CCCBDB calculation results Page

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

Energy calculated at ROHF/6-31G*

	hartrees
Energy at 0K	-383.940398
Energy at 298.15K	-383.954426
HF Energy	-383.940398
Nuclear repulsion energy	413.456998

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*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3347	2980	28.64
2	A	3331	2966	31.50
3	A	3300	2938	53.83
4	A	3297	2936	34.27
5	A	3294	2933	0.42
6	A	3282	2922	62.33
7	A	3267	2909	28.16
8	A	3265	2907	14.36
9	A	3250	2894	41.14
10	A	3219	2866	28.71
11	A	3208	2856	10.50
12	A	3206	2854	42.57
13	A	2000	1781	292.09
14	A	1669	1486	26.96
15	A	1652	1471	10.58
16	A	1649	1468	2.36
17	A	1648	1468	4.82
18	A	1643	1463	3.92
19	A	1637	1458	0.00
20	A	1633	1454	2.12
21	A	1631	1453	1.80
22	A	1627	1449	0.01
23	A	1587	1413	10.35
24	A	1559	1388	3.93
25	A	1551	1381	2.78
26	A	1472	1310	209.34
27	A	1377	1227	1.63
28	A	1356	1207	188.14
29	A	1355	1207	2.77
30	A	1321	1176	173.77
31	A	1298	1156	3.69
32	A	1166	1039	15.94
33	A	1154	1028	0.60
34	A	1113	991	12.45
35	A	1061	944	0.01
36	A	1030	917	1.92
37	A	1025	912	1.71
38	A	959	854	10.91
39	A	861	767	2.52
40	A	859	765	11.90
41	A	634	565	6.57
42	A	535	476	3.82
43	A	407	362	1.81
44	A	393	350	14.26
45	A	366	326	0.28
46	A	345	307	7.15
47	A	316	281	2.75
48	A	289	257	0.00
49	A	281	250	2.91
50	A	231	206	1.02
51	A	214	191	2.25
52	A	180	160	0.09
53	A	131	117	2.64
54	A	44	39	1.09

Unscaled Zero Point Vibrational Energy (zpe) 41261.8 cm^-1
Scaled (by 0.8904) Zero Point Vibrational Energy (zpe) 36739.5 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*

