CCCBDB calculation results Page

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

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-384.039458
Energy at 298.15K	-384.053501
HF Energy	-384.039458
Nuclear repulsion energy	413.714647

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3302	3000	28.78
2	A	3278	2979	34.06
3	A	3257	2959	57.57
4	A	3253	2955	33.31
5	A	3250	2952	5.36
6	A	3238	2942	67.48
7	A	3223	2928	29.88
8	A	3221	2926	13.93
9	A	3203	2910	43.25
10	A	3176	2885	29.46
11	A	3165	2875	10.05
12	A	3163	2873	44.27
13	A	1979	1798	316.25
14	A	1643	1492	33.32
15	A	1626	1477	13.15
16	A	1622	1474	2.28
17	A	1619	1471	6.61
18	A	1612	1465	6.49
19	A	1609	1462	0.03
20	A	1609	1462	6.82
21	A	1605	1458	0.12
22	A	1597	1451	0.06
23	A	1557	1415	11.78
24	A	1531	1391	4.91
25	A	1522	1383	4.24
26	A	1452	1319	196.51
27	A	1363	1238	1.92
28	A	1342	1219	169.28
29	A	1341	1218	1.19
30	A	1306	1187	215.64
31	A	1288	1171	3.09
32	A	1154	1048	15.17
33	A	1141	1036	0.65
34	A	1102	1001	10.64
35	A	1046	950	0.00
36	A	1019	925	2.09
37	A	1014	921	1.83
38	A	954	867	11.50
39	A	862	783	11.07
40	A	858	779	2.04
41	A	632	574	6.15
42	A	532	484	3.76
43	A	406	369	1.64
44	A	393	357	13.94
45	A	365	331	0.26
46	A	344	313	6.85
47	A	313	285	2.91
48	A	285	259	0.01
49	A	278	252	2.64
50	A	222	202	0.68
51	A	215	195	2.21
52	A	175	159	0.06
53	A	131	119	2.64
54	A	45	41	1.16

Unscaled Zero Point Vibrational Energy (zpe) 40716.7 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 36991.1 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 HF/6-311G**

A	B	C
0.10637	0.05050	0.04462

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

Geometric Data calculated at HF/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.908	1.116	-0.004
C2	-0.967	-0.092	-0.000
C3	0.476	0.403	-0.001
C4	-1.198	-0.949	-1.257
C5	-1.199	-0.941	1.263
O6	1.349	-0.595	-0.001
O7	0.809	1.539	-0.001
C8	2.723	-0.256	0.000
H9	-1.751	1.734	-0.881
H10	-1.752	1.739	0.869
H11	-2.940	0.776	-0.003
H12	-0.553	-1.819	-1.268
H13	-1.013	-0.376	-2.162
H14	-2.230	-1.287	-1.284
H15	-0.553	-1.811	1.279
H16	-1.014	-0.362	2.163
H17	-2.230	-1.279	1.291
H18	3.259	-1.193	0.003
H19	2.972	0.322	0.880
H20	2.974	0.318	-0.882

