CCCBDB calculation results Page

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

Energy calculated at ROHF/3-21G*

	hartrees
Energy at 0K	-381.815745
Energy at 298.15K	-381.829776
HF Energy	-381.815745
Nuclear repulsion energy	411.800970

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3337	3032	17.94
2	A	3305	3003	25.56
3	A	3301	2999	28.59
4	A	3296	2995	1.12
5	A	3281	2981	22.98
6	A	3272	2973	39.61
7	A	3257	2959	23.85
8	A	3255	2957	10.27
9	A	3237	2941	24.66
10	A	3212	2918	21.87
11	A	3202	2909	6.68
12	A	3200	2908	34.25
13	A	1932	1755	201.01
14	A	1693	1538	29.59
15	A	1682	1528	10.93
16	A	1674	1521	8.20
17	A	1672	1519	9.85
18	A	1669	1516	6.02
19	A	1665	1512	0.01
20	A	1657	1505	0.25
21	A	1652	1501	0.00
22	A	1628	1479	5.56
23	A	1598	1452	13.49
24	A	1573	1429	9.49
25	A	1563	1420	10.41
26	A	1438	1306	75.52
27	A	1375	1249	3.91
28	A	1352	1228	1.84
29	A	1319	1199	349.18
30	A	1299	1180	117.61
31	A	1278	1161	1.46
32	A	1177	1070	15.09
33	A	1175	1067	0.98
34	A	1094	994	0.09
35	A	1084	985	8.93
36	A	1033	938	4.42
37	A	1025	931	4.95
38	A	922	838	12.64
39	A	845	768	12.88
40	A	839	762	3.21
41	A	628	570	5.93
42	A	538	489	4.18
43	A	404	367	1.40
44	A	384	349	9.96
45	A	370	336	1.96
46	A	341	309	15.43
47	A	320	291	5.06
48	A	303	276	0.02
49	A	277	251	3.87
50	A	251	228	0.62
51	A	208	189	3.12
52	A	141	128	3.22
53	A	122	111	1.80
54	A	67	61	0.82

Unscaled Zero Point Vibrational Energy (zpe) 41211.1 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 37440.2 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/3-21G*

A	B	C
0.10499	0.05035	0.04425

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

Geometric Data calculated at ROHF/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.941	1.096	0.000
C2	-0.977	-0.095	-0.000
C3	0.442	0.424	-0.000
C4	-1.173	-0.961	-1.261
C5	-1.172	-0.960	1.262
O6	1.339	-0.592	-0.000
O7	0.792	1.577	-0.000
C8	2.750	-0.252	0.000
H9	-1.787	1.714	-0.875
H10	-1.786	1.714	0.875
H11	-2.964	0.740	0.001
H12	-0.468	-1.780	-1.268
H13	-1.030	-0.369	-2.159
H14	-2.180	-1.360	-1.274
H15	-0.467	-1.779	1.268
H16	-1.029	-0.368	2.159
H17	-2.180	-1.360	1.275
H18	3.270	-1.194	0.004
H19	2.997	0.327	0.877
H20	2.999	0.320	-0.881

