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	-386.273874
Energy at 298.15K	-386.287299
HF Energy	-386.273874
Nuclear repulsion energy	411.730915

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	3174	3056	19.11
2	A	3139	3022	26.30
3	A	3135	3018	42.02
4	A	3134	3017	26.75
5	A	3131	3014	0.09
6	A	3123	3006	39.56
7	A	3108	2992	29.36
8	A	3106	2990	13.57
9	A	3062	2948	35.51
10	A	3050	2937	27.88
11	A	3040	2927	13.90
12	A	3038	2925	34.30
13	A	1817	1749	225.31
14	A	1537	1479	34.07
15	A	1517	1460	16.12
16	A	1512	1456	9.24
17	A	1512	1456	4.62
18	A	1502	1446	0.21
19	A	1497	1441	9.57
20	A	1497	1441	0.14
21	A	1488	1432	0.03
22	A	1480	1425	9.40
23	A	1439	1385	12.72
24	A	1410	1358	8.10
25	A	1403	1351	9.04
26	A	1317	1267	77.94
27	A	1263	1216	5.74
28	A	1239	1193	2.13
29	A	1223	1177	117.33
30	A	1191	1147	225.67
31	A	1184	1140	0.57
32	A	1065	1025	11.29
33	A	1054	1014	0.41
34	A	1022	984	5.12
35	A	971	934	0.04
36	A	957	921	2.96
37	A	951	916	1.66
38	A	885	852	13.80
39	A	807	777	1.71
40	A	786	756	5.03
41	A	592	570	2.08
42	A	497	478	2.83
43	A	379	365	0.99
44	A	363	349	10.79
45	A	340	328	0.40
46	A	321	309	7.23
47	A	291	280	2.26
48	A	268	258	0.07
49	A	259	249	2.01
50	A	214	206	0.25
51	A	199	192	1.77
52	A	134	129	1.30
53	A	119	114	1.10
54	A	35	34	0.68

Unscaled Zero Point Vibrational Energy (zpe) 38385.9 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 36954.1 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
0.10547	0.05029	0.04427

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	1.902	1.122	-0.001
C2	0.971	-0.089	-0.000
C3	-0.475	0.402	-0.000
C4	1.209	-0.941	1.257
C5	1.209	-0.942	-1.256
O6	-1.348	-0.626	-0.000
O7	-0.827	1.554	-0.000
C8	-2.728	-0.258	-0.000
H9	1.741	1.748	0.879
H10	1.741	1.748	-0.881
H11	2.945	0.791	-0.000
H12	0.551	-1.812	1.281
H13	1.040	-0.360	2.169
H14	2.244	-1.294	1.275
H15	0.551	-1.813	-1.280
H16	1.040	-0.362	-2.169
H17	2.244	-1.295	-1.274
H18	-3.282	-1.195	-0.001
H19	-2.970	0.330	-0.887
H20	-2.971	0.328	0.888

