H13	C4	H14	107.817
H15	C5	H16	108.341	H15	C5	H17	108.350
H16	C5	H17	107.817	H18	C8	H19	110.527
H18	C8	H20	110.525	H19	C8	H20	108.902

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVQZ Charges (e)

Number	Element	Mulliken
1	C	-0.253
2	C	0.057
3	C	0.480
4	C	-0.250
5	C	-0.250
6	O	-0.350
7	O	-0.403
8	C	-0.057
9	H	0.093
10	H	0.093
11	H	0.076
12	H	0.086
13	H	0.080
14	H	0.077
15	H	0.086
16	H	0.080
17	H	0.077
18	H	0.104
19	H	0.087
20	H	0.087

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

	x	y	z	Total
	-0.095	-1.835	0.000	1.838
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.523	1.888	0.000
y	1.888	-55.814	0.000
z	0.000	0.000	-49.576

Traceless
	x	y	z
x	8.172	1.888	0.000
y	1.888	-8.764	0.000
z	0.000	0.000	0.592

Polar
3z²-r²	1.185
x²-y²	11.290
xy	1.888
xz	0.000
yz	0.000

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

	x	y	z
x	13.461	0.164	0.000
y	0.164	11.792	0.000
z	0.000	0.000	10.734

<r²> (average value of r²) Å²

<r²>	298.259
(<r²>)^1/2	17.270

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

using model chemistry: B3LYP/cc-pVQZ

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/cc-pVQZ

States and conformations

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