CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-386.330144
Energy at 298.15K	-386.343535
HF Energy	-386.330144
Nuclear repulsion energy	409.823066

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3045	18.20
2	A	3146	3014	23.19
3	A	3141	3009	38.99
4	A	3138	3006	23.71
5	A	3137	3005	1.28
6	A	3127	2996	39.29
7	A	3113	2982	23.96
8	A	3111	2981	12.67
9	A	3073	2944	32.92
10	A	3060	2931	24.87
11	A	3050	2922	11.43
12	A	3048	2920	30.56
13	A	1815	1739	196.44
14	A	1551	1486	21.35
15	A	1533	1469	9.14
16	A	1530	1465	5.37
17	A	1525	1461	6.88
18	A	1521	1457	0.10
19	A	1515	1452	0.06
20	A	1513	1449	5.79
21	A	1508	1445	0.05
22	A	1492	1429	4.26
23	A	1458	1397	8.72
24	A	1430	1370	3.42
25	A	1423	1363	3.45
26	A	1321	1266	70.97
27	A	1265	1212	3.48
28	A	1243	1191	2.30
29	A	1223	1172	122.78
30	A	1195	1145	228.44
31	A	1185	1135	0.91
32	A	1070	1025	13.67
33	A	1062	1017	0.24
34	A	1017	975	6.67
35	A	981	940	0.02
36	A	956	916	2.19
37	A	949	909	1.50
38	A	877	840	12.56
39	A	797	764	1.76
40	A	773	741	5.00
41	A	588	563	2.34
42	A	496	475	2.71
43	A	381	365	1.01
44	A	364	349	11.01
45	A	341	326	0.32
46	A	321	307	7.22
47	A	288	276	2.67
48	A	267	256	0.04
49	A	253	243	1.62
50	A	212	203	0.28
51	A	200	192	1.66
52	A	140	135	0.33
53	A	126	120	1.87
54	A	39	37	0.69

Unscaled Zero Point Vibrational Energy (zpe) 38531.8 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 36913.5 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 B3LYPultrafine/6-31G*

A	B	C
0.10442	0.04982	0.04384

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.910	1.130	-0.005
C2	-0.976	-0.090	-0.000
C3	0.476	0.402	-0.001
C4	-1.215	-0.951	-1.261
C5	-1.216	-0.942	1.267
O6	1.355	-0.631	-0.001
O7	0.831	1.562	-0.001
C8	2.742	-0.259	0.000
H9	-1.745	1.752	-0.889
H10	-1.745	1.758	0.876
H11	-2.954	0.798	-0.004
H12	-0.558	-1.825	-1.277
H13	-1.041	-0.372	-2.175
H14	-2.255	-1.300	-1.278
H15	-0.558	-1.815	1.290
H16	-1.043	-0.356	2.177
H17	-2.255	-1.291	1.286
H18	3.297	-1.198	0.004
H19	2.982	0.333	0.887
H20	2.984	0.327	-0.890