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		1.5320	2.4757	2.5320	2.5320	3.6881	2.7751	4.8805	1.0826	1.0826	1.0839	3.4707	2.7636	2.7771	3.4707	2.7635	2.7771	5.6920	5.0733	5.0767
C2	1.5320		1.5108	1.5424	1.5424	2.3682	2.4342	3.7302	2.1665	2.1665	2.1554	2.1689	2.1773	2.1614	2.1689	2.1773	2.1615	4.3871	4.0909	4.0929
C3	2.4757	1.5108		2.4729	2.4728	1.3550	1.2049	2.4049	2.7198	2.7197	3.4209	2.6999	2.7309	3.4179	2.6998	2.7308	3.4179	3.2585	2.7029	2.7057
C4	2.5320	1.5424	2.4729		2.5232	2.8342	3.4484	4.1811	2.7711	3.4780	2.7735	1.0807	1.0848	1.0840	2.7503	3.4747	2.7579	4.6256	4.8595	4.3801
C5	2.5320	1.5424	2.4728	2.5232		2.8339	3.4480	4.1804	3.4780	2.7712	2.7735	2.7504	3.4748	2.7579	1.0807	1.0848	1.0840	4.6228	4.3797	4.8604
O6	3.6881	2.3682	1.3550	2.8342	2.8339		2.2365	1.4518	3.9813	3.9811	4.5041	2.5058	3.2130	3.8204	2.5054	3.2126	3.8202	2.0235	2.0888	2.0888
O7	2.7751	2.4342	1.2049	3.4484	3.4480	2.2365		2.6789	2.7271	2.7267	3.8489	3.8026	3.4308	4.3687	3.8023	3.4301	4.3684	3.7173	2.6816	2.6871
C8	4.8805	3.7302	2.4049	4.1811	4.1804	1.4518	2.6789		5.0213	5.0209	5.7996	3.7807	4.3553	5.2115	3.7800	4.3541	5.2110	1.0764	1.0794	1.0794
H9	1.0826	2.1665	2.7198	2.7711	3.4780	3.9813	2.7271	5.0213		1.7507	1.7616	3.7548	2.5609	3.1245	4.3055	3.7575	3.7715	5.8995	5.2799	4.9841
H10	1.0826	2.1665	2.7197	3.4780	2.7712	3.9811	2.7267	5.0209	1.7507		1.7616	4.3054	3.7575	3.7715	3.7548	2.5609	3.1245	5.8980	4.9800	5.2839
H11	1.0839	2.1554	3.4209	2.7735	2.7735	4.5041	3.8489	5.7996	1.7616	1.7616		3.7665	3.1037	2.5779	3.7665	3.1036	2.5779	6.5275	6.0391	6.0421
H12	3.4707	2.1689	2.6999	1.0807	2.7504	2.5058	3.8026	3.7807	3.7548	4.3054	3.7665		1.7614	1.7635	2.5351	3.7485	3.0938	3.9914	4.5867	4.0712
H13	2.7636	2.1773	2.7309	1.0848	3.4748	3.2130	3.4308	4.3553	2.5609	3.7575	3.1037	1.7614		1.7576	3.7485	4.3188	3.7546	4.8844	5.0913	4.2828
H14	2.7771	2.1614	3.4179	1.0840	2.7579	3.8204	4.3687	5.2115	3.1245	3.7715	2.5779	1.7635	1.7576		3.0937	3.7546	2.5488	5.6010	5.8544	5.4590
H15	3.4707	2.1689	2.6998	2.7503	1.0807	2.5054	3.8023	3.7800	4.3055	3.7548	3.7665	2.5351	3.7485	3.0937		1.7615	1.7635	3.9882	4.0723	4.5862
H16	2.7635	2.1773	2.7308	3.4747	1.0848	3.2126	3.4301	4.3541	3.7575	2.5609	3.1036	3.7485	4.3188	3.7546	1.7615		1.7576	4.8799	4.2818	5.0930
H17	2.7771	2.1615	3.4179	2.7579	1.0840	3.8202	4.3684	5.2110	3.7715	3.1245	2.5779	3.0938	3.7546	2.5488	1.7635	1.7576		5.5987	5.4586	5.8552
H18	5.6920	4.3871	3.2585	4.6256	4.6228	2.0235	3.7173	1.0764	5.8995	5.8980	6.5275	3.9914	4.8844	5.6010	3.9882	4.8799	5.5987		1.7750	1.7750
H19	5.0733	4.0909	2.7029	4.8595	4.3797	2.0888	2.6816	1.0794	5.2799	4.9800	6.0391	4.5867	5.0913	5.8544	4.0723	4.2818	5.4586	1.7750		1.7579
H20	5.0767	4.0929	2.7057	4.3801	4.8604	2.0888	2.6871	1.0794	4.9841	5.2839	6.0421	4.0712	4.2828	5.4590	4.5862	5.0930	5.8552	1.7750	1.7579

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	108.896	C1	C2	C4	110.885
C1	C2	C5	110.883	C2	C1	H9	110.743
C2	C1	H10	110.743	C2	C1	H11	109.780
C2	C3	O6	111.335	C2	C3	O7	126.996
C2	C4	H12	110.313	C2	C4	H13	110.732
C2	C4	H14	109.525	C2	C5	H15	110.311
C2	C5	H16	110.731	C2	C5	H17	109.525
C3	C2	C4	108.171	C3	C2	C5	108.165
C3	O6	C8	117.881	C4	C2	C5	109.754
O6	C3	O7	121.669	O6	C8	H18	105.362
O6	C8	H19	110.359	O6	C8	H20	110.353
H9	C1	H10	107.917	H9	C1	H11	108.799
H10	C1	H11	108.800	H12	C4	H13	108.859
H12	C4	H14	109.103	H13	C4	H14	108.264
H15	C5	H16	108.861	H15	C5	H17	109.103
H16	C5	H17	108.265	H18	C8	H19	110.853
H18	C8	H20	110.844	H19	C8	H20	109.037

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.507
2	C	-0.409
3	C	1.004
4	C	-0.522
5	C	-0.522
6	O	-0.712
7	O	-0.624
8	C	-0.278
9	H	0.216
10	H	0.216
11	H	0.196
12	H	0.230
13	H	0.205
14	H	0.205
15	H	0.230
16	H	0.205
17	H	0.205
18	H	0.221
19	H	0.220
20	H	0.220

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

	x	y	z	Total
	0.226	-1.802	0.001	1.816
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.702	-1.681	0.004
y	-1.681	-56.622	-0.001
z	0.004	-0.001	-49.207

Traceless
	x	y	z
x	10.213	-1.681	0.004
y	-1.681	-10.668	-0.001
z	0.004	-0.001	0.455

Polar
3z²-r²	0.910
x²-y²	13.920
xy	-1.681
xz	0.004
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>	296.354
(<r²>)^1/2	17.215

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

using model chemistry: ROHF/3-21G*

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/3-21G*

States and conformations

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