CCCBDB calculation results Page

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

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-384.049634
Energy at 298.15K
HF Energy	-384.049634
Nuclear repulsion energy	404.229272

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 BLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3098	3081	14.99
2	A	3070	3053	29.92
3	A	3066	3049	1.25
4	A	3053	3036	28.50
5	A	3051	3034	21.10
6	A	3050	3033	31.86
7	A	3033	3016	25.04
8	A	3030	3014	11.32
9	A	2990	2973	23.69
10	A	2986	2970	25.08
11	A	2976	2960	12.23
12	A	2974	2957	28.96
13	A	1676	1666	107.80
14	A	1551	1542	17.57
15	A	1529	1521	15.77
16	A	1529	1520	7.12
17	A	1525	1517	0.11
18	A	1523	1515	6.38
19	A	1515	1507	0.36
20	A	1507	1498	0.00
21	A	1503	1495	7.56
22	A	1442	1434	7.40
23	A	1430	1422	7.35
24	A	1409	1401	7.60
25	A	1398	1391	7.56
26	A	1261	1254	1.05
27	A	1232	1225	5.76
28	A	1206	1200	5.10
29	A	1135	1129	0.45
30	A	1117	1110	0.02
31	A	1093	1087	252.20
32	A	1051	1045	0.24
33	A	1042	1037	92.43
34	A	985	979	0.20
35	A	939	933	1.39
36	A	920	915	1.68
37	A	914	909	9.24
38	A	811	807	9.63
39	A	735	731	4.76
40	A	727	723	2.39
41	A	559	555	0.75
42	A	476	474	2.70
43	A	368	366	0.66
44	A	347	345	5.78
45	A	332	330	1.91
46	A	309	307	13.76
47	A	286	285	3.45
48	A	276	275	0.11
49	A	248	247	1.72
50	A	217	216	0.04
51	A	191	190	1.44
52	A	125	124	3.16
53	A	58	58	0.24
54	A	57i	57i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37406.4 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 37200.6 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 BLYP/3-21G

A	B	C
0.10106	0.04889	0.04276

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

Geometric Data calculated at BLYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.956	1.127	-0.000
C2	0.997	-0.092	0.000
C3	-0.450	0.432	-0.000
C4	1.202	-0.968	1.278
C5	1.203	-0.968	-1.278
O6	-1.347	-0.657	-0.000
O7	-0.832	1.610	-0.000
C8	-2.789	-0.251	0.000
H9	1.784	1.751	0.891
H10	1.784	1.751	-0.891
H11	3.003	0.780	-0.000
H12	0.463	-1.781	1.293
H13	1.081	-0.358	2.189
H14	2.219	-1.395	1.275
H15	0.463	-1.782	-1.292
H16	1.081	-0.358	-2.188
H17	2.220	-1.395	-1.274
H18	-3.338	-1.200	-0.009
H19	-3.021	0.353	-0.890
H20	-3.025	0.338	0.899

