CCCBDB calculation results Page

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

Energy calculated at ROHF/cc-pVDZ

	hartrees
Energy at 0K	-383.969470
Energy at 298.15K	-383.983496
HF Energy	-383.969470
Nuclear repulsion energy	413.204126

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 ROHF/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3325	2862	24.56
2	A	3305	2844	29.70
3	A	3280	2823	49.30
4	A	3277	2821	31.21
5	A	3274	2818	0.80
6	A	3263	2808	56.21
7	A	3247	2795	27.23
8	A	3245	2793	13.36
9	A	3216	2768	43.46
10	A	3189	2745	28.82
11	A	3179	2736	12.03
12	A	3176	2734	42.76
13	A	1992	1714	309.94
14	A	1624	1398	39.63
15	A	1605	1381	11.78
16	A	1601	1378	1.94
17	A	1598	1376	6.02
18	A	1590	1369	11.29
19	A	1589	1368	6.24
20	A	1588	1367	0.09
21	A	1583	1363	0.07
22	A	1576	1356	0.04
23	A	1540	1326	11.92
24	A	1516	1305	6.62
25	A	1506	1296	2.96
26	A	1454	1251	201.93
27	A	1360	1171	4.33
28	A	1339	1152	1.38
29	A	1334	1148	213.41
30	A	1300	1119	151.69
31	A	1274	1097	3.07
32	A	1148	988	17.09
33	A	1133	975	0.69
34	A	1100	947	9.99
35	A	1036	892	0.00
36	A	1017	875	2.40
37	A	1013	872	1.69
38	A	953	820	10.88
39	A	859	740	10.90
40	A	858	738	2.33
41	A	634	545	6.42
42	A	533	459	3.68
43	A	407	351	1.59
44	A	395	340	14.08
45	A	366	315	0.31
46	A	345	297	6.63
47	A	314	270	2.96
48	A	281	242	0.03
49	A	278	239	2.38
50	A	217	187	0.73
51	A	216	186	1.99
52	A	174	150	0.06
53	A	131	113	2.43
54	A	47	40	1.10

Unscaled Zero Point Vibrational Energy (zpe) 40699.9 cm^-1
Scaled (by 0.8607) Zero Point Vibrational Energy (zpe) 35030.4 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 ROHF/cc-pVDZ

A	B	C
0.10607	0.05049	0.04458

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

Geometric Data calculated at ROHF/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.906	1.118	-0.003
C2	-0.968	-0.093	-0.000
C3	0.475	0.402	-0.001
C4	-1.199	-0.949	-1.258
C5	-1.199	-0.942	1.262
O6	1.348	-0.599	-0.001
O7	0.811	1.541	-0.001
C8	2.722	-0.255	0.000
H9	-1.745	1.740	-0.885
H10	-1.746	1.745	0.874
H11	-2.945	0.781	-0.003
H12	-0.550	-1.824	-1.269
H13	-1.012	-0.372	-2.167
H14	-2.236	-1.289	-1.286
H15	-0.549	-1.817	1.278
H16	-1.013	-0.360	2.168
H17	-2.236	-1.283	1.292
H18	3.264	-1.196	0.003
H19	2.972	0.327	0.885
H20	2.974	0.322	-0.887

