CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G**

	hartrees
Energy at 0K	-384.300887
Energy at 298.15K	-384.313991
HF Energy	-384.300887
Nuclear repulsion energy	414.261607

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 LSDA/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3118	3059	8.10
2	A	3091	3033	11.02
3	A	3087	3029	17.76
4	A	3086	3028	1.27
5	A	3085	3027	14.14
6	A	3068	3010	17.08
7	A	3068	3010	17.58
8	A	3067	3010	2.18
9	A	2993	2937	11.94
10	A	2990	2934	29.01
11	A	2982	2926	11.12
12	A	2981	2926	18.55
13	A	1815	1781	170.48
14	A	1469	1441	47.40
15	A	1444	1417	16.10
16	A	1439	1412	2.68
17	A	1435	1408	8.34
18	A	1428	1401	0.44
19	A	1418	1392	1.42
20	A	1415	1388	11.52
21	A	1410	1383	32.64
22	A	1408	1382	0.01
23	A	1365	1340	18.77
24	A	1345	1320	9.72
25	A	1332	1307	14.95
26	A	1302	1278	86.43
27	A	1246	1222	18.30
28	A	1217	1195	1.01
29	A	1201	1178	190.95
30	A	1145	1123	16.50
31	A	1134	1113	0.05
32	A	1061	1041	7.61
33	A	1011	992	1.14
34	A	1008	990	0.32
35	A	935	918	2.08
36	A	933	915	5.59
37	A	925	907	0.08
38	A	879	863	15.86
39	A	803	788	1.66
40	A	762	747	3.77
41	A	587	576	1.51
42	A	492	483	2.48
43	A	366	359	0.78
44	A	355	348	12.09
45	A	330	324	1.01
46	A	316	310	7.52
47	A	282	276	2.39
48	A	275	270	0.10
49	A	248	244	1.49
50	A	206	202	0.00
51	A	197	194	1.33
52	A	128	126	1.83
53	A	58	57	0.37
54	A	27	26	0.28

Unscaled Zero Point Vibrational Energy (zpe) 37382.4 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 36683.3 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 LSDA/6-31G**

A	B	C
0.10656	0.05145	0.04510

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

Geometric Data calculated at LSDA/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.872	1.127	-0.005
C2	-0.968	-0.084	-0.000
C3	0.466	0.388	-0.001
C4	-1.200	-0.936	-1.240
C5	-1.200	-0.927	1.246
O6	1.327	-0.647	-0.001
O7	0.839	1.543	-0.001
C8	2.687	-0.255	0.000
H9	-1.692	1.751	-0.895
H10	-1.690	1.758	0.880
H11	-2.928	0.808	-0.003
H12	-0.515	-1.799	-1.260
H13	-1.049	-0.351	-2.163
H14	-2.238	-1.311	-1.243
H15	-0.515	-1.789	1.273
H16	-1.049	-0.334	2.164
H17	-2.238	-1.302	1.252
H18	3.277	-1.182	0.007
H19	2.917	0.360	0.886
H20	2.921	0.348	-0.893

