CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-386.025698
Energy at 298.15K
HF Energy	-386.025698
Nuclear repulsion energy	409.747984

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 B1B95/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3240	3090	10.73
2	A	3193	3046	18.47
3	A	3181	3034	31.19
4	A	3180	3033	5.68
5	A	3177	3030	16.72
6	A	3171	3024	28.61
7	A	3159	3012	27.01
8	A	3157	3011	12.46
9	A	3103	2959	23.76
10	A	3081	2939	23.10
11	A	3073	2931	14.45
12	A	3072	2930	31.43
13	A	1753	1672	173.97
14	A	1563	1491	33.84
15	A	1546	1474	16.96
16	A	1543	1471	10.45
17	A	1540	1468	4.93
18	A	1537	1466	0.48
19	A	1529	1459	0.23
20	A	1523	1452	10.44
21	A	1522	1452	0.74
22	A	1494	1424	15.97
23	A	1468	1400	10.96
24	A	1445	1378	9.96
25	A	1437	1370	11.33
26	A	1346	1284	50.49
27	A	1292	1232	8.40
28	A	1265	1206	2.93
29	A	1217	1161	251.13
30	A	1197	1142	83.42
31	A	1175	1121	0.47
32	A	1080	1030	9.84
33	A	1075	1025	0.36
34	A	1006	959	7.13
35	A	999	953	0.11
36	A	977	932	4.66
37	A	971	926	2.19
38	A	880	840	11.13
39	A	797	760	3.44
40	A	768	732	6.01
41	A	593	566	3.25
42	A	500	477	3.07
43	A	375	358	1.40
44	A	358	341	10.30
45	A	341	325	0.26
46	A	319	304	9.81
47	A	290	277	4.02
48	A	269	256	0.01
49	A	254	242	2.24
50	A	223	213	0.48
51	A	196	187	3.07
52	A	131	125	4.21
53	A	61	59	0.48
54	A	16i	15i	0.16

Unscaled Zero Point Vibrational Energy (zpe) 38812.9 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 37015.9 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 B1B95/6-31G

A	B	C
0.10448	0.04993	0.04378

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

Geometric Data calculated at B1B95/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.917	1.117	-0.000
C2	0.979	-0.090	0.000
C3	-0.452	0.405	0.000
C4	1.204	-0.951	1.256
C5	1.204	-0.951	-1.256
O6	-1.350	-0.628	0.000
O7	-0.817	1.581	0.000
C8	-2.759	-0.257	-0.000
H9	1.751	1.740	0.880
H10	1.751	1.740	-0.881
H11	2.955	0.776	-0.001
H12	0.522	-1.802	1.269
H13	1.050	-0.365	2.167
H14	2.232	-1.323	1.261
H15	0.521	-1.802	-1.268
H16	1.049	-0.365	-2.167
H17	2.232	-1.323	-1.262
H18	-3.300	-1.198	-0.008
H19	-2.991	0.338	-0.883
H20	-2.994	0.325	0.891

