CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-383.988814
Energy at 298.15K	-384.002848
HF Energy	-383.988814
Nuclear repulsion energy	412.857276

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 HF/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3309	3013	24.48
2	A	3292	2998	28.60
3	A	3266	2974	56.43
4	A	3264	2972	37.34
5	A	3259	2967	0.33
6	A	3249	2958	66.80
7	A	3234	2945	26.36
8	A	3232	2943	13.08
9	A	3208	2922	48.19
10	A	3182	2897	30.31
11	A	3171	2887	11.53
12	A	3169	2886	43.07
13	A	1949	1774	313.89
14	A	1627	1481	34.11
15	A	1607	1463	7.55
16	A	1603	1460	6.18
17	A	1598	1456	8.14
18	A	1592	1449	0.00
19	A	1589	1447	3.28
20	A	1589	1447	7.80
21	A	1586	1444	8.38
22	A	1581	1440	0.05
23	A	1545	1407	9.61
24	A	1519	1383	4.01
25	A	1510	1375	4.21
26	A	1445	1316	171.37
27	A	1359	1238	4.33
28	A	1339	1219	1.06
29	A	1328	1210	181.74
30	A	1294	1178	184.18
31	A	1273	1159	2.86
32	A	1146	1043	17.35
33	A	1134	1033	0.40
34	A	1094	997	12.75
35	A	1039	946	0.00
36	A	1018	927	2.27
37	A	1014	923	1.47
38	A	948	864	10.03
39	A	858	781	9.75
40	A	855	779	2.12
41	A	633	577	6.11
42	A	533	485	3.44
43	A	410	374	1.39
44	A	393	357	12.99
45	A	366	334	0.32
46	A	346	315	7.11
47	A	315	287	2.25
48	A	282	257	0.01
49	A	278	253	2.64
50	A	216	197	0.70
51	A	214	195	2.55
52	A	182	166	0.00
53	A	129	117	2.41
54	A	37	34	1.35

Unscaled Zero Point Vibrational Energy (zpe) 40602.5 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 36972.7 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 HF/aug-cc-pVDZ

A	B	C
0.10617	0.05028	0.04444

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.906	1.119	-0.001
C2	-0.968	-0.092	-0.000
C3	0.478	0.398	-0.000
C4	-1.205	-0.943	-1.261
C5	-1.205	-0.942	1.261
O6	1.353	-0.603	-0.000
O7	0.814	1.540	-0.000
C8	2.729	-0.255	-0.000
H9	-1.749	1.741	-0.879
H10	-1.749	1.742	0.878
H11	-2.942	0.778	-0.000
H12	-0.570	-1.826	-1.272
H13	-1.010	-0.368	-2.166
H14	-2.245	-1.269	-1.290
H15	-0.570	-1.825	1.273
H16	-1.010	-0.366	2.166
H17	-2.245	-1.268	1.291
H18	3.271	-1.195	-0.000
H19	2.976	0.324	0.886
H20	2.976	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		1.5322	2.4912	2.5168	2.5168	3.6861	2.7528	4.8348	1.0882	1.0882	1.0904	3.4753	2.7758	2.7352	3.4753	2.7758	2.7352	5.6706	5.0256	5.0254
C2	1.5322		1.5269	1.5395	1.5395	2.3766	2.4167	3.7009	2.1781	2.1781	2.1569	2.1869	2.1841	2.1633	2.1869	2.1841	2.1633	4.3799	4.0639	4.0639
C3	2.4912	1.5269		2.4941	2.4940	1.3289	1.1908	2.3438	2.7454	2.7453	3.4410	2.7676	2.7370	3.4435	2.7674	2.7369	3.4434	3.2148	2.6516	2.6515
C4	2.5168	1.5395	2.4941		2.5217	2.8720	3.4401	4.1883	2.7657	3.4757	2.7509	1.0876	1.0909	1.0901	2.7569	3.4808	2.7743	4.6567	4.8678	4.3852
C5	2.5168	1.5395	2.4940	2.5217		2.8723	3.4397	4.1884	3.4757	2.7657	2.7509	2.7569	3.4808	2.7744	1.0876	1.0909	1.0901	4.6570	4.3849	4.8679
O6	3.6861	2.3766	1.3289	2.8720	2.8723		2.2094	1.4195	3.9859	3.9861	4.5112	2.6095	3.2139	3.8799	2.6098	3.2144	3.8801	2.0071	2.0683	2.0683
O7	2.7528	2.4167	1.1908	3.4401	3.4397	2.2094		2.6247	2.7170	2.7166	3.8326	3.8552	3.4144	4.3490	3.8547	3.4137	4.3487	3.6761	2.6341	2.6340
C8	4.8348	3.7009	2.3438	4.1883	4.1884	1.4195	2.6247		4.9809	4.9810	5.7643	3.8687	4.3225	5.2379	3.8688	4.3227	5.2380	1.0848	1.0865	1.0865
H9	1.0882	2.1781	2.7454	2.7657	3.4757	3.9859	2.7170	4.9809		1.7573	1.7676	3.7776	2.5788	3.0785	4.3292	3.7767	3.7434	5.8812	5.2393	4.9329
H10	1.0882	2.1781	2.7453	3.4757	2.7657	3.9861	2.7166	4.9810	1.7573		1.7676	4.3292	3.7767	3.7433	3.7776	2.5787	3.0785	5.8814	4.9332	5.2389
H11	1.0904	2.1569	3.4410	2.7509	2.7509	4.5112	3.8326	5.7643	1.7676	1.7676		3.7449	3.1203	2.5176	3.7450	3.1203	2.5176	6.5182	6.0012	6.0011
H12	3.4753	2.1869	2.7676	1.0876	2.7569	2.6095	3.8552	3.8687	3.7776	4.3292	3.7449		1.7666	1.7658	2.5448	3.7612	3.1123	4.0942	4.6742	4.1645
H13	2.7758	2.1841	2.7370	1.0909	3.4808	3.2139	3.4144	4.3225	2.5788	3.7767	3.1203	1.7666		1.7625	3.7612	4.3327	3.7801	4.8680	5.0675	4.2432
H14	2.7352	2.1633	3.4435	1.0901	2.7744	3.8799	4.3490	5.2379	3.0785	3.7433	2.5176	1.7658	1.7625		3.1123	3.7801	2.5810	5.6651	5.8764	5.4738
H15	3.4753	2.1869	2.7674	2.7569	1.0876	2.6098	3.8547	3.8688	4.3292	3.7776	3.7450	2.5448	3.7612	3.1123		1.7666	1.7658	4.0946	4.1640	4.6744
H16	2.7758	2.1841	2.7369	3.4808	1.0909	3.2144	3.4137	4.3227	3.7767	2.5787	3.1203	3.7612	4.3327	3.7801	1.7666		1.7625	4.8687	4.2431	5.0675
H17	2.7352	2.1633	3.4434	2.7743	1.0901	3.8801	4.3487	5.2380	3.7434	3.0785	2.5176	3.1123	3.7801	2.5810	1.7658	1.7625		5.6654	5.4735	5.8766
H18	5.6706	4.3799	3.2148	4.6567	4.6570	2.0071	3.6761	1.0848	5.8812	5.8814	6.5182	4.0942	4.8680	5.6651	4.0946	4.8687	5.6654		1.7825	1.7825
H19	5.0256	4.0639	2.6516	4.8678	4.3849	2.0683	2.6341	1.0865	5.2393	4.9332	6.0012	4.6742	5.0675	5.8764	4.1640	4.2431	5.4735	1.7825		1.7716
H20	5.0254	4.0639	2.6515	4.3852	4.8679	2.0683	2.6340	1.0865	4.9329	5.2389	6.0011	4.1645	4.2432	5.4738	4.6744	5.0675	5.8766	1.7825	1.7716