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		1.5120	2.4524	2.4972	2.4970	3.6581	2.7427	4.7649	1.1018	1.1017	1.1030	3.4615	2.7423	2.7592	3.4613	2.7417	2.7593	5.6435	4.9314	4.9370
C2	1.5120		1.5095	1.5219	1.5221	2.3625	2.4315	3.6593	2.1662	2.1660	2.1538	2.1754	2.1804	2.1595	2.1755	2.1805	2.1596	4.3844	4.0092	4.0135
C3	2.4524	1.5095		2.4624	2.4614	1.3461	1.2139	2.3129	2.7040	2.7024	3.4200	2.7076	2.7411	3.4267	2.7065	2.7396	3.4260	3.2199	2.6067	2.6126
C4	2.4972	1.5219	2.4624		2.4859	2.8289	3.4407	4.1367	2.7535	3.4632	2.7494	1.1019	1.1034	1.1040	2.7405	3.4604	2.7240	4.6537	4.8112	4.3305
C5	2.4970	1.5221	2.4614	2.4859		2.8313	3.4367	4.1371	3.4633	2.7538	2.7486	2.7404	3.4605	2.7242	1.1019	1.1034	1.1040	4.6521	4.3281	4.8151
O6	3.6581	2.3625	1.3461	2.8289	2.8313		2.2440	1.4160	3.9572	3.9576	4.4967	2.5111	3.2257	3.8332	2.5136	3.2297	3.8348	2.0224	2.0806	2.0807
O7	2.7427	2.4315	1.2139	3.4407	3.4367	2.2440		2.5796	2.6916	2.6864	3.8378	3.8197	3.4385	4.3770	3.8158	3.4316	4.3739	3.6571	2.5508	2.5615
C8	4.7649	3.6593	2.3129	4.1367	4.1371	1.4160	2.5796		4.8994	4.8984	5.7155	3.7719	4.3182	5.1887	3.7720	4.3191	5.1889	1.0984	1.1030	1.1031
H9	1.1018	2.1662	2.7040	2.7535	3.4633	3.9572	2.6916	4.8994		1.7747	1.7927	3.7579	2.5373	3.1299	4.3147	3.7573	3.7718	5.8399	5.1328	4.8214
H10	1.1017	2.1660	2.7024	3.4632	2.7538	3.9576	2.6864	4.8984	1.7747		1.7929	4.3145	3.7573	3.7721	3.7578	2.5372	3.1310	5.8380	4.8146	5.1378
H11	1.1030	2.1538	3.4200	2.7494	2.7486	4.4967	3.8378	5.7155	1.7927	1.7929		3.7683	3.0888	2.5505	3.7678	3.0871	2.5498	6.5164	5.9291	5.9345
H12	3.4615	2.1754	2.7076	1.1019	2.7404	2.5111	3.8197	3.7719	3.7579	4.3145	3.7683		1.7885	1.7910	2.5326	3.7627	3.0861	4.0453	4.5875	4.0687
H13	2.7423	2.1804	2.7411	1.1034	3.4605	3.2257	3.4385	4.3182	2.5373	3.7573	3.0888	1.7885		1.7842	3.7627	4.3273	3.7389	4.9103	5.0525	4.2262
H14	2.7592	2.1595	3.4267	1.1040	2.7242	3.8332	4.3770	5.1887	3.1299	3.7721	2.5505	1.7910	1.7842		3.0867	3.7389	2.4949	5.6564	5.8224	5.4310
H15	3.4613	2.1755	2.7065	2.7405	1.1019	2.5136	3.8158	3.7720	4.3147	3.7578	3.7678	2.5326	3.7627	3.0867		1.7886	1.7910	4.0433	4.0675	4.5899
H16	2.7417	2.1805	2.7396	3.4604	1.1034	3.2297	3.4316	4.3191	3.7573	2.5372	3.0871	3.7627	4.3273	3.7389	1.7886		1.7843	4.9081	4.2243	5.0574
H17	2.7593	2.1596	3.4260	2.7240	1.1040	3.8348	4.3739	5.1889	3.7718	3.1310	2.5498	3.0861	3.7389	2.4949	1.7910	1.7843		5.6550	5.4285	5.8260
H18	5.6435	4.3844	3.2199	4.6537	4.6521	2.0224	3.6571	1.0984	5.8399	5.8380	6.5164	4.0453	4.9103	5.6564	4.0433	4.9081	5.6550		1.8114	1.8110
H19	4.9314	4.0092	2.6067	4.8112	4.3281	2.0806	2.5508	1.1030	5.1328	4.8146	5.9291	4.5875	5.0525	5.8224	4.0675	4.2243	5.4285	1.8114		1.7794
H20	4.9370	4.0135	2.6126	4.3305	4.8151	2.0807	2.5615	1.1031	4.8214	5.1378	5.9345	4.0687	4.2262	5.4310	4.5899	5.0574	5.8260	1.8110	1.7794

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	108.511	C1	C2	C4	110.788
C1	C2	C5	110.770	C2	C1	H9	110.969
C2	C1	H10	110.959	C2	C1	H11	109.916
C2	C3	O6	111.516	C2	C3	O7	126.111
C2	C4	H12	111.001	C2	C4	H13	111.307
C2	C4	H14	109.626	C2	C5	H15	110.995
C2	C5	H16	111.302	C2	C5	H17	109.623
C3	C2	C4	108.638	C3	C2	C5	108.566
C3	O6	C8	113.704	C4	C2	C5	109.507
O6	C3	O7	122.372	O6	C8	H18	106.402
O6	C8	H19	110.754	O6	C8	H20	110.760
H9	C1	H10	107.295	H9	C1	H11	108.802
H10	C1	H11	108.821	H12	C4	H13	108.386
H12	C4	H14	108.567	H13	C4	H14	107.857
H15	C5	H16	108.397	H15	C5	H17	108.567
H16	C5	H17	107.861	H18	C8	H19	110.736
H18	C8	H20	110.699	H19	C8	H20	107.527

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.393
2	C	-0.052
3	C	0.532
4	C	-0.408
5	C	-0.408
6	O	-0.378
7	O	-0.423
8	C	-0.229
9	H	0.146
10	H	0.147
11	H	0.124
12	H	0.151
13	H	0.142
14	H	0.137
15	H	0.151
16	H	0.142
17	H	0.137
18	H	0.153
19	H	0.165
20	H	0.165

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

	x	y	z	Total
	0.167	-1.665	0.002	1.674
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.595	-1.708	0.000
y	-1.708	-54.097	0.000
z	0.000	0.000	-48.518

Traceless
	x	y	z
x	7.712	-1.708	0.000
y	-1.708	-8.041	0.000
z	0.000	0.000	0.328

Polar
3z²-r²	0.657
x²-y²	10.502
xy	-1.708
xz	0.000
yz	0.000

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

	x	y	z
x	12.086	-0.158	-0.001
y	-0.158	10.367	-0.001
z	-0.001	-0.001	9.288

<r²> (average value of r²) Å²

<r²>	291.241
(<r²>)^1/2	17.066

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

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

States and conformations

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