CCCBDB calculation results Page

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

Energy calculated at ROHF/6-31G**

	hartrees
Energy at 0K	-383.959242
Energy at 298.15K	-383.973268
HF Energy	-383.959242
Nuclear repulsion energy	413.452570

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 ROHF/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3322	2839	28.13
2	A	3305	2824	31.46
3	A	3283	2805	53.05
4	A	3280	2803	33.39
5	A	3277	2800	0.76
6	A	3265	2790	60.80
7	A	3251	2778	27.68
8	A	3248	2776	13.96
9	A	3223	2754	42.06
10	A	3197	2733	28.33
11	A	3187	2723	11.11
12	A	3185	2722	41.86
13	A	2000	1709	290.84
14	A	1653	1413	29.95
15	A	1636	1398	10.89
16	A	1633	1395	1.81
17	A	1631	1394	4.88
18	A	1624	1388	4.52
19	A	1620	1385	0.00
20	A	1618	1383	6.64
21	A	1615	1380	0.25
22	A	1609	1375	0.02
23	A	1571	1343	11.42
24	A	1544	1319	4.77
25	A	1536	1312	3.34
26	A	1467	1254	211.94
27	A	1371	1172	1.94
28	A	1349	1153	189.86
29	A	1349	1153	13.61
30	A	1315	1124	153.65
31	A	1291	1104	3.36
32	A	1160	992	15.81
33	A	1148	981	0.66
34	A	1109	948	11.48
35	A	1053	900	0.01
36	A	1025	876	2.06
37	A	1020	871	1.80
38	A	957	818	11.35
39	A	859	734	2.38
40	A	858	734	11.73
41	A	634	541	6.47
42	A	535	457	3.84
43	A	407	348	1.77
44	A	393	336	14.22
45	A	366	313	0.35
46	A	345	295	7.36
47	A	315	269	3.01
48	A	288	246	0.01
49	A	279	238	2.80
50	A	229	196	0.85
51	A	214	183	2.26
52	A	174	148	0.11
53	A	131	112	2.65
54	A	44	38	1.09

Unscaled Zero Point Vibrational Energy (zpe) 40995.7 cm^-1
Scaled (by 0.8546) Zero Point Vibrational Energy (zpe) 35035.0 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 ROHF/6-31G**

