CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-386.261644
Energy at 298.15K	-386.275054
HF Energy	-386.261644
Nuclear repulsion energy	411.690402

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3206	3051	12.84
2	A	3173	3020	18.38
3	A	3169	3016	20.01
4	A	3167	3015	32.23
5	A	3165	3012	0.41
6	A	3158	3006	29.30
7	A	3145	2993	25.73
8	A	3143	2992	11.09
9	A	3087	2938	36.03
10	A	3076	2928	27.03
11	A	3067	2919	16.14
12	A	3065	2917	34.58
13	A	1826	1738	248.63
14	A	1532	1458	38.66
15	A	1511	1438	14.57
16	A	1507	1434	9.29
17	A	1506	1433	6.50
18	A	1496	1424	0.25
19	A	1491	1420	3.41
20	A	1491	1420	6.81
21	A	1483	1411	0.02
22	A	1480	1409	12.62
23	A	1438	1368	13.53
24	A	1410	1342	6.64
25	A	1402	1335	9.28
26	A	1334	1270	114.03
27	A	1269	1208	9.97
28	A	1245	1185	2.04
29	A	1232	1173	196.66
30	A	1199	1141	101.68
31	A	1181	1124	0.90
32	A	1070	1018	9.76
33	A	1054	1003	0.23
34	A	1031	982	4.59
35	A	971	924	0.03
36	A	960	914	2.92
37	A	955	909	1.34
38	A	891	848	13.42
39	A	809	770	1.95
40	A	787	749	4.81
41	A	595	566	2.58
42	A	500	476	2.86
43	A	381	363	1.13
44	A	362	344	9.92
45	A	341	324	0.27
46	A	320	305	7.53
47	A	289	275	2.74
48	A	262	250	0.05
49	A	256	244	1.92
50	A	208	198	0.35
51	A	198	188	2.35
52	A	135	129	1.28
53	A	118	113	1.34
54	A	33	32	0.88

Unscaled Zero Point Vibrational Energy (zpe) 38588.9 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 36728.9 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 mPW1PW91/6-31+G**

A	B	C
0.10546	0.05029	0.04426

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.901	1.123	-0.005
C2	-0.971	-0.089	-0.000
C3	0.474	0.398	-0.001
C4	-1.209	-0.946	-1.254
C5	-1.210	-0.936	1.260
O6	1.348	-0.626	-0.001
O7	0.829	1.556	-0.001
C8	2.728	-0.259	0.000
H9	-1.738	1.744	-0.888
H10	-1.738	1.751	0.874
H11	-2.942	0.787	-0.004
H12	-0.558	-1.822	-1.268
H13	-1.033	-0.370	-2.167
H14	-2.249	-1.288	-1.269
H15	-0.558	-1.812	1.282
H16	-1.035	-0.353	2.169
H17	-2.249	-1.279	1.277
H18	3.281	-1.197	0.004
H19	2.967	0.331	0.886
H20	2.970	0.325	-0.890

