CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-71.156325
Energy at 298.15K	-71.170190
HF Energy	-71.156325
Nuclear repulsion energy	227.237969

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 HF/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3332	3041	25.39
2	A	3301	3012	36.38
3	A	3269	2983	64.74
4	A	3263	2978	24.94
5	A	3259	2974	22.62
6	A	3246	2962	91.18
7	A	3232	2949	23.55
8	A	3229	2946	17.27
9	A	3194	2914	45.66
10	A	3158	2882	36.15
11	A	3148	2873	15.68
12	A	3146	2871	54.33
13	A	1814	1655	275.48
14	A	1658	1513	27.86
15	A	1641	1497	10.97
16	A	1638	1495	9.28
17	A	1633	1490	7.02
18	A	1631	1488	0.08
19	A	1626	1483	0.09
20	A	1622	1481	8.80
21	A	1618	1476	0.02
22	A	1596	1456	6.88
23	A	1574	1436	9.08
24	A	1548	1412	5.65
25	A	1541	1406	8.15
26	A	1438	1313	108.61
27	A	1375	1255	8.50
28	A	1353	1235	1.71
29	A	1316	1201	203.68
30	A	1287	1175	234.33
31	A	1270	1159	3.36
32	A	1158	1056	13.84
33	A	1153	1052	0.28
34	A	1071	978	0.02
35	A	1064	971	22.04
36	A	1030	940	5.40
37	A	1026	936	2.33
38	A	921	840	8.68
39	A	828	756	4.17
40	A	823	751	13.57
41	A	618	564	8.42
42	A	523	478	4.67
43	A	403	368	2.10
44	A	377	344	11.04
45	A	359	327	0.18
46	A	331	302	12.44
47	A	300	274	5.96
48	A	274	250	0.02
49	A	264	241	3.37
50	A	214	195	0.70
51	A	201	184	4.17
52	A	148	135	1.50
53	A	122	112	3.77
54	A	47	43	1.36

Unscaled Zero Point Vibrational Energy (zpe) 40604.1 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 37051.3 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 HF/CEP-121G

A	B	C
0.10369	0.04889	0.04308

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

Geometric Data calculated at HF/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.950	1.110	-0.001
C2	-0.987	-0.098	-0.000
C3	0.457	0.412	-0.000
C4	-1.208	-0.963	-1.269
C5	-1.207	-0.960	1.271
O6	1.376	-0.593	-0.000
O7	0.803	1.589	-0.000
C8	2.792	-0.262	0.000
H9	-1.802	1.732	-0.878
H10	-1.802	1.734	0.873
H11	-2.976	0.752	-0.001
H12	-0.545	-1.820	-1.279
H13	-1.036	-0.384	-2.173
H14	-2.234	-1.317	-1.290
H15	-0.545	-1.817	1.284
H16	-1.035	-0.378	2.174
H17	-2.234	-1.314	1.293
H18	3.303	-1.212	0.003
H19	3.039	0.314	0.883
H20	3.041	0.309	-0.885