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		1.5365	2.4947	2.5278	2.5278	3.7091	2.7748	4.8546	1.0942	1.0942	1.0960	3.4895	2.7785	2.7647	3.4895	2.7784	2.7650	5.7032	5.0359	5.0379
C2	1.5365		1.5333	1.5452	1.5453	2.3923	2.4481	3.7212	2.1853	2.1853	2.1688	2.1941	2.1941	2.1753	2.1942	2.1942	2.1754	4.4136	4.0779	4.0801
C3	2.4947	1.5333		2.5063	2.5055	1.3560	1.2125	2.3600	2.7467	2.7460	3.4535	2.7674	2.7624	3.4623	2.7664	2.7611	3.4617	3.2428	2.6592	2.6620
C4	2.5278	1.5452	2.5063		2.5271	2.8803	3.4772	4.2104	2.7795	3.4907	2.7681	1.0936	1.0963	1.0963	2.7717	3.4927	2.7711	4.6923	4.8867	4.4055
C5	2.5278	1.5453	2.5055	2.5271		2.8830	3.4736	4.2112	3.4908	2.7795	2.7681	2.7717	3.4928	2.7711	1.0936	1.0963	1.0963	4.6930	4.4036	4.8893
O6	3.7091	2.3923	1.3560	2.8803	2.8830		2.2542	1.4358	4.0092	4.0104	4.5397	2.5908	3.2459	3.8867	2.5936	3.2502	3.8886	2.0231	2.0891	2.0891
O7	2.7748	2.4481	1.2125	3.4772	3.4736	2.2542		2.6396	2.7314	2.7279	3.8618	3.8764	3.4604	4.3981	3.8729	3.4540	4.3953	3.7009	2.6317	2.6367
C8	4.8546	3.7212	2.3600	4.2104	4.2112	1.4358	2.6396		4.9964	4.9967	5.7933	3.8688	4.3653	5.2611	3.8694	4.3667	5.2616	1.0906	1.0934	1.0935
H9	1.0942	2.1853	2.7467	2.7795	3.4908	4.0092	2.7314	4.9964		1.7649	1.7773	3.7885	2.5806	3.1188	4.3454	3.7868	3.7753	5.9090	5.2452	4.9389
H10	1.0942	2.1853	2.7460	3.4907	2.7795	4.0104	2.7279	4.9967	1.7649		1.7773	4.3454	3.7868	3.7751	3.7884	2.5804	3.1192	5.9092	4.9371	5.2470
H11	1.0960	2.1688	3.4535	2.7681	2.7681	4.5397	3.8618	5.7933	1.7773	1.7773		3.7740	3.1213	2.5522	3.7740	3.1211	2.5525	6.5619	6.0208	6.0228
H12	3.4895	2.1941	2.7674	1.0936	2.7717	2.5908	3.8764	3.8688	3.7885	4.3454	3.7740		1.7749	1.7761	2.5667	3.7843	3.1197	4.1095	4.6764	4.1624
H13	2.7785	2.1941	2.7624	1.0963	3.4928	3.2459	3.4604	4.3653	2.5806	3.7868	3.1213	1.7749		1.7716	3.7842	4.3518	3.7807	4.9241	5.1051	4.2830
H14	2.7647	2.1753	3.4623	1.0963	2.7711	3.8867	4.3981	5.2611	3.1188	3.7751	2.5522	1.7761	1.7716		3.1200	3.7806	2.5632	5.6980	5.8970	5.4994
H15	3.4895	2.1942	2.7664	2.7717	1.0936	2.5936	3.8729	3.8694	4.3454	3.7884	3.7740	2.5667	3.7842	3.1200		1.7750	1.7761	4.1101	4.1601	4.6787
H16	2.7784	2.1942	2.7611	3.4927	1.0963	3.2502	3.4540	4.3667	3.7868	2.5804	3.1211	3.7843	4.3518	3.7806	1.7750		1.7716	4.9255	4.2817	5.1078
H17	2.7650	2.1754	3.4617	2.7711	1.0963	3.8886	4.3953	5.2616	3.7753	3.1192	2.5525	3.1197	3.7807	2.5632	1.7761	1.7716		5.6985	5.4974	5.8995
H18	5.7032	4.4136	3.2428	4.6923	4.6930	2.0231	3.7009	1.0906	5.9090	5.9092	6.5619	4.1095	4.9241	5.6980	4.1101	4.9255	5.6985		1.7955	1.7954
H19	5.0359	4.0779	2.6592	4.8867	4.4036	2.0891	2.6317	1.0934	5.2452	4.9371	6.0208	4.6764	5.1051	5.8970	4.1601	4.2817	5.4974	1.7955		1.7779
H20	5.0379	4.0801	2.6620	4.4055	4.8893	2.0891	2.6367	1.0935	4.9389	5.2470	6.0228	4.1624	4.2830	5.4994	4.6787	5.1078	5.8995	1.7954	1.7779

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	108.713	C1	C2	C4	110.222
C1	C2	C5	110.216	C2	C1	H9	111.229
C2	C1	H10	111.230	C2	C1	H11	109.812
C2	C3	O6	111.641	C2	C3	O7	125.741
C2	C4	H12	111.352	C2	C4	H13	111.185
C2	C4	H14	109.708	C2	C5	H15	111.344
C2	C5	H16	111.182	C2	C5	H17	109.711
C3	C2	C4	109.007	C3	C2	C5	108.945
C3	O6	C8	115.383	C4	C2	C5	109.706
O6	C3	O7	122.619	O6	C8	H18	105.593
O6	C8	H19	110.648	O6	C8	H20	110.642
H9	C1	H10	107.508	H9	C1	H11	108.477
H10	C1	H11	108.486	H12	C4	H13	108.287
H12	C4	H14	108.396	H13	C4	H14	107.801
H15	C5	H16	108.294	H15	C5	H17	108.395
H16	C5	H17	107.804	H18	C8	H19	110.593
H18	C8	H20	110.580	H19	C8	H20	108.772

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.432
2	C	-0.002
3	C	0.638
4	C	-0.450
5	C	-0.450
6	O	-0.460
7	O	-0.486
8	C	-0.217
9	H	0.155
10	H	0.155
11	H	0.135
12	H	0.162
13	H	0.149
14	H	0.146
15	H	0.162
16	H	0.149
17	H	0.146
18	H	0.162
19	H	0.169
20	H	0.169

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

	x	y	z	Total
	0.177	-1.731	0.003	1.741
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.364	-1.725	0.000
y	-1.725	-54.551	0.000
z	0.000	0.000	-48.550

Traceless
	x	y	z
x	8.187	-1.725	0.000
y	-1.725	-8.594	0.000
z	0.000	0.000	0.407

Polar
3z²-r²	0.815
x²-y²	11.187
xy	-1.725
xz	0.000
yz	0.000

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

	x	y	z
x	11.478	-0.162	-0.000
y	-0.162	10.014	-0.001
z	-0.000	-0.001	8.898

<r²> (average value of r²) Å²

<r²>	298.520
(<r²>)^1/2	17.278

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

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/6-31G*

States and conformations

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