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		1.5287	2.4735	2.5221	2.5221	3.7039	2.7733	4.8734	1.0917	1.0917	1.0929	3.4750	2.7646	2.7645	3.4749	2.7644	2.7644	5.7073	5.0470	5.0539
C2	1.5287		1.5145	1.5391	1.5392	2.3905	2.4535	3.7415	2.1728	2.1728	2.1579	2.1790	2.1851	2.1633	2.1790	2.1851	2.1634	4.4200	4.0894	4.0931
C3	2.4735	1.5145		2.4819	2.4816	1.3692	1.2309	2.4000	2.7220	2.7220	3.4275	2.7256	2.7465	3.4325	2.7254	2.7461	3.4324	3.2682	2.6889	2.6949
C4	2.5221	1.5391	2.4819		2.5127	2.8649	3.4745	4.2148	2.7712	3.4793	2.7618	1.0911	1.0933	1.0934	2.7507	3.4761	2.7450	4.6847	4.8822	4.4033
C5	2.5221	1.5392	2.4816	2.5127		2.8643	3.4743	4.2141	3.4793	2.7709	2.7619	2.7508	3.4762	2.7450	1.0911	1.0933	1.0934	4.6799	4.4036	4.8846
O6	3.7039	2.3905	1.3692	2.8649	2.8643		2.2723	1.4565	4.0000	3.9998	4.5288	2.5478	3.2442	3.8611	2.5472	3.2434	3.8607	2.0313	2.0987	2.0987
O7	2.7733	2.4535	1.2309	3.4745	3.4743	2.2723		2.6736	2.7195	2.7196	3.8574	3.8527	3.4592	4.3955	3.8526	3.4589	4.3954	3.7263	2.6552	2.6664
C8	4.8734	3.7415	2.4000	4.2148	4.2141	1.4565	2.6736		5.0102	5.0098	5.8068	3.8414	4.3834	5.2571	3.8407	4.3821	5.2565	1.0853	1.0898	1.0898
H9	1.0917	2.1728	2.7220	2.7712	3.4793	4.0000	2.7195	5.0102		1.7619	1.7764	3.7691	2.5644	3.1237	4.3215	3.7695	3.7685	5.9103	5.2499	4.9519
H10	1.0917	2.1728	2.7220	3.4793	2.7709	3.9998	2.7196	5.0098	1.7619		1.7765	4.3215	3.7697	3.7684	3.7688	2.5640	3.1233	5.9077	4.9443	5.2589
H11	1.0929	2.1579	3.4275	2.7618	2.7619	4.5288	3.8574	5.8068	1.7764	1.7765		3.7656	3.1030	2.5534	3.7657	3.1031	2.5535	6.5594	6.0273	6.0330
H12	3.4750	2.1790	2.7256	1.0911	2.7508	2.5478	3.8527	3.8414	3.7691	4.3215	3.7656		1.7746	1.7765	2.5375	3.7610	3.0916	4.0742	4.6418	4.1265
H13	2.7646	2.1851	2.7465	1.0933	3.4762	3.2442	3.4592	4.3834	2.5644	3.7697	3.1030	1.7746		1.7706	3.7610	4.3332	3.7507	4.9340	5.1112	4.2968
H14	2.7645	2.1633	3.4325	1.0934	2.7450	3.8611	4.3955	5.2571	3.1237	3.7684	2.5534	1.7765	1.7706		3.0916	3.7507	2.5229	5.6773	5.8853	5.4928
H15	3.4749	2.1790	2.7254	2.7507	1.0911	2.5472	3.8526	3.8407	4.3215	3.7688	3.7657	2.5375	3.7610	3.0916		1.7747	1.7765	4.0686	4.1302	4.6413
H16	2.7644	2.1851	2.7461	3.4761	1.0933	3.2434	3.4589	4.3821	3.7695	2.5640	3.1031	3.7610	4.3332	3.7507	1.7747		1.7706	4.9261	4.2966	5.1157
H17	2.7644	2.1634	3.4324	2.7450	1.0934	3.8607	4.3954	5.2565	3.7685	3.1233	2.5535	3.0916	3.7507	2.5229	1.7765	1.7706		5.6733	5.4932	5.8872
H18	5.7073	4.4200	3.2682	4.6847	4.6799	2.0313	3.7263	1.0853	5.9103	5.9077	6.5594	4.0742	4.9340	5.6773	4.0686	4.9261	5.6733		1.7945	1.7943
H19	5.0470	4.0894	2.6889	4.8822	4.4036	2.0987	2.6552	1.0898	5.2499	4.9443	6.0273	4.6418	5.1112	5.8853	4.1302	4.2966	5.4932	1.7945		1.7737
H20	5.0539	4.0931	2.6949	4.4033	4.8846	2.0987	2.6664	1.0898	4.9519	5.2589	6.0330	4.1265	4.2968	5.4928	4.6413	5.1157	5.8872	1.7943	1.7737

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	108.741	C1	C2	C4	110.598
C1	C2	C5	110.589	C2	C1	H9	110.934
C2	C1	H10	110.933	C2	C1	H11	109.685
C2	C3	O6	111.893	C2	C3	O7	126.361
C2	C4	H12	110.725	C2	C4	H13	111.076
C2	C4	H14	109.356	C2	C5	H15	110.723
C2	C5	H16	111.074	C2	C5	H17	109.352
C3	C2	C4	108.729	C3	C2	C5	108.711
C3	O6	C8	116.249	C4	C2	C5	109.425
O6	C3	O7	121.745	O6	C8	H18	105.163
O6	C8	H19	110.185	O6	C8	H20	110.181
H9	C1	H10	107.594	H9	C1	H11	108.812
H10	C1	H11	108.815	H12	C4	H13	108.662
H12	C4	H14	108.825	H13	C4	H14	108.131
H15	C5	H16	108.666	H15	C5	H17	108.825
H16	C5	H17	108.134	H18	C8	H19	111.186
H18	C8	H20	111.160	H19	C8	H20	108.929

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.421
2	C	-0.129
3	C	0.570
4	C	-0.435
5	C	-0.435
6	O	-0.531
7	O	-0.441
8	C	-0.217
9	H	0.169
10	H	0.169
11	H	0.147
12	H	0.179
13	H	0.160
14	H	0.158
15	H	0.179
16	H	0.160
17	H	0.158
18	H	0.183
19	H	0.188
20	H	0.188

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

	x	y	z	Total
	-0.217	-1.772	-0.001	1.785
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.995	1.753	0.003
y	1.753	-55.520	-0.000
z	0.003	-0.000	-48.478

Traceless
	x	y	z
x	10.004	1.753	0.003
y	1.753	-10.283	-0.000
z	0.003	-0.000	0.279

Polar
3z²-r²	0.558
x²-y²	13.525
xy	1.753
xz	0.003
yz	-0.000

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

	x	y	z
x	11.179	0.126	-0.001
y	0.126	9.934	0.001
z	-0.001	0.001	8.621

<r²> (average value of r²) Å²

<r²>	298.113
(<r²>)^1/2	17.266

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

using model chemistry: B1B95/6-31G

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: B1B95/6-31G

States and conformations

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