A	B	C
0.10622	0.05046	0.04456

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

Geometric Data calculated at ROHF/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.904	1.120	-0.004
C2	-0.967	-0.092	-0.000
C3	0.477	0.400	-0.001
C4	-1.202	-0.948	-1.257
C5	-1.203	-0.940	1.263
O6	1.349	-0.601	-0.001
O7	0.814	1.541	-0.001
C8	2.723	-0.257	0.000
H9	-1.746	1.737	-0.880
H10	-1.746	1.742	0.869
H11	-2.937	0.784	-0.003
H12	-0.560	-1.820	-1.268
H13	-1.017	-0.376	-2.162
H14	-2.235	-1.283	-1.283
H15	-0.560	-1.812	1.279
H16	-1.018	-0.362	2.163
H17	-2.235	-1.275	1.290
H18	3.263	-1.191	0.003
H19	2.970	0.322	0.879
H20	2.972	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		1.5318	2.4880	2.5180	2.5180	3.6808	2.7509	4.8277	1.0835	1.0835	1.0857	3.4711	2.7715	2.7418	3.4712	2.7712	2.7422	5.6604	5.0178	5.0194
C2	1.5318		1.5256	1.5392	1.5393	2.3718	2.4162	3.6937	2.1736	2.1736	2.1555	2.1820	2.1808	2.1610	2.1820	2.1809	2.1612	4.3704	4.0554	4.0573
C3	2.4880	1.5256		2.4933	2.4925	1.3277	1.1896	2.3397	2.7389	2.7384	3.4354	2.7590	2.7395	3.4392	2.7580	2.7384	3.4387	3.2080	2.6450	2.6472
C4	2.5180	1.5392	2.4933		2.5197	2.8654	3.4409	4.1792	2.7652	3.4717	2.7533	1.0829	1.0862	1.0854	2.7553	3.4753	2.7675	4.6457	4.8567	4.3782
C5	2.5180	1.5393	2.4925	2.5197		2.8675	3.4376	4.1796	3.4718	2.7651	2.7536	2.7552	3.4754	2.7676	1.0830	1.0862	1.0854	4.6461	4.3761	4.8586
O6	3.6808	2.3718	1.3277	2.8654	2.8675		2.2077	1.4160	3.9772	3.9783	4.5043	2.5962	3.2126	3.8668	2.5982	3.2162	3.8683	2.0023	2.0624	2.0623
O7	2.7509	2.4162	1.1896	3.4409	3.4376	2.2077		2.6219	2.7137	2.7109	3.8265	3.8461	3.4202	4.3486	3.8428	3.4147	4.3462	3.6689	2.6285	2.6324
C8	4.8277	3.6937	2.3397	4.1792	4.1796	1.4160	2.6219		4.9715	4.9718	5.7545	3.8514	4.3214	5.2224	3.8514	4.3225	5.2227	1.0795	1.0813	1.0813
H9	1.0835	2.1736	2.7389	2.7652	3.4718	3.9772	2.7137	4.9715		1.7490	1.7598	3.7693	2.5762	3.0855	4.3200	3.7683	3.7445	5.8683	5.2284	4.9265
H10	1.0835	2.1736	2.7384	3.4717	2.7651	3.9783	2.7109	4.9718	1.7490		1.7598	4.3200	3.7685	3.7441	3.7692	2.5758	3.0858	5.8686	4.9252	5.2299
H11	1.0857	2.1555	3.4354	2.7533	2.7536	4.5043	3.8265	5.7545	1.7598	1.7598		3.7455	3.1129	2.5302	3.7458	3.1128	2.5308	6.5065	5.9903	5.9920
H12	3.4711	2.1820	2.7590	1.0829	2.7552	2.5962	3.8461	3.8514	3.7693	4.3200	3.7455		1.7586	1.7583	2.5473	3.7564	3.1051	4.0775	4.6546	4.1471
H13	2.7715	2.1808	2.7395	1.0862	3.4754	3.2126	3.4202	4.3214	2.5762	3.7685	3.1129	1.7586		1.7543	3.7564	4.3251	3.7687	4.8648	5.0630	4.2465
H14	2.7418	2.1610	3.4392	1.0854	2.7676	3.8668	4.3486	5.2224	3.0855	3.7441	2.5302	1.7583	1.7543		3.1057	3.7686	2.5722	5.6461	5.8599	5.4618
H15	3.4712	2.1820	2.7580	2.7553	1.0830	2.5982	3.8428	3.8514	4.3200	3.7692	3.7458	2.5473	3.7564	3.1057		1.7587	1.7583	4.0777	4.1444	4.6563
H16	2.7712	2.1809	2.7384	3.4753	1.0862	3.2162	3.4147	4.3225	3.7683	2.5758	3.1128	3.7564	4.3251	3.7686	1.7587		1.7544	4.8659	4.2450	5.0649
H17	2.7422	2.1612	3.4387	2.7675	1.0854	3.8683	4.3462	5.2227	3.7445	3.0858	2.5308	3.1051	3.7687	2.5722	1.7583	1.7544		5.6463	5.4597	5.8618
H18	5.6604	4.3704	3.2080	4.6457	4.6461	2.0023	3.6689	1.0795	5.8683	5.8686	6.5065	4.0775	4.8648	5.6461	4.0777	4.8659	5.6463		1.7732	1.7731
H19	5.0178	4.0554	2.6450	4.8567	4.3761	2.0624	2.6285	1.0813	5.2284	4.9252	5.9903	4.6546	5.0630	5.8599	4.1444	4.2450	5.4597	1.7732		1.7611
H20	5.0194	4.0573	2.6472	4.3782	4.8586	2.0623	2.6324	1.0813	4.9265	5.2299	5.9920	4.1471	4.2465	5.4618	4.6563	5.0649	5.8618	1.7731	1.7611

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	108.926	C1	C2	C4	110.153
C1	C2	C5	110.150	C2	C1	H9	111.266
C2	C1	H10	111.268	C2	C1	H11	109.698
C2	C3	O6	112.270	C2	C3	O7	125.255
C2	C4	H12	111.454	C2	C4	H13	111.163
C2	C4	H14	109.632	C2	C5	H15	111.447
C2	C5	H16	111.159	C2	C5	H17	109.638
C3	C2	C4	108.884	C3	C2	C5	108.825
C3	O6	C8	116.993	C4	C2	C5	109.869
O6	C3	O7	122.476	O6	C8	H18	105.922
O6	C8	H19	110.634	O6	C8	H20	110.627
H9	C1	H10	107.627	H9	C1	H11	108.438
H10	C1	H11	108.446	H12	C4	H13	108.342
H12	C4	H14	108.363	H13	C4	H14	107.772
H15	C5	H16	108.348	H15	C5	H17	108.359
H16	C5	H17	107.775	H18	C8	H19	110.297
H18	C8	H20	110.289	H19	C8	H20	109.048

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.291
2	C	-0.181
3	C	0.829
4	C	-0.317
5	C	-0.318
6	O	-0.631
7	O	-0.579
8	C	-0.028
9	H	0.129
10	H	0.129
11	H	0.106
12	H	0.137
13	H	0.120
14	H	0.120
15	H	0.137
16	H	0.121
17	H	0.120
18	H	0.131
19	H	0.134
20	H	0.134

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

	x	y	z	Total
	0.108	-1.954	0.003	1.957
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.445	-1.861	0.003
y	-1.861	-55.754	0.001
z	0.003	0.001	-48.932

Traceless
	x	y	z
x	8.898	-1.861	0.003
y	-1.861	-9.565	0.001
z	0.003	0.001	0.667

Polar
3z²-r²	1.334
x²-y²	12.309
xy	-1.861
xz	0.003
yz	0.001

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	294.958
(<r²>)^1/2	17.174

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

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

States and conformations

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