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		1.5316	2.4885	2.5175	2.5176	3.6791	2.7499	4.8297	1.0839	1.0839	1.0862	3.4707	2.7716	2.7411	3.4707	2.7713	2.7415	5.6590	5.0230	5.0246
C2	1.5316		1.5255	1.5390	1.5391	2.3696	2.4116	3.6931	2.1738	2.1738	2.1554	2.1816	2.1807	2.1612	2.1816	2.1808	2.1614	4.3663	4.0574	4.0593
C3	2.4885	1.5255		2.4923	2.4915	1.3259	1.1842	2.3413	2.7399	2.7394	3.4360	2.7574	2.7379	3.4388	2.7563	2.7366	3.4383	3.2076	2.6483	2.6506
C4	2.5175	1.5390	2.4923		2.5201	2.8626	3.4354	4.1760	2.7649	3.4718	2.7530	1.0831	1.0866	1.0859	2.7551	3.4757	2.7689	4.6383	4.8560	4.3769
C5	2.5176	1.5391	2.4915	2.5201		2.8646	3.4322	4.1764	3.4718	2.7648	2.7532	2.7550	3.4757	2.7691	1.0832	1.0866	1.0859	4.6387	4.3748	4.8579
O6	3.6791	2.3696	1.3259	2.8626	2.8646		2.2018	1.4152	3.9762	3.9773	4.5023	2.5928	3.2093	3.8646	2.5948	3.2127	3.8660	2.0010	2.0621	2.0621
O7	2.7499	2.4116	1.1842	3.4354	3.4322	2.2018		2.6239	2.7144	2.7117	3.8257	3.8395	3.4147	4.3440	3.8362	3.4092	4.3415	3.6695	2.6340	2.6379
C8	4.8297	3.6931	2.3413	4.1760	4.1764	1.4152	2.6239		4.9752	4.9755	5.7556	3.8453	4.3183	5.2196	3.8453	4.3193	5.2198	1.0795	1.0819	1.0819
H9	1.0839	2.1738	2.7399	2.7649	3.4718	3.9762	2.7144	4.9752		1.7496	1.7605	3.7692	2.5760	3.0845	4.3199	3.7685	3.7445	5.8690	5.2352	4.9333
H10	1.0839	2.1738	2.7394	3.4718	2.7648	3.9773	2.7117	4.9755	1.7496		1.7606	4.3199	3.7687	3.7441	3.7691	2.5756	3.0848	5.8693	4.9320	5.2367
H11	1.0862	2.1554	3.4360	2.7530	2.7532	4.5023	3.8257	5.7556	1.7605	1.7606		3.7451	3.1138	2.5292	3.7454	3.1138	2.5298	6.5033	5.9948	5.9964
H12	3.4707	2.1816	2.7574	1.0831	2.7550	2.5928	3.8395	3.8453	3.7692	4.3199	3.7451		1.7590	1.7593	2.5464	3.7560	3.1063	4.0668	4.6507	4.1423
H13	2.7716	2.1807	2.7379	1.0866	3.4757	3.2093	3.4147	4.3183	2.5760	3.7687	3.1138	1.7590		1.7553	3.7561	4.3252	3.7706	4.8584	5.0623	4.2450
H14	2.7411	2.1612	3.4388	1.0859	2.7691	3.8646	4.3440	5.2196	3.0845	3.7441	2.5292	1.7593	1.7553		3.1069	3.7705	2.5746	5.6384	5.8597	5.4609
H15	3.4707	2.1816	2.7563	2.7551	1.0832	2.5948	3.8362	3.8453	4.3199	3.7691	3.7454	2.5464	3.7561	3.1069		1.7591	1.7593	4.0669	4.1397	4.6523
H16	2.7713	2.1808	2.7366	3.4757	1.0866	3.2127	3.4092	4.3193	3.7685	2.5756	3.1138	3.7560	4.3252	3.7705	1.7591		1.7554	4.8594	4.2434	5.0642
H17	2.7415	2.1614	3.4383	2.7689	1.0859	3.8660	4.3415	5.2198	3.7445	3.0848	2.5298	3.1063	3.7706	2.5746	1.7593	1.7554		5.6385	5.4588	5.8616
H18	5.6590	4.3663	3.2076	4.6383	4.6387	2.0010	3.6695	1.0795	5.8690	5.8693	6.5033	4.0668	4.8584	5.6384	4.0669	4.8594	5.6385		1.7736	1.7736
H19	5.0230	4.0574	2.6483	4.8560	4.3748	2.0621	2.6340	1.0819	5.2352	4.9320	5.9948	4.6507	5.0623	5.8597	4.1397	4.2434	5.4588	1.7736		1.7626
H20	5.0246	4.0593	2.6506	4.3769	4.8579	2.0621	2.6379	1.0819	4.9333	5.2367	5.9964	4.1423	4.2450	5.4609	4.6523	5.0642	5.8616	1.7736	1.7626

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	108.981	C1	C2	C4	110.150
C1	C2	C5	110.146	C2	C1	H9	111.275
C2	C1	H10	111.277	C2	C1	H11	109.679
C2	C3	O6	112.222	C2	C3	O7	125.274
C2	C4	H12	111.423	C2	C4	H13	111.139
C2	C4	H14	109.637	C2	C5	H15	111.416
C2	C5	H16	111.136	C2	C5	H17	109.643
C3	C2	C4	108.839	C3	C2	C5	108.778
C3	O6	C8	117.287	C4	C2	C5	109.911
O6	C3	O7	122.504	O6	C8	H18	105.877
O6	C8	H19	110.634	O6	C8	H20	110.627
H9	C1	H10	107.621	H9	C1	H11	108.442
H10	C1	H11	108.449	H12	C4	H13	108.325
H12	C4	H14	108.407	H13	C4	H14	107.797
H15	C5	H16	108.331	H15	C5	H17	108.403
H16	C5	H17	107.800	H18	C8	H19	110.294
H18	C8	H20	110.286	H19	C8	H20	109.096

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.153
2	C	-0.390
3	C	0.642
4	C	-0.196
5	C	-0.197
6	O	-0.451
7	O	-0.463
8	C	-0.006
9	H	0.103
10	H	0.103
11	H	0.087
12	H	0.114
13	H	0.098
14	H	0.097
15	H	0.114
16	H	0.098
17	H	0.097
18	H	0.099
19	H	0.100
20	H	0.100

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

	x	y	z	Total
	0.127	-1.943	0.003	1.947
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.669	-1.859	0.001
y	-1.859	-55.963	0.001
z	0.001	0.001	-49.135

Traceless
	x	y	z
x	8.880	-1.859	0.001
y	-1.859	-9.561	0.001
z	0.001	0.001	0.681

Polar
3z²-r²	1.362
x²-y²	12.294
xy	-1.859
xz	0.001
yz	0.001

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

	x	y	z
x	10.950	-0.121	0.000
y	-0.121	10.061	-0.001
z	0.000	-0.001	9.157

<r²> (average value of r²) Å²

<r²>	294.847
(<r²>)^1/2	17.171

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

using model chemistry: HF/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: HF/6-311G**

States and conformations

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