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		1.5443	2.5065	2.5404	2.5404	3.7370	2.7947	4.9368	1.0845	1.0845	1.0868	3.4915	2.7899	2.7621	3.4915	2.7898	2.7623	5.7433	5.1289	5.1312
C2	1.5443		1.5314	1.5518	1.5518	2.4148	2.4594	3.7830	2.1864	2.1864	2.1633	2.1908	2.1925	2.1694	2.1908	2.1925	2.1695	4.4325	4.1421	4.1437
C3	2.5065	1.5314		2.5041	2.5037	1.3617	1.2269	2.4302	2.7599	2.7597	3.4505	2.7608	2.7537	3.4489	2.7604	2.7531	3.4487	3.2763	2.7303	2.7326
C4	2.5404	1.5518	2.5041		2.5405	2.9024	3.4877	4.2547	2.7868	3.4948	2.7710	1.0833	1.0872	1.0863	2.7724	3.4966	2.7824	4.6934	4.9288	4.4510
C5	2.5404	1.5518	2.5037	2.5405		2.9030	3.4862	4.2545	3.4949	2.7868	2.7710	2.7724	3.4966	2.7824	1.0833	1.0872	1.0863	4.6922	4.4501	4.9299
O6	3.7370	2.4148	1.3617	2.9024	2.9030		2.2558	1.4542	4.0345	4.0348	4.5560	2.6145	3.2532	3.9018	2.6152	3.2543	3.9023	2.0236	2.0895	2.0894
O7	2.7947	2.4594	1.2269	3.4877	3.4862	2.2558		2.7167	2.7530	2.7517	3.8711	3.8828	3.4634	4.3969	3.8813	3.4607	4.3958	3.7538	2.7209	2.7253
C8	4.9368	3.7830	2.4302	4.2547	4.2545	1.4542	2.7167		5.0847	5.0846	5.8572	3.8997	4.4037	5.2958	3.8994	4.4034	5.2956	1.0785	1.0819	1.0819
H9	1.0845	2.1864	2.7599	2.7868	3.4949	4.0345	2.7530	5.0847		1.7507	1.7624	3.7889	2.5964	3.1065	4.3409	3.7883	3.7647	5.9585	5.3429	5.0476
H10	1.0845	2.1864	2.7597	3.4948	2.7868	4.0348	2.7517	5.0846	1.7507		1.7625	4.3409	3.7884	3.7645	3.7888	2.5963	3.1066	5.9578	5.0451	5.3455
H11	1.0868	2.1633	3.4505	2.7710	2.7710	4.5560	3.8711	5.8572	1.7624	1.7625		3.7632	3.1267	2.5482	3.7632	3.1266	2.5484	6.5795	6.0957	6.0978
H12	3.4915	2.1908	2.7608	1.0833	2.7724	2.6145	3.8828	3.8997	3.7889	4.3409	3.7632		1.7611	1.7622	2.5634	3.7743	3.1186	4.1022	4.6985	4.1890
H13	2.7899	2.1925	2.7537	1.0872	3.4966	3.2532	3.4634	4.4037	2.5964	3.7884	3.1267	1.7611		1.7573	3.7743	4.3471	3.7836	4.9242	5.1408	4.3307
H14	2.7621	2.1694	3.4489	1.0863	2.7824	3.9018	4.3969	5.2958	3.1065	3.7645	2.5482	1.7622	1.7573		3.1188	3.7836	2.5828	5.6875	5.9318	5.5346
H15	3.4915	2.1908	2.7604	2.7724	1.0833	2.6152	3.8813	3.8994	4.3409	3.7888	3.7632	2.5634	3.7743	3.1188		1.7612	1.7622	4.1007	4.1887	4.6989
H16	2.7898	2.1925	2.7531	3.4966	1.0872	3.2543	3.4607	4.4034	3.7883	2.5963	3.1266	3.7743	4.3471	3.7836	1.7612		1.7573	4.9223	4.3297	5.1423
H17	2.7623	2.1695	3.4487	2.7824	1.0863	3.9023	4.3958	5.2956	3.7647	3.1066	2.5484	3.1186	3.7836	2.5828	1.7622	1.7573		5.6864	5.5337	5.9329
H18	5.7433	4.4325	3.2763	4.6934	4.6922	2.0236	3.7538	1.0785	5.9585	5.9578	6.5795	4.1022	4.9242	5.6875	4.1007	4.9223	5.6864		1.7802	1.7802
H19	5.1289	4.1421	2.7303	4.9288	4.4501	2.0895	2.7209	1.0819	5.3429	5.0451	6.0957	4.6985	5.1408	5.9318	4.1887	4.3297	5.5337	1.7802		1.7678
H20	5.1312	4.1437	2.7326	4.4510	4.9299	2.0894	2.7253	1.0819	5.0476	5.3455	6.0978	4.1890	4.3307	5.5346	4.6989	5.1423	5.9329	1.7802	1.7678

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	109.163	C1	C2	C4	110.272
C1	C2	C5	110.270	C2	C1	H9	111.344
C2	C1	H10	111.346	C2	C1	H11	109.378
C2	C3	O6	113.037	C2	C3	O7	125.799
C2	C4	H12	111.239	C2	C4	H13	111.144
C2	C4	H14	109.372	C2	C5	H15	111.235
C2	C5	H16	111.142	C2	C5	H17	109.374
C3	C2	C4	108.618	C3	C2	C5	108.590
C3	O6	C8	119.282	C4	C2	C5	109.885
O6	C3	O7	121.164	O6	C8	H18	105.099
O6	C8	H19	110.083	O6	C8	H20	110.074
H9	C1	H10	107.632	H9	C1	H11	108.524
H10	C1	H11	108.527	H12	C4	H13	108.464
H12	C4	H14	108.631	H13	C4	H14	107.898
H15	C5	H16	108.468	H15	C5	H17	108.629
H16	C5	H17	107.899	H18	C8	H19	110.978
H18	C8	H20	110.972	H19	C8	H20	109.562

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.486
2	C	0.162
3	C	0.307
4	C	-0.526
5	C	-0.526
6	O	-0.414
7	O	-0.307
8	C	-0.197
9	H	0.164
10	H	0.164
11	H	0.150
12	H	0.183
13	H	0.157
14	H	0.158
15	H	0.183
16	H	0.157
17	H	0.158
18	H	0.172
19	H	0.170
20	H	0.170

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

	x	y	z	Total
	0.061	-2.193	0.002	2.194
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.369	-2.105	0.002
y	-2.105	-57.946	0.000
z	0.002	0.000	-49.395

Traceless
	x	y	z
x	11.302	-2.105	0.002
y	-2.105	-12.065	0.000
z	0.002	0.000	0.763

Polar
3z²-r²	1.526
x²-y²	15.578
xy	-2.105
xz	0.002
yz	0.000

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

	x	y	z
x	10.881	-0.073	-0.000
y	-0.073	10.246	-0.000
z	-0.000	-0.000	9.077

<r²> (average value of r²) Å²

<r²>	247.905
(<r²>)^1/2	15.745

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

using model chemistry: HF/CEP-121G

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: HF/CEP-121G

States and conformations

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