CCCBDB calculation results Page

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

Energy calculated at B1B95/STO-3G

	hartrees
Energy at 0K	-381.277329
Energy at 298.15K	-381.289962
HF Energy	-381.277330
Nuclear repulsion energy	404.302980

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 B1B95/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3531	3118	0.61
2	A	3530	3117	0.71
3	A	3529	3116	0.35
4	A	3528	3115	0.03
5	A	3522	3110	1.37
6	A	3521	3109	0.47
7	A	3496	3087	0.35
8	A	3454	3050	2.19
9	A	3354	2961	1.30
10	A	3348	2956	1.86
11	A	3348	2956	1.28
12	A	3298	2912	4.90
13	A	1916	1692	55.20
14	A	1696	1497	10.55
15	A	1686	1489	5.22
16	A	1686	1488	3.48
17	A	1683	1486	0.73
18	A	1678	1482	0.06
19	A	1674	1478	0.16
20	A	1658	1464	7.32
21	A	1641	1449	4.55
22	A	1585	1400	0.92
23	A	1577	1393	4.23
24	A	1565	1382	1.12
25	A	1557	1375	1.04
26	A	1413	1247	9.19
27	A	1386	1224	10.32
28	A	1369	1209	6.57
29	A	1262	1114	220.84
30	A	1239	1094	1.78
31	A	1195	1055	0.62
32	A	1145	1011	0.53
33	A	1133	1000	0.42
34	A	1100	972	20.28
35	A	1056	933	0.06
36	A	1038	917	2.76
37	A	1036	915	4.15
38	A	925	817	4.94
39	A	805	711	3.16
40	A	704	622	3.41
41	A	589	520	2.06
42	A	486	429	0.65
43	A	375	331	0.28
44	A	348	307	2.70
45	A	327	289	1.09
46	A	306	270	6.82
47	A	263	232	2.63
48	A	249	220	0.08
49	A	234	206	0.31
50	A	203	179	0.03
51	A	169	150	0.54
52	A	144	127	0.64
53	A	121	107	0.94
54	A	42	37	0.22

Unscaled Zero Point Vibrational Energy (zpe) 41860.3 cm^-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 36962.7 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 B1B95/STO-3G

A	B	C
0.10171	0.04878	0.04268

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

Geometric Data calculated at B1B95/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.933	1.153	-0.001
C2	-1.000	-0.084	-0.000
C3	0.488	0.415	-0.000
C4	-1.241	-0.947	-1.270
C5	-1.240	-0.944	1.272
O6	1.357	-0.708	-0.000
O7	0.893	1.589	-0.000
C8	2.751	-0.259	0.000
H9	-1.754	1.768	-0.891
H10	-1.753	1.770	0.886
H11	-2.982	0.832	-0.001
H12	-0.546	-1.795	-1.290
H13	-1.092	-0.350	-2.178
H14	-2.268	-1.332	-1.272
H15	-0.546	-1.792	1.294
H16	-1.092	-0.345	2.179
H17	-2.268	-1.329	1.275
H18	3.371	-1.171	0.005
H19	2.985	0.349	0.893
H20	2.988	0.342	-0.897