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	109.046	C1	C2	C4	110.044
C1	C2	C5	110.043	C2	C1	H9	111.318
C2	C1	H10	111.318	C2	C1	H11	109.511
C2	C3	O6	112.460	C2	C3	O7	125.104
C2	C4	H12	111.544	C2	C4	H13	111.119
C2	C4	H14	109.520	C2	C5	H15	111.544
C2	C5	H16	111.119	C2	C5	H17	109.520
C3	C2	C4	108.854	C3	C2	C5	108.847
C3	O6	C8	116.987	C4	C2	C5	109.976
O6	C3	O7	122.436	O6	C8	H18	105.766
O6	C8	H19	110.543	O6	C8	H20	110.543
H9	C1	H10	107.684	H9	C1	H11	108.457
H10	C1	H11	108.458	H12	C4	H13	108.365
H12	C4	H14	108.358	H13	C4	H14	107.820
H15	C5	H16	108.366	H15	C5	H17	108.358
H16	C5	H17	107.820	H18	C8	H19	110.362
H18	C8	H20	110.362	H19	C8	H20	109.230

Electronic energy levels

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

Number	Element	Mulliken
1	C	1.284
2	C	-3.145
3	C	0.914
4	C	1.167
5	C	1.167
6	O	-0.837
7	O	-0.706
8	C	0.890
9	H	-0.031
10	H	-0.031
11	H	-0.022
12	H	-0.029
13	H	-0.042
14	H	-0.034
15	H	-0.029
16	H	-0.042
17	H	-0.034
18	H	-0.275
19	H	-0.084
20	H	-0.084

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

	x	y	z	Total
	-0.018	-2.042	0.000	2.042
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.338	-1.997	-0.000
y	-1.997	-56.215	0.000
z	-0.000	0.000	-49.407

Traceless
	x	y	z
x	8.473	-1.997	-0.000
y	-1.997	-9.343	0.000
z	-0.000	0.000	0.870

Polar
3z²-r²	1.740
x²-y²	11.877
xy	-1.997
xz	-0.000
yz	0.000

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

	x	y	z
x	12.269	-0.120	0.000
y	-0.120	11.117	0.000
z	0.000	0.000	10.186

<r²> (average value of r²) Å²

<r²>	296.099
(<r²>)^1/2	17.208

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

using model chemistry: HF/aug-cc-pVDZ

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: HF/aug-cc-pVDZ

States and conformations

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