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		1.5317	2.4864	2.5192	2.5192	3.6793	2.7490	4.8270	1.0902	1.0902	1.0923	3.4780	2.7749	2.7480	3.4780	2.7746	2.7484	5.6642	5.0210	5.0227
C2	1.5317		1.5256	1.5389	1.5390	2.3707	2.4151	3.6932	2.1784	2.1784	2.1613	2.1866	2.1854	2.1667	2.1867	2.1854	2.1668	4.3733	4.0600	4.0618
C3	2.4864	1.5256		2.4917	2.4909	1.3284	1.1876	2.3406	2.7392	2.7387	3.4409	2.7592	2.7397	3.4447	2.7582	2.7388	3.4442	3.2142	2.6504	2.6527
C4	2.5192	1.5389	2.4917		2.5200	2.8617	3.4380	4.1755	2.7690	3.4785	2.7596	1.0896	1.0929	1.0922	2.7579	3.4813	2.7728	4.6440	4.8597	4.3781
C5	2.5192	1.5390	2.4909	2.5200		2.8636	3.4352	4.1758	3.4785	2.7690	2.7597	2.7577	3.4814	2.7730	1.0896	1.0929	1.0922	4.6442	4.3763	4.8615
O6	3.6793	2.3707	1.3284	2.8617	2.8636		2.2072	1.4161	3.9779	3.9788	4.5092	2.5901	3.2120	3.8698	2.5918	3.2153	3.8711	2.0067	2.0688	2.0687
O7	2.7490	2.4151	1.1876	3.4380	3.4352	2.2072		2.6231	2.7119	2.7094	3.8314	3.8449	3.4173	4.3530	3.8419	3.4126	4.3509	3.6761	2.6329	2.6369
C8	4.8270	3.6932	2.3406	4.1755	4.1758	1.4161	2.6231		4.9718	4.9721	5.7604	3.8435	4.3191	5.2254	3.8433	4.3201	5.2256	1.0861	1.0883	1.0883
H9	1.0902	2.1784	2.7392	2.7690	3.4785	3.9779	2.7119	4.9718		1.7590	1.7707	3.7786	2.5772	3.0950	4.3310	3.7771	3.7572	5.8739	5.2331	4.9279
H10	1.0902	2.1784	2.7387	3.4785	2.7690	3.9788	2.7094	4.9721	1.7590		1.7707	4.3310	3.7773	3.7567	3.7784	2.5768	3.0954	5.8740	4.9264	5.2348
H11	1.0923	2.1613	3.4409	2.7596	2.7597	4.5092	3.8314	5.7604	1.7707	1.7707		3.7582	3.1221	2.5368	3.7585	3.1218	2.5374	6.5158	6.0003	6.0021
H12	3.4780	2.1866	2.7592	1.0896	2.7577	2.5901	3.8449	3.8435	3.7786	4.3310	3.7582		1.7690	1.7694	2.5470	3.7645	3.1135	4.0687	4.6548	4.1436
H13	2.7749	2.1854	2.7397	1.0929	3.4814	3.2120	3.4173	4.3191	2.5772	3.7773	3.1221	1.7690		1.7652	3.7645	4.3355	3.7805	4.8658	5.0676	4.2442
H14	2.7480	2.1667	3.4447	1.0922	2.7730	3.8698	4.3530	5.2254	3.0950	3.7567	2.5368	1.7694	1.7652		3.1143	3.7805	2.5778	5.6499	5.8697	5.4686
H15	3.4780	2.1867	2.7582	2.7579	1.0896	2.5918	3.8419	3.8433	4.3310	3.7784	3.7585	2.5470	3.7645	3.1143		1.7691	1.7693	4.0684	4.1413	4.6561
H16	2.7746	2.1854	2.7388	3.4813	1.0929	3.2153	3.4126	4.3201	3.7771	2.5768	3.1218	3.7645	4.3355	3.7805	1.7691		1.7652	4.8666	4.2431	5.0697
H17	2.7484	2.1668	3.4442	2.7728	1.0922	3.8711	4.3509	5.2256	3.7572	3.0954	2.5374	3.1135	3.7805	2.5778	1.7693	1.7652		5.6498	5.4668	5.8715
H18	5.6642	4.3733	3.2142	4.6440	4.6442	2.0067	3.6761	1.0861	5.8739	5.8740	6.5158	4.0687	4.8658	5.6499	4.0684	4.8666	5.6498		1.7840	1.7839
H19	5.0210	4.0600	2.6504	4.8597	4.3763	2.0688	2.6329	1.0883	5.2331	4.9264	6.0003	4.6548	5.0676	5.8697	4.1413	4.2431	5.4668	1.7840		1.7720
H20	5.0227	4.0618	2.6527	4.3781	4.8615	2.0687	2.6369	1.0883	4.9279	5.2348	6.0021	4.1436	4.2442	5.4686	4.6561	5.0697	5.8715	1.7839	1.7720

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	108.837	C1	C2	C4	110.255
C1	C2	C5	110.250	C2	C1	H9	111.255
C2	C1	H10	111.257	C2	C1	H11	109.771
C2	C3	O6	112.153	C2	C3	O7	125.319
C2	C4	H12	111.442	C2	C4	H13	111.140
C2	C4	H14	109.705	C2	C5	H15	111.435
C2	C5	H16	111.136	C2	C5	H17	109.710
C3	C2	C4	108.796	C3	C2	C5	108.744
C3	O6	C8	117.011	C4	C2	C5	109.919
O6	C3	O7	122.528	O6	C8	H18	105.885
O6	C8	H19	110.711	O6	C8	H20	110.705
H9	C1	H10	107.558	H9	C1	H11	108.447
H10	C1	H11	108.454	H12	C4	H13	108.292
H12	C4	H14	108.378	H13	C4	H14	107.768
H15	C5	H16	108.298	H15	C5	H17	108.375
H16	C5	H17	107.771	H18	C8	H19	110.264
H18	C8	H20	110.254	H19	C8	H20	108.999

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.084
2	C	-0.522
3	C	0.526
4	C	0.050
5	C	0.049
6	O	-0.442
7	O	-0.368
8	C	0.175
9	H	0.038
10	H	0.038
11	H	0.023
12	H	0.045
13	H	0.033
14	H	0.032
15	H	0.045
16	H	0.033
17	H	0.032
18	H	0.046
19	H	0.042
20	H	0.042

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

	x	y	z	Total
	0.125	-1.901	0.002	1.905
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.762	-1.805	0.002
y	-1.805	-55.681	0.001
z	0.002	0.001	-49.102

Traceless
	x	y	z
x	8.630	-1.805	0.002
y	-1.805	-9.250	0.001
z	0.002	0.001	0.620

Polar
3z²-r²	1.240
x²-y²	11.919
xy	-1.805
xz	0.002
yz	0.001

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	295.121
(<r²>)^1/2	17.179

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

using model chemistry: ROHF/cc-pVDZ

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: ROHF/cc-pVDZ

States and conformations

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