CCCBDB calculation results Page

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

Energy calculated at B1B95/aug-cc-pVQZ

	hartrees
Energy at 0K	-386.310580
Energy at 298.15K	-386.324082
HF Energy	-386.310580
Nuclear repulsion energy	414.104283

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/aug-cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3182	13.47
2	A	3148	3148	38.26
3	A	3148	3148	1.12
4	A	3147	3147	32.64
5	A	3146	3146	0.12
6	A	3139	3139	26.58
7	A	3126	3126	26.45
8	A	3125	3125	10.54
9	A	3073	3073	33.56
10	A	3064	3064	25.02
11	A	3055	3055	14.34
12	A	3054	3054	29.59
13	A	1820	1820	241.82
14	A	1521	1521	34.71
15	A	1502	1502	16.78
16	A	1500	1500	1.83
17	A	1500	1500	7.25
18	A	1488	1488	0.45
19	A	1486	1486	9.19
20	A	1484	1484	0.39
21	A	1476	1476	0.00
22	A	1474	1474	10.88
23	A	1426	1426	12.30
24	A	1401	1401	5.42
25	A	1391	1391	7.08
26	A	1325	1325	101.41
27	A	1266	1266	8.62
28	A	1241	1241	1.72
29	A	1227	1227	173.98
30	A	1195	1195	137.40
31	A	1180	1180	1.04
32	A	1067	1067	11.86
33	A	1050	1050	0.27
34	A	1029	1029	4.31
35	A	965	965	0.01
36	A	956	956	3.21
37	A	953	953	1.31
38	A	888	888	12.90
39	A	810	810	1.90
40	A	789	789	4.89
41	A	589	589	2.76
42	A	496	496	2.48
43	A	366	366	1.01
44	A	361	361	12.09
45	A	338	338	0.11
46	A	317	317	4.50
47	A	292	292	1.97
48	A	262	262	1.35
49	A	257	257	0.01
50	A	216	216	0.65
51	A	204	204	2.19
52	A	162	162	0.00
53	A	126	126	2.07
54	A	41	41	0.93

Unscaled Zero Point Vibrational Energy (zpe) 38421.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 38421.3 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/aug-cc-pVQZ

A	B	C
0.10675	0.05089	0.04478

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

Geometric Data calculated at B1B95/aug-cc-pVQZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.888	1.121	-0.004
C2	-0.967	-0.087	-0.000
C3	0.472	0.395	-0.001
C4	-1.204	-0.940	-1.246
C5	-1.204	-0.932	1.251
O6	1.339	-0.626	-0.001
O7	0.825	1.542	-0.001
C8	2.712	-0.256	0.000
H9	-1.721	1.738	-0.882
H10	-1.721	1.743	0.871
H11	-2.925	0.790	-0.003
H12	-0.551	-1.808	-1.259
H13	-1.033	-0.366	-2.155
H14	-2.237	-1.285	-1.257
H15	-0.551	-1.800	1.269
H16	-1.034	-0.353	2.156
H17	-2.236	-1.278	1.264
H18	3.272	-1.183	0.002
H19	2.948	0.333	0.882
H20	2.950	0.330	-0.883