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		1.5504	2.5047	2.5669	2.5670	3.7542	2.8296	4.9416	1.1013	1.1013	1.1022	3.5154	2.7856	2.8379	3.5154	2.7857	2.8378	5.7834	5.1151	5.1233
C2	1.5504		1.5391	1.5630	1.5630	2.4116	2.4980	3.7900	2.1923	2.1923	2.1863	2.1935	2.2062	2.1948	2.1935	2.2062	2.1948	4.4752	4.1397	4.1442
C3	2.5047	1.5391		2.5145	2.5146	1.4107	1.2383	2.4369	2.7429	2.7429	3.4701	2.7203	2.7850	3.4767	2.7205	2.7850	3.4768	3.3174	2.7217	2.7293
C4	2.5669	1.5630	2.5145		2.5553	2.8688	3.5236	4.2521	2.8070	3.5260	2.8157	1.0995	1.1032	1.1029	2.7952	3.5216	2.7803	4.7255	4.9276	4.4410
C5	2.5670	1.5630	2.5146	2.5553		2.8686	3.5237	4.2521	3.5260	2.8071	2.8157	2.7953	3.5216	2.7802	1.0995	1.1032	1.1029	4.7205	4.4426	4.9313
O6	3.7542	2.4116	1.4107	2.8688	2.8686		2.3246	1.4982	4.0488	4.0488	4.5808	2.4919	3.2825	3.8586	2.4918	3.2821	3.8586	2.0641	2.1481	2.1481
O7	2.8296	2.4980	1.2383	3.5236	3.5237	2.3246		2.7009	2.7667	2.7667	3.9231	3.8528	3.5097	4.4680	3.8530	3.5098	4.4681	3.7653	2.6764	2.6904
C8	4.9416	3.7900	2.4369	4.2521	4.2521	1.4982	2.7009		5.0709	5.0709	5.8828	3.8191	4.4473	5.2933	3.8193	4.4472	5.2934	1.0962	1.1002	1.1003
H9	1.1013	2.1923	2.7429	2.8070	3.5260	4.0488	2.7667	5.0709		1.7819	1.7949	3.7923	2.5735	3.1990	4.3574	3.7978	3.8438	5.9794	5.3112	5.0124
H10	1.1013	2.1923	2.7429	3.5260	2.8071	4.0488	2.7667	5.0709	1.7819		1.7949	4.3574	3.7977	3.8439	3.7924	2.5737	3.1989	5.9766	5.0039	5.3224
H11	1.1022	2.1863	3.4701	2.8157	2.8157	4.5808	3.9231	5.8828	1.7949	1.7949		3.8316	3.1267	2.6398	3.8315	3.1268	2.6397	6.6428	6.1039	6.1105
H12	3.5154	2.1935	2.7203	1.0995	2.7953	2.4919	3.8528	3.8191	3.7923	4.3574	3.8316		1.7922	1.7988	2.5846	3.8111	3.1344	4.0596	4.6318	4.1000
H13	2.7856	2.2062	2.7850	1.1032	3.5216	3.2825	3.5097	4.4473	2.5735	3.7977	3.1267	1.7922		1.7911	3.8111	4.3770	3.7901	5.0070	5.1774	4.3597
H14	2.8379	2.1948	3.4767	1.1029	2.7802	3.8586	4.4680	5.2933	3.1990	3.8439	2.6398	1.7988	1.7911		3.1341	3.7901	2.5490	5.7075	5.9332	5.5363
H15	3.5154	2.1935	2.7205	2.7952	1.0995	2.4918	3.8530	3.8193	4.3574	3.7924	3.8315	2.5846	3.8111	3.1341		1.7922	1.7988	4.0538	4.1058	4.6323
H16	2.7857	2.2062	2.7850	3.5216	1.1032	3.2821	3.5098	4.4472	3.7978	2.5737	3.1268	3.8111	4.3770	3.7901	1.7922		1.7911	4.9987	4.3610	5.1842
H17	2.8378	2.1948	3.4768	2.7803	1.1029	3.8586	4.4681	5.2934	3.8438	3.1989	2.6397	3.1344	3.7901	2.5490	1.7988	1.7911		5.7035	5.5380	5.9359
H18	5.7834	4.4752	3.3174	4.7255	4.7205	2.0641	3.7653	1.0962	5.9794	5.9766	6.6428	4.0596	5.0070	5.7075	4.0538	4.9987	5.7035		1.8133	1.8130
H19	5.1151	4.1397	2.7217	4.9276	4.4426	2.1481	2.6764	1.1002	5.3112	5.0039	6.1039	4.6318	5.1774	5.9332	4.1058	4.3610	5.5380	1.8133		1.7886
H20	5.1233	4.1442	2.7293	4.4410	4.9313	2.1481	2.6904	1.1003	5.0124	5.3224	6.1105	4.1000	4.3597	5.5363	4.6323	5.1842	5.9359	1.8130	1.7886

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	108.332	C1	C2	C4	111.071
C1	C2	C5	111.071	C2	C1	H9	110.381
C2	C1	H10	110.381	C2	C1	H11	109.866
C2	C3	O6	109.611	C2	C3	O7	127.831
C2	C4	H12	109.719	C2	C4	H13	110.495
C2	C4	H14	109.621	C2	C5	H15	109.718
C2	C5	H16	110.494	C2	C5	H17	109.621
C3	C2	C4	108.305	C3	C2	C5	108.310
C3	O6	C8	113.772	C4	C2	C5	109.659
O6	C3	O7	122.558	O6	C8	H18	104.351
O6	C8	H19	110.587	O6	C8	H20	110.583
H9	C1	H10	107.992	H9	C1	H11	109.090
H10	C1	H11	109.089	H12	C4	H13	108.904
H12	C4	H14	109.519	H13	C4	H14	108.559
H15	C5	H16	108.905	H15	C5	H17	109.520
H16	C5	H17	108.560	H18	C8	H19	111.292
H18	C8	H20	111.258	H19	C8	H20	108.739

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.470
2	C	-0.232
3	C	0.669
4	C	-0.477
5	C	-0.477
6	O	-0.448
7	O	-0.459
8	C	-0.331
9	H	0.184
10	H	0.184
11	H	0.168
12	H	0.193
13	H	0.177
14	H	0.175
15	H	0.193
16	H	0.177
17	H	0.175
18	H	0.196
19	H	0.202
20	H	0.202

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

	x	y	z	Total
	-0.361	-1.380	0.000	1.426
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.028	1.448	0.001
y	1.448	-54.660	0.001
z	0.001	0.001	-48.903

Traceless
	x	y	z
x	8.753	1.448	0.001
y	1.448	-8.694	0.001
z	0.001	0.001	-0.058

Polar
3z²-r²	-0.117
x²-y²	11.631
xy	1.448
xz	0.001
yz	0.001

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

	x	y	z
x	11.583	0.169	-0.001
y	0.169	9.647	0.000
z	-0.001	0.000	8.447

<r²> (average value of r²) Å²

<r²>	304.620
(<r²>)^1/2	17.453

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

using model chemistry: BLYP/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: BLYP/3-21G

States and conformations

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