CCCBDB calculation results Page

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

Energy calculated at ROHF/6-31G(2df,p)

	hartrees
Energy at 0K	-383.984066
Energy at 298.15K	-383.998061
HF Energy	-383.984066
Nuclear repulsion energy	413.894390

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3298	3298	26.60
2	A	3282	3282	28.93
3	A	3265	3265	51.74
4	A	3262	3262	30.91
5	A	3258	3258	0.94
6	A	3248	3248	58.56
7	A	3233	3233	24.89
8	A	3231	3231	12.28
9	A	3202	3202	40.22
10	A	3181	3181	26.30
11	A	3171	3171	10.37
12	A	3169	3169	38.77
13	A	1988	1988	280.55
14	A	1642	1642	28.19
15	A	1626	1626	10.51
16	A	1622	1622	1.83
17	A	1619	1619	4.64
18	A	1612	1612	5.14
19	A	1610	1610	7.85
20	A	1609	1609	0.00
21	A	1604	1604	0.17
22	A	1598	1598	0.05
23	A	1558	1558	11.21
24	A	1531	1531	3.88
25	A	1523	1523	2.93
26	A	1452	1452	186.31
27	A	1363	1363	1.72
28	A	1342	1342	166.99
29	A	1341	1341	1.13
30	A	1308	1308	196.61
31	A	1291	1291	3.13
32	A	1155	1155	15.68
33	A	1141	1141	0.59
34	A	1105	1105	8.35
35	A	1046	1046	0.01
36	A	1017	1017	1.88
37	A	1013	1013	1.75
38	A	951	951	10.73
39	A	864	864	10.50
40	A	855	855	2.21
41	A	631	631	6.07
42	A	532	532	3.36
43	A	405	405	1.45
44	A	392	392	13.72
45	A	364	364	0.31
46	A	343	343	6.55
47	A	312	312	2.64
48	A	281	281	0.01
49	A	276	276	2.11
50	A	220	220	0.68
51	A	214	214	1.98
52	A	173	173	0.04
53	A	130	130	2.15
54	A	44	44	1.12

Unscaled Zero Point Vibrational Energy (zpe) 40751.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 40751.0 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/6-31G(2df,p)

A	B	C
0.10640	0.05056	0.04467

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

Geometric Data calculated at ROHF/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.903	1.120	-0.004
C2	-0.965	-0.092	-0.000
C3	0.479	0.401	-0.001
C4	-1.201	-0.948	-1.257
C5	-1.201	-0.940	1.263
O6	1.349	-0.599	-0.001
O7	0.811	1.537	-0.001
C8	2.718	-0.256	0.000
H9	-1.743	1.736	-0.881
H10	-1.743	1.742	0.869
H11	-2.935	0.784	-0.003
H12	-0.559	-1.820	-1.268
H13	-1.015	-0.376	-2.161
H14	-2.234	-1.283	-1.282
H15	-0.559	-1.811	1.280
H16	-1.016	-0.361	2.163
H17	-2.234	-1.275	1.290
H18	3.260	-1.191	0.003
H19	2.968	0.323	0.879
H20	2.970	0.319	-0.882