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		1.5280	2.4839	2.5137	2.5137	3.6903	2.7633	4.8319	1.0921	1.0921	1.0941	3.4751	2.7656	2.7536	3.4751	2.7657	2.7536	5.6783	5.0156	5.0167
C2	1.5280		1.5270	1.5370	1.5370	2.3801	2.4357	3.7030	2.1779	2.1779	2.1615	2.1874	2.1873	2.1679	2.1874	2.1873	2.1679	4.3940	4.0614	4.0619
C3	2.4839	1.5270		2.4937	2.4938	1.3483	1.2046	2.3481	2.7379	2.7380	3.4421	2.7557	2.7537	3.4493	2.7559	2.7539	3.4494	3.2293	2.6493	2.6501
C4	2.5137	1.5370	2.4937		2.5135	2.8665	3.4568	4.1888	2.7675	3.4761	2.7560	1.0916	1.0943	1.0944	2.7619	3.4788	2.7580	4.6701	4.8658	4.3833
C5	2.5137	1.5370	2.4938	2.5135		2.8662	3.4572	4.1888	3.4761	2.7675	2.7560	2.7619	3.4788	2.7579	1.0916	1.0943	1.0944	4.6693	4.3837	4.8661
O6	3.6903	2.3801	1.3483	2.8665	2.8662		2.2409	1.4283	3.9938	3.9936	4.5207	2.5795	3.2372	3.8702	2.5792	3.2368	3.8701	2.0158	2.0811	2.0811
O7	2.7633	2.4357	1.2046	3.4568	3.4572	2.2409		2.6266	2.7212	2.7216	3.8485	3.8559	3.4434	4.3786	3.8563	3.4442	4.3789	3.6856	2.6228	2.6244
C8	4.8319	3.7030	2.3481	4.1888	4.1888	1.4283	2.6266		4.9772	4.9772	5.7695	3.8480	4.3494	5.2371	3.8480	4.3493	5.2370	1.0883	1.0914	1.0914
H9	1.0921	2.1779	2.7379	2.7675	3.4761	3.9938	2.7212	4.9772		1.7603	1.7724	3.7753	2.5694	3.1093	4.3313	3.7735	3.7624	5.8878	5.2276	4.9210
H10	1.0921	2.1779	2.7380	3.4761	2.7675	3.9936	2.7216	4.9772	1.7603		1.7724	4.3313	3.7734	3.7624	3.7753	2.5695	3.1093	5.8873	4.9199	5.2292
H11	1.0941	2.1615	3.4421	2.7560	2.7560	4.5207	3.8485	5.7695	1.7724	1.7724		3.7614	3.1083	2.5427	3.7614	3.1083	2.5426	6.5357	5.9992	6.0000
H12	3.4751	2.1874	2.7557	1.0916	2.7619	2.5795	3.8559	3.8480	3.7753	4.3313	3.7614		1.7705	1.7709	2.5608	3.7742	3.1089	4.0879	4.6567	4.1392
H13	2.7656	2.1873	2.7537	1.0943	3.4788	3.2372	3.4434	4.3494	2.5694	3.7734	3.1083	1.7705		1.7667	3.7742	4.3383	3.7659	4.9077	5.0893	4.2664
H14	2.7536	2.1679	3.4493	1.0944	2.7579	3.8702	4.3786	5.2371	3.1093	3.7624	2.5427	1.7709	1.7667		3.1088	3.7660	2.5496	5.6723	5.8741	5.4752
H15	3.4751	2.1874	2.7559	2.7619	1.0916	2.5792	3.8563	3.8480	4.3313	3.7753	3.7614	2.5608	3.7742	3.1088		1.7705	1.7709	4.0869	4.1403	4.6565
H16	2.7657	2.1873	2.7539	3.4788	1.0943	3.2368	3.4442	4.3493	3.7735	2.5695	3.1083	3.7742	4.3383	3.7660	1.7705		1.7667	4.9062	4.2667	5.0901
H17	2.7536	2.1679	3.4494	2.7580	1.0944	3.8701	4.3789	5.2370	3.7624	3.1093	2.5426	3.1089	3.7659	2.5496	1.7709	1.7667		5.6716	5.4756	5.8743
H18	5.6783	4.3940	3.2293	4.6701	4.6693	2.0158	3.6856	1.0883	5.8878	5.8873	6.5357	4.0879	4.9077	5.6723	4.0869	4.9062	5.6716		1.7911	1.7910
H19	5.0156	4.0614	2.6493	4.8658	4.3837	2.0811	2.6228	1.0914	5.2276	4.9199	5.9992	4.6567	5.0893	5.8741	4.1403	4.2667	5.4756	1.7911		1.7753
H20	5.0167	4.0619	2.6501	4.3833	4.8661	2.0811	2.6244	1.0914	4.9210	5.2292	6.0000	4.1392	4.2664	5.4752	4.6565	5.0901	5.8743	1.7910	1.7753

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	108.794	C1	C2	C4	110.196
C1	C2	C5	110.197	C2	C1	H9	111.365
C2	C1	H10	111.365	C2	C1	H11	109.938
C2	C3	O6	111.589	C2	C3	O7	125.759
C2	C4	H12	111.515	C2	C4	H13	111.343
C2	C4	H14	109.805	C2	C5	H15	111.516
C2	C5	H16	111.344	C2	C5	H17	109.805
C3	C2	C4	108.952	C3	C2	C5	108.962
C3	O6	C8	115.452	C4	C2	C5	109.709
O6	C3	O7	122.652	O6	C8	H18	105.653
O6	C8	H19	110.657	O6	C8	H20	110.655
H9	C1	H10	107.393	H9	C1	H11	108.332
H10	C1	H11	108.331	H12	C4	H13	108.184
H12	C4	H14	108.213	H13	C4	H14	107.646
H15	C5	H16	108.183	H15	C5	H17	108.214
H16	C5	H17	107.645	H18	C8	H19	110.510
H18	C8	H20	110.506	H19	C8	H20	108.844

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.610
2	C	-0.261
3	C	0.510
4	C	-0.627
5	C	-0.627
6	O	-0.312
7	O	-0.351
8	C	-0.481
9	H	0.232
10	H	0.232
11	H	0.217
12	H	0.240
13	H	0.228
14	H	0.225
15	H	0.240
16	H	0.228
17	H	0.225
18	H	0.227
19	H	0.233
20	H	0.233

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

	x	y	z	Total
	-0.212	-1.744	0.000	1.757
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.587	1.756	0.001
y	1.756	-55.057	0.000
z	0.001	0.000	-48.972

Traceless
	x	y	z
x	8.428	1.756	0.001
y	1.756	-8.777	0.000
z	0.001	0.000	0.350

Polar
3z²-r²	0.700
x²-y²	11.470
xy	1.756
xz	0.001
yz	0.000

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

	x	y	z
x	12.017	0.158	-0.000
y	0.158	10.638	0.000
z	-0.000	0.000	9.592

<r²> (average value of r²) Å²

<r²>	296.291
(<r²>)^1/2	17.213

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)