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		1.5495	2.5302	2.5483	2.5483	3.7792	2.8597	4.8923	1.0965	1.0965	1.0968	3.5032	2.7754	2.8105	3.5032	2.7753	2.8105	5.7905	5.0628	5.0668
C2	1.5495		1.5688	1.5536	1.5536	2.4374	2.5267	3.7551	2.1897	2.1896	2.1839	2.1901	2.1963	2.1869	2.1901	2.1963	2.1870	4.5038	4.1068	4.1094
C3	2.5302	1.5688		2.5400	2.5397	1.4200	1.2424	2.3621	2.7657	2.7651	3.4944	2.7598	2.7969	3.5016	2.7596	2.7965	3.5014	3.2908	2.6535	2.6573
C4	2.5483	1.5536	2.5400		2.5417	2.9007	3.5490	4.2452	2.7885	3.5063	2.7941	1.0967	1.0971	1.0972	2.7877	3.5041	2.7711	4.7899	4.9209	4.4361
C5	2.5483	1.5536	2.5397	2.5417		2.9015	3.5477	4.2452	3.5064	2.7887	2.7938	2.7877	3.5041	2.7710	1.0967	1.0971	1.0972	4.7881	4.4354	4.9231
O6	3.7792	2.4374	1.4200	2.9007	2.9015		2.3436	1.4653	4.0744	4.0745	4.6038	2.5429	3.2966	3.8915	2.5438	3.2978	3.8921	2.0670	2.1375	2.1374
O7	2.8597	2.5267	1.2424	3.5490	3.5477	2.3436		2.6208	2.7990	2.7972	3.9484	3.8974	3.5277	4.4881	3.8962	3.5254	4.4871	3.7089	2.5905	2.5975
C8	4.8923	3.7551	2.3621	4.2452	4.2452	1.4653	2.6208		5.0202	5.0198	5.8362	3.8598	4.4187	5.2880	3.8599	4.4187	5.2880	1.1022	1.1056	1.1056
H9	1.0965	2.1897	2.7657	2.7885	3.5064	4.0744	2.7990	5.0202		1.7776	1.7820	3.7834	2.5651	3.1651	4.3484	3.7850	3.8141	5.9755	5.2590	4.9517
H10	1.0965	2.1896	2.7651	3.5063	2.7887	4.0745	2.7972	5.0198	1.7776		1.7820	4.3484	3.7849	3.8142	3.7835	2.5653	3.1655	5.9740	4.9472	5.2632
H11	1.0968	2.1839	3.4944	2.7941	2.7938	4.6038	3.9484	5.8362	1.7820	1.7820		3.8078	3.1163	2.6096	3.8075	3.1157	2.6093	6.6613	6.0529	6.0565
H12	3.5032	2.1901	2.7598	1.0967	2.7877	2.5429	3.8974	3.8598	3.7834	4.3484	3.8078		1.7821	1.7831	2.5843	3.7995	3.1246	4.1729	4.6730	4.1487
H13	2.7754	2.1963	2.7969	1.0971	3.5041	3.2966	3.5277	4.4187	2.5651	3.7849	3.1163	1.7821		1.7800	3.7995	4.3572	3.7774	5.0358	5.1522	4.3318
H14	2.8105	2.1869	3.5016	1.0972	2.7710	3.8915	4.4881	5.2880	3.1651	3.8142	2.6096	1.7831	1.7800		3.1245	3.7773	2.5475	5.7841	5.9254	5.5286
H15	3.5032	2.1901	2.7596	2.7877	1.0967	2.5438	3.8962	3.8599	4.3484	3.7835	3.8075	2.5843	3.7995	3.1245		1.7821	1.7830	4.1707	4.1495	4.6740
H16	2.7753	2.1963	2.7965	3.5041	1.0971	3.2978	3.5254	4.4187	3.7850	2.5653	3.1157	3.7995	4.3572	3.7773	1.7821		1.7800	5.0327	4.3310	5.1553
H17	2.8105	2.1870	3.5014	2.7711	1.0972	3.8921	4.4871	5.2880	3.8141	3.1655	2.6093	3.1246	3.7774	2.5475	1.7830	1.7800		5.7826	5.5279	5.9273
H18	5.7905	4.5038	3.2908	4.7899	4.7881	2.0670	3.7089	1.1022	5.9755	5.9740	6.6613	4.1729	5.0358	5.7841	4.1707	5.0327	5.7826		1.8024	1.8023
H19	5.0628	4.1068	2.6535	4.9209	4.4354	2.1375	2.5905	1.1056	5.2590	4.9472	6.0529	4.6730	5.1522	5.9254	4.1495	4.3310	5.5279	1.8024		1.7902
H20	5.0668	4.1094	2.6573	4.4361	4.9231	2.1374	2.5975	1.1056	4.9517	5.2632	6.0565	4.1487	4.3318	5.5286	4.6740	5.1553	5.9273	1.8023	1.7902

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	108.469	C1	C2	C4	110.418
C1	C2	C5	110.414	C2	C1	H9	110.528
C2	C1	H10	110.524	C2	C1	H11	110.058
C2	C3	O6	109.174	C2	C3	O7	127.625
C2	C4	H12	110.263	C2	C4	H13	110.729
C2	C4	H14	109.987	C2	C5	H15	110.263
C2	C5	H16	110.728	C2	C5	H17	109.988
C3	C2	C4	108.872	C3	C2	C5	108.853
C3	O6	C8	109.891	C4	C2	C5	109.772
O6	C3	O7	123.201	O6	C8	H18	106.373
O6	C8	H19	111.727	O6	C8	H20	111.716
H9	C1	H10	108.308	H9	C1	H11	108.681
H10	C1	H11	108.684	H12	C4	H13	108.651
H12	C4	H14	108.729	H13	C4	H14	108.428
H15	C5	H16	108.652	H15	C5	H17	108.728
H16	C5	H17	108.428	H18	C8	H19	109.446
H18	C8	H20	109.436	H19	C8	H20	108.111

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.227
2	C	0.020
3	C	0.214
4	C	-0.228
5	C	-0.228
6	O	-0.183
7	O	-0.224
8	C	-0.134
9	H	0.081
10	H	0.081
11	H	0.076
12	H	0.084
13	H	0.077
14	H	0.077
15	H	0.084
16	H	0.077
17	H	0.077
18	H	0.092
19	H	0.091
20	H	0.091

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

	x	y	z	Total
	0.052	-0.950	0.001	0.952
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.661	-0.968	0.001
y	-0.968	-49.908	0.000
z	0.001	0.000	-45.237

Traceless
	x	y	z
x	5.912	-0.968	0.001
y	-0.968	-6.459	0.000
z	0.001	0.000	0.547

Polar
3z²-r²	1.095
x²-y²	8.247
xy	-0.968
xz	0.001
yz	0.000

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

	x	y	z
x	6.857	-0.156	-0.000
y	-0.156	5.683	-0.000
z	-0.000	-0.000	4.448

<r²> (average value of r²) Å²

<r²>	302.627
(<r²>)^1/2	17.396

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

using model chemistry: B1B95/STO-3G

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: B1B95/STO-3G

States and conformations

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