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	2.4879	2.5175	2.5175	3.6773	2.7458	4.8212	1.0838	1.0838	1.0860	3.4710	2.7707	2.7415	3.4710	2.7704	2.7420	5.6564	5.0134	5.0150
C2	1.5317		1.5262	1.5391	1.5392	2.3688	2.4102	3.6873	2.1731	2.1731	2.1559	2.1821	2.1805	2.1612	2.1821	2.1805	2.1614	4.3663	4.0515	4.0535
C3	2.4879	1.5262		2.4943	2.4934	1.3247	1.1835	2.3334	2.7378	2.7373	3.4360	2.7600	2.7396	3.4404	2.7588	2.7384	3.4398	3.2044	2.6407	2.6431
C4	2.5175	1.5391	2.4943		2.5195	2.8639	3.4356	4.1739	2.7643	3.4712	2.7531	1.0832	1.0865	1.0857	2.7558	3.4751	2.7672	4.6424	4.8538	4.3752
C5	2.5175	1.5392	2.4934	2.5195		2.8662	3.4321	4.1743	3.4713	2.7642	2.7533	2.7556	3.4752	2.7674	1.0833	1.0865	1.0857	4.6430	4.3729	4.8559
O6	3.6773	2.3688	1.3247	2.8639	2.8662		2.2018	1.4118	3.9728	3.9740	4.5016	2.5957	3.2105	3.8656	2.5978	3.2144	3.8672	2.0014	2.0605	2.0605
O7	2.7458	2.4102	1.1835	3.4356	3.4321	2.2018		2.6171	2.7090	2.7060	3.8216	3.8411	3.4152	4.3434	3.8375	3.4093	4.3408	3.6655	2.6260	2.6301
C8	4.8212	3.6873	2.3334	4.1739	4.1743	1.4118	2.6171		4.9644	4.9648	5.7485	3.8465	4.3159	5.2173	3.8464	4.3171	5.2175	1.0806	1.0821	1.0822
H9	1.0838	2.1731	2.7378	2.7643	3.4713	3.9728	2.7090	4.9644		1.7497	1.7607	3.7685	2.5746	3.0852	4.3197	3.7674	3.7445	5.8634	5.2233	4.9210
H10	1.0838	2.1731	2.7373	3.4712	2.7642	3.9740	2.7060	4.9648	1.7497		1.7607	4.3197	3.7677	3.7440	3.7683	2.5741	3.0856	5.8638	4.9196	5.2248
H11	1.0860	2.1559	3.4360	2.7531	2.7533	4.5016	3.8216	5.7485	1.7607	1.7607		3.7457	3.1126	2.5297	3.7460	3.1124	2.5305	6.5028	5.9864	5.9881
H12	3.4710	2.1821	2.7600	1.0832	2.7556	2.5957	3.8411	3.8465	3.7685	4.3197	3.7457		1.7589	1.7590	2.5483	3.7569	3.1056	4.0743	4.6523	4.1445
H13	2.7707	2.1805	2.7396	1.0865	3.4752	3.2105	3.4152	4.3159	2.5746	3.7677	3.1126	1.7589		1.7552	3.7569	4.3247	3.7686	4.8613	5.0597	4.2428
H14	2.7415	2.1612	3.4404	1.0857	2.7674	3.8656	4.3434	5.2173	3.0852	3.7440	2.5297	1.7590	1.7552		3.1064	3.7686	2.5716	5.6432	5.8571	5.4591
H15	3.4710	2.1821	2.7588	2.7558	1.0833	2.5978	3.8375	3.8464	4.3197	3.7683	3.7460	2.5483	3.7569	3.1064		1.7590	1.7590	4.0744	4.1414	4.6540
H16	2.7704	2.1805	2.7384	3.4751	1.0865	3.2144	3.4093	4.3171	3.7674	2.5741	3.1124	3.7569	4.3247	3.7686	1.7590		1.7553	4.8627	4.2413	5.0618
H17	2.7420	2.1614	3.4398	2.7672	1.0857	3.8672	4.3408	5.2175	3.7445	3.0856	2.5305	3.1056	3.7686	2.5716	1.7590	1.7553		5.6434	5.4568	5.8591
H18	5.6564	4.3663	3.2044	4.6424	4.6430	2.0014	3.6655	1.0806	5.8634	5.8638	6.5028	4.0743	4.8613	5.6432	4.0744	4.8627	5.6434		1.7736	1.7736
H19	5.0134	4.0515	2.6407	4.8538	4.3729	2.0605	2.6260	1.0821	5.2233	4.9196	5.9864	4.6523	5.0597	5.8571	4.1414	4.2413	5.4568	1.7736		1.7611
H20	5.0150	4.0535	2.6431	4.3752	4.8559	2.0605	2.6301	1.0822	4.9210	5.2248	5.9881	4.1445	4.2428	5.4591	4.6540	5.0618	5.8591	1.7736	1.7611

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	108.892	C1	C2	C4	110.133
C1	C2	C5	110.129	C2	C1	H9	111.217
C2	C1	H10	111.219	C2	C1	H11	109.710
C2	C3	O6	112.193	C2	C3	O7	125.136
C2	C4	H12	111.450	C2	C4	H13	111.125
C2	C4	H14	109.644	C2	C5	H15	111.441
C2	C5	H16	111.121	C2	C5	H17	109.650
C3	C2	C4	108.923	C3	C2	C5	108.860
C3	O6	C8	116.978	C4	C2	C5	109.871
O6	C3	O7	122.671	O6	C8	H18	106.072
O6	C8	H19	110.729	O6	C8	H20	110.723
H9	C1	H10	107.650	H9	C1	H11	108.471
H10	C1	H11	108.479	H12	C4	H13	108.318
H12	C4	H14	108.385	H13	C4	H14	107.807
H15	C5	H16	108.324	H15	C5	H17	108.382
H16	C5	H17	107.811	H18	C8	H19	110.192
H18	C8	H20	110.184	H19	C8	H20	108.922

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.404
2	C	-0.025
3	C	0.637
4	C	-0.425
5	C	-0.425
6	O	-0.440
7	O	-0.479
8	C	-0.192
9	H	0.148
10	H	0.148
11	H	0.128
12	H	0.154
13	H	0.141
14	H	0.139
15	H	0.154
16	H	0.141
17	H	0.139
18	H	0.153
19	H	0.155
20	H	0.154

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

	x	y	z	Total
	0.071	-1.916	0.003	1.917
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.640	-1.816	0.002
y	-1.816	-55.127	0.001
z	0.002	0.001	-48.671

Traceless
	x	y	z
x	8.260	-1.816	0.002
y	-1.816	-8.972	0.001
z	0.002	0.001	0.712

Polar
3z²-r²	1.425
x²-y²	11.488
xy	-1.816
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>	294.303
(<r²>)^1/2	17.155

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

using model chemistry: ROHF/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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