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		1.5192	2.4695	2.5020	2.5020	3.6701	2.7453	4.8021	1.0865	1.0865	1.0881	3.4558	2.7518	2.7351	3.4557	2.7511	2.7357	5.6512	4.9793	4.9805
C2	1.5192		1.5179	1.5286	1.5287	2.3686	2.4217	3.6832	2.1626	2.1626	2.1452	2.1723	2.1739	2.1510	2.1723	2.1739	2.1511	4.3784	4.0351	4.0368
C3	2.4695	1.5179		2.4789	2.4780	1.3398	1.1999	2.3328	2.7183	2.7177	3.4198	2.7359	2.7360	3.4263	2.7345	2.7351	3.4257	3.2140	2.6291	2.6310
C4	2.5020	1.5286	2.4789		2.4976	2.8496	3.4393	4.1666	2.7515	3.4568	2.7386	1.0863	1.0883	1.0885	2.7377	3.4572	2.7351	4.6533	4.8364	4.3589
C5	2.5020	1.5287	2.4780	2.4976		2.8517	3.4362	4.1669	3.4569	2.7514	2.7387	2.7372	3.4573	2.7356	1.0863	1.0883	1.0885	4.6539	4.3566	4.8381
O6	3.6701	2.3686	1.3398	2.8496	2.8517		2.2284	1.4219	3.9661	3.9671	4.4932	2.5603	3.2148	3.8473	2.5619	3.2188	3.8485	2.0112	2.0704	2.0703
O7	2.7453	2.4217	1.1999	3.4393	3.4362	2.2284		2.6069	2.7009	2.6980	3.8240	3.8342	3.4253	4.3522	3.8306	3.4202	4.3500	3.6629	2.5978	2.6010
C8	4.8021	3.6832	2.3328	4.1666	4.1669	1.4219	2.6069		4.9402	4.9403	5.7332	3.8270	4.3221	5.2088	3.8264	4.3235	5.2088	1.0832	1.0863	1.0863
H9	1.0865	2.1626	2.7183	2.7515	3.4569	3.9661	2.7009	4.9402		1.7535	1.7667	3.7529	2.5536	3.0892	4.3029	3.7520	3.7375	5.8517	5.1848	4.8781
H10	1.0865	2.1626	2.7177	3.4568	2.7514	3.9671	2.6980	4.9403	1.7535		1.7668	4.3029	3.7525	3.7370	3.7525	2.5528	3.0900	5.8519	4.8770	5.1855
H11	1.0881	2.1452	3.4198	2.7386	2.7387	4.4932	3.8240	5.7332	1.7667	1.7668		3.7365	3.0902	2.5205	3.7368	3.0894	2.5212	6.5033	5.9565	5.9580
H12	3.4558	2.1723	2.7359	1.0863	2.7372	2.5603	3.8342	3.8270	3.7529	4.3029	3.7365		1.7647	1.7646	2.5279	3.7434	3.0794	4.0741	4.6274	4.1196
H13	2.7518	2.1739	2.7360	1.0883	3.4573	3.2148	3.4253	4.3221	2.5536	3.7525	3.0902	1.7647		1.7603	3.7435	4.3115	3.7376	4.8836	5.0554	4.2381
H14	2.7351	2.1510	3.4263	1.0885	2.7356	3.8473	4.3522	5.2088	3.0892	3.7370	2.5205	1.7646	1.7603		3.0810	3.7376	2.5214	5.6516	5.8373	5.4448
H15	3.4557	2.1723	2.7345	2.7377	1.0863	2.5619	3.8306	3.8264	4.3029	3.7525	3.7368	2.5279	3.7435	3.0810		1.7648	1.7646	4.0740	4.1160	4.6286
H16	2.7511	2.1739	2.7351	3.4572	1.0883	3.2188	3.4202	4.3235	3.7520	2.5528	3.0894	3.7434	4.3115	3.7376	1.7648		1.7603	4.8856	4.2368	5.0573
H17	2.7357	2.1511	3.4257	2.7351	1.0885	3.8485	4.3500	5.2088	3.7375	3.0900	2.5212	3.0794	3.7376	2.5214	1.7646	1.7603		5.6517	5.4424	5.8389
H18	5.6512	4.3784	3.2140	4.6533	4.6539	2.0112	3.6629	1.0832	5.8517	5.8519	6.5033	4.0741	4.8836	5.6516	4.0740	4.8856	5.6517		1.7828	1.7827
H19	4.9793	4.0351	2.6291	4.8364	4.3566	2.0704	2.5978	1.0863	5.1848	4.8770	5.9565	4.6274	5.0554	5.8373	4.1160	4.2368	5.4424	1.7828		1.7652
H20	4.9805	4.0368	2.6310	4.3589	4.8381	2.0703	2.6010	1.0863	4.8781	5.1855	5.9580	4.1196	4.2381	5.4448	4.6286	5.0573	5.8389	1.7827	1.7652

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	108.797	C1	C2	C4	110.349
C1	C2	C5	110.343	C2	C1	H9	111.099
C2	C1	H10	111.099	C2	C1	H11	109.617
C2	C3	O6	111.815	C2	C3	O7	125.607
C2	C4	H12	111.222	C2	C4	H13	111.229
C2	C4	H14	109.403	C2	C5	H15	111.212
C2	C5	H16	111.225	C2	C5	H17	109.405
C3	C2	C4	108.911	C3	C2	C5	108.851
C3	O6	C8	115.249	C4	C2	C5	109.554
O6	C3	O7	122.579	O6	C8	H18	106.016
O6	C8	H19	110.557	O6	C8	H20	110.553
H9	C1	H10	107.599	H9	C1	H11	108.671
H10	C1	H11	108.677	H12	C4	H13	108.490
H12	C4	H14	108.468	H13	C4	H14	107.931
H15	C5	H16	108.499	H15	C5	H17	108.469
H16	C5	H17	107.935	H18	C8	H19	110.520
H18	C8	H20	110.513	H19	C8	H20	108.677

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVQZ Charges (e)

Number	Element	Mulliken
1	C	-0.973
2	C	0.717
3	C	1.271
4	C	-0.977
5	C	-0.977
6	O	-0.636
7	O	-0.851
8	C	-0.942
9	H	0.240
10	H	0.239
11	H	0.261
12	H	0.263
13	H	0.255
14	H	0.248
15	H	0.263
16	H	0.255
17	H	0.248
18	H	0.425
19	H	0.336
20	H	0.336

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

	x	y	z	Total
	0.040	-1.836	0.002	1.837
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.133	-1.901	0.001
y	-1.901	-55.164	0.001
z	0.001	0.001	-48.994

Traceless
	x	y	z
x	7.946	-1.901	0.001
y	-1.901	-8.600	0.001
z	0.001	0.001	0.654

Polar
3z²-r²	1.308
x²-y²	11.030
xy	-1.901
xz	0.001
yz	0.001

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

	x	y	z
x	13.434	-0.135	-0.000
y	-0.135	11.854	-0.000
z	-0.000	-0.000	10.769

<r²> (average value of r²) Å²

<r²>	293.295
(<r²>)^1/2	17.126

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

using model chemistry: B1B95/aug-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: B1B95/aug-cc-pVQZ

States and conformations

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