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		1.5282	2.4839	2.5141	2.5140	3.6904	2.7639	4.8314	1.0921	1.0920	1.0937	3.4748	2.7672	2.7450	3.4748	2.7665	2.7455	5.6780	5.0125	5.0150
C2	1.5282		1.5252	1.5373	1.5374	2.3805	2.4378	3.7030	2.1769	2.1769	2.1567	2.1865	2.1859	2.1637	2.1866	2.1860	2.1638	4.3939	4.0587	4.0613
C3	2.4839	1.5252		2.4925	2.4916	1.3460	1.2105	2.3476	2.7380	2.7371	3.4383	2.7568	2.7487	3.4449	2.7554	2.7477	3.4443	3.2281	2.6470	2.6502
C4	2.5141	1.5373	2.4925		2.5143	2.8663	3.4615	4.1893	2.7660	3.4757	2.7506	1.0918	1.0940	1.0941	2.7576	3.4783	2.7567	4.6703	4.8641	4.3837
C5	2.5140	1.5374	2.4916	2.5143		2.8691	3.4577	4.1900	3.4758	2.7659	2.7504	2.7572	3.4784	2.7572	1.0918	1.0940	1.0941	4.6708	4.3817	4.8669
O6	3.6904	2.3805	1.3460	2.8663	2.8691		2.2424	1.4278	3.9915	3.9926	4.5166	2.5828	3.2296	3.8712	2.5853	3.2347	3.8730	2.0154	2.0796	2.0796
O7	2.7639	2.4378	1.2105	3.4615	3.4577	2.2424		2.6271	2.7226	2.7188	3.8480	3.8647	3.4447	4.3778	3.8606	3.4384	4.3750	3.6864	2.6191	2.6249
C8	4.8314	3.7030	2.3476	4.1893	4.1900	1.4278	2.6271		4.9752	4.9753	5.7656	3.8535	4.3425	5.2382	3.8536	4.3447	5.2386	1.0884	1.0915	1.0915
H9	1.0921	2.1769	2.7380	2.7660	3.4758	3.9915	2.7226	4.9752		1.7621	1.7743	3.7756	2.5692	3.0986	4.3298	3.7733	3.7541	5.8856	5.2239	4.9176
H10	1.0920	2.1769	2.7371	3.4757	2.7659	3.9926	2.7188	4.9753	1.7621		1.7744	4.3298	3.7737	3.7537	3.7753	2.5685	3.0995	5.8856	4.9153	5.2261
H11	1.0937	2.1567	3.4383	2.7506	2.7504	4.5166	3.8480	5.7656	1.7743	1.7744		3.7531	3.1080	2.5273	3.7532	3.1069	2.5278	6.5313	5.9932	5.9957
H12	3.4748	2.1865	2.7568	1.0918	2.7572	2.5828	3.8647	3.8535	3.7756	4.3298	3.7531		1.7729	1.7729	2.5500	3.7683	3.1037	4.0925	4.6591	4.1472
H13	2.7672	2.1859	2.7487	1.0940	3.4784	3.2296	3.4447	4.3425	2.5692	3.7737	3.1080	1.7729		1.7681	3.7683	4.3360	3.7642	4.9002	5.0814	4.2593
H14	2.7450	2.1637	3.4449	1.0941	2.7572	3.8712	4.3778	5.2382	3.0986	3.7537	2.5273	1.7729	1.7681		3.1052	3.7643	2.5469	5.6752	5.8718	5.4755
H15	3.4748	2.1866	2.7554	2.7576	1.0918	2.5853	3.8606	3.8536	4.3298	3.7753	3.7532	2.5500	3.7683	3.1052		1.7730	1.7729	4.0924	4.1444	4.6611
H16	2.7665	2.1860	2.7477	3.4783	1.0940	3.2347	3.4384	4.3447	3.7733	2.5685	3.1069	3.7683	4.3360	3.7643	1.7730		1.7682	4.9021	4.2586	5.0850
H17	2.7455	2.1638	3.4443	2.7567	1.0941	3.8730	4.3750	5.2386	3.7541	3.0995	2.5278	3.1037	3.7642	2.5469	1.7729	1.7682		5.6753	5.4734	5.8743
H18	5.6780	4.3939	3.2281	4.6703	4.6708	2.0154	3.6864	1.0884	5.8856	5.8856	6.5313	4.0925	4.9002	5.6752	4.0924	4.9021	5.6753		1.7921	1.7919
H19	5.0125	4.0587	2.6470	4.8641	4.3817	2.0796	2.6191	1.0915	5.2239	4.9153	5.9932	4.6591	5.0814	5.8718	4.1444	4.2586	5.4734	1.7921		1.7759
H20	5.0150	4.0613	2.6502	4.3837	4.8669	2.0796	2.6249	1.0915	4.9176	5.2261	5.9957	4.1472	4.2593	5.4755	4.6611	5.0850	5.8743	1.7919	1.7759

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	108.878	C1	C2	C4	110.192
C1	C2	C5	110.182	C2	C1	H9	111.270
C2	C1	H10	111.268	C2	C1	H11	109.569
C2	C3	O6	111.860	C2	C3	O7	125.637
C2	C4	H12	111.414	C2	C4	H13	111.230
C2	C4	H14	109.469	C2	C5	H15	111.406
C2	C5	H16	111.225	C2	C5	H17	109.470
C3	C2	C4	108.952	C3	C2	C5	108.888
C3	O6	C8	115.604	C4	C2	C5	109.718
O6	C3	O7	122.504	O6	C8	H18	105.654
O6	C8	H19	110.566	O6	C8	H20	110.559
H9	C1	H10	107.562	H9	C1	H11	108.536
H10	C1	H11	108.545	H12	C4	H13	108.404
H12	C4	H14	108.398	H13	C4	H14	107.816
H15	C5	H16	108.414	H15	C5	H17	108.396
H16	C5	H17	107.819	H18	C8	H19	110.590
H18	C8	H20	110.575	H19	C8	H20	108.879

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.641
2	C	0.350
3	C	0.176
4	C	-0.558
5	C	-0.558
6	O	-0.231
7	O	-0.440
8	C	-0.201
9	H	0.182
10	H	0.183
11	H	0.160
12	H	0.186
13	H	0.173
14	H	0.169
15	H	0.186
16	H	0.173
17	H	0.169
18	H	0.165
19	H	0.178
20	H	0.178

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

	x	y	z	Total
	0.092	-1.896	0.003	1.898
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.705	-1.932	0.001
y	-1.932	-55.681	0.001
z	0.001	0.001	-49.172

Traceless
	x	y	z
x	8.721	-1.932	0.001
y	-1.932	-9.242	0.001
z	0.001	0.001	0.521

Polar
3z²-r²	1.042
x²-y²	11.976
xy	-1.932
xz	0.001
yz	0.001

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

	x	y	z
x	12.606	-0.117	-0.001
y	-0.117	11.378	-0.001
z	-0.001	-0.001	10.134

<r²> (average value of r²) Å²

<r²>	296.459
(<r²>)^1/2	17.218

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

using model chemistry: mPW1PW91/6-31+G**

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: mPW1PW91/6-31+G**

States and conformations

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