A	B	C
0.10625	0.05045	0.04455

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

Geometric Data calculated at ROHF/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.904	1.120	-0.004
C2	-0.966	-0.091	-0.000
C3	0.478	0.400	-0.001
C4	-1.203	-0.948	-1.257
C5	-1.203	-0.940	1.262
O6	1.350	-0.601	-0.001
O7	0.815	1.541	-0.001
C8	2.723	-0.257	0.000
H9	-1.747	1.737	-0.880
H10	-1.747	1.742	0.869
H11	-2.937	0.783	-0.003
H12	-0.563	-1.821	-1.269
H13	-1.017	-0.376	-2.162
H14	-2.236	-1.281	-1.282
H15	-0.563	-1.813	1.280
H16	-1.018	-0.363	2.163
H17	-2.236	-1.274	1.289
H18	3.261	-1.192	0.003
H19	2.970	0.320	0.880
H20	2.972	0.316	-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		1.5318	2.4885	2.5171	2.5172	3.6812	2.7514	4.8280	1.0834	1.0833	1.0856	3.4708	2.7715	2.7399	3.4708	2.7712	2.7402	5.6594	5.0179	5.0193
C2	1.5318		1.5255	1.5391	1.5393	2.3718	2.4158	3.6933	2.1740	2.1740	2.1555	2.1826	2.1809	2.1609	2.1826	2.1810	2.1611	4.3687	4.0544	4.0562
C3	2.4885	1.5255		2.4939	2.4931	1.3277	1.1895	2.3395	2.7403	2.7399	3.4357	2.7613	2.7401	3.4395	2.7603	2.7390	3.4390	3.2067	2.6443	2.6464
C4	2.5171	1.5391	2.4939		2.5192	2.8664	3.4412	4.1800	2.7648	3.4712	2.7519	1.0828	1.0860	1.0853	2.7555	3.4749	2.7668	4.6452	4.8566	4.3781
C5	2.5172	1.5393	2.4931	2.5192		2.8685	3.4380	4.1804	3.4713	2.7647	2.7521	2.7553	3.4750	2.7669	1.0828	1.0860	1.0853	4.6457	4.3760	4.8585
O6	3.6812	2.3718	1.3277	2.8664	2.8685		2.2077	1.4157	3.9786	3.9797	4.5044	2.5994	3.2132	3.8679	2.6014	3.2167	3.8694	2.0007	2.0611	2.0610
O7	2.7514	2.4158	1.1895	3.4412	3.4380	2.2077		2.6219	2.7153	2.7127	3.8268	3.8482	3.4208	4.3484	3.8450	3.4153	4.3460	3.6681	2.6288	2.6324
C8	4.8280	3.6933	2.3395	4.1800	4.1804	1.4157	2.6219		4.9730	4.9734	5.7544	3.8545	4.3219	5.2232	3.8545	4.3229	5.2235	1.0789	1.0805	1.0806
H9	1.0834	2.1740	2.7403	2.7648	3.4713	3.9786	2.7153	4.9730		1.7489	1.7590	3.7697	2.5768	3.0835	4.3205	3.7686	3.7426	5.8685	5.2300	4.9279
H10	1.0833	2.1740	2.7399	3.4712	2.7647	3.9797	2.7127	4.9734	1.7489		1.7590	4.3205	3.7688	3.7422	3.7695	2.5764	3.0837	5.8689	4.9268	5.2312
H11	1.0856	2.1555	3.4357	2.7519	2.7521	4.5044	3.8268	5.7544	1.7590	1.7590		3.7438	3.1124	2.5274	3.7441	3.1124	2.5281	6.5050	5.9900	5.9915
H12	3.4708	2.1826	2.7613	1.0828	2.7553	2.5994	3.8482	3.8545	3.7697	4.3205	3.7438		1.7581	1.7575	2.5483	3.7567	3.1047	4.0792	4.6566	4.1491
H13	2.7715	2.1809	2.7401	1.0860	3.4750	3.2132	3.4208	4.3219	2.5768	3.7688	3.1124	1.7581		1.7539	3.7567	4.3251	3.7680	4.8639	5.0630	4.2464
H14	2.7399	2.1609	3.4395	1.0853	2.7669	3.8679	4.3484	5.2232	3.0835	3.7422	2.5274	1.7575	1.7539		3.1053	3.7679	2.5713	5.6458	5.8596	5.4616
H15	3.4708	2.1826	2.7603	2.7555	1.0828	2.6014	3.8450	3.8545	4.3205	3.7695	3.7441	2.5483	3.7567	3.1053		1.7582	1.7574	4.0795	4.1463	4.6582
H16	2.7712	2.1810	2.7390	3.4749	1.0860	3.2167	3.4153	4.3229	3.7686	2.5764	3.1124	3.7567	4.3251	3.7679	1.7582		1.7540	4.8652	4.2448	5.0648
H17	2.7402	2.1611	3.4390	2.7668	1.0853	3.8694	4.3460	5.2235	3.7426	3.0837	2.5281	3.1047	3.7680	2.5713	1.7574	1.7540		5.6461	5.4595	5.8615
H18	5.6594	4.3687	3.2067	4.6452	4.6457	2.0007	3.6681	1.0789	5.8685	5.8689	6.5050	4.0792	4.8639	5.6458	4.0795	4.8652	5.6461		1.7722	1.7721
H19	5.0179	4.0544	2.6443	4.8566	4.3760	2.0611	2.6288	1.0805	5.2300	4.9268	5.9900	4.6566	5.0630	5.8596	4.1463	4.2448	5.4595	1.7722		1.7612
H20	5.0193	4.0562	2.6464	4.3781	4.8585	2.0610	2.6324	1.0806	4.9279	5.2312	5.9915	4.1491	4.2464	5.4616	4.6582	5.0648	5.8615	1.7721	1.7612

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	108.965	C1	C2	C4	110.099
C1	C2	C5	110.096	C2	C1	H9	111.305
C2	C1	H10	111.308	C2	C1	H11	109.702
C2	C3	O6	112.274	C2	C3	O7	125.242
C2	C4	H12	111.515	C2	C4	H13	111.184
C2	C4	H14	109.637	C2	C5	H15	111.508
C2	C5	H16	111.180	C2	C5	H17	109.642
C3	C2	C4	108.933	C3	C2	C5	108.875
C3	O6	C8	117.001	C4	C2	C5	109.842
O6	C3	O7	122.484	O6	C8	H18	105.857
O6	C8	H19	110.599	O6	C8	H20	110.592
H9	C1	H10	107.646	H9	C1	H11	108.385
H10	C1	H11	108.392	H12	C4	H13	108.320
H12	C4	H14	108.310	H13	C4	H14	107.756
H15	C5	H16	108.326	H15	C5	H17	108.307
H16	C5	H17	107.759	H18	C8	H19	110.301
H18	C8	H20	110.293	H19	C8	H20	109.168

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.454
2	C	-0.142
3	C	0.828
4	C	-0.478
5	C	-0.478
6	O	-0.621
7	O	-0.578
8	C	-0.183
9	H	0.178
10	H	0.178
11	H	0.156
12	H	0.186
13	H	0.170
14	H	0.169
15	H	0.186
16	H	0.170
17	H	0.169
18	H	0.182
19	H	0.182
20	H	0.182

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

	x	y	z	Total
	0.112	-1.956	0.003	1.959
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.504	-1.856	0.003
y	-1.856	-55.828	0.001
z	0.003	0.001	-48.993

Traceless
	x	y	z
x	8.906	-1.856	0.003
y	-1.856	-9.579	0.001
z	0.003	0.001	0.673

Polar
3z²-r²	1.346
x²-y²	12.324
xy	-1.856
xz	0.003
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>	295.034
(<r²>)^1/2	17.177

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

using model chemistry: ROHF/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: ROHF/6-31G*

States and conformations

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