CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-386.214131
Energy at 298.15K	-386.227448
HF Energy	-386.214131
Nuclear repulsion energy	406.599148

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 B3LYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3204	3083	12.78
2	A	3163	3043	21.12
3	A	3150	3030	36.11
4	A	3146	3026	7.44
5	A	3142	3023	19.61
6	A	3134	3015	41.00
7	A	3120	3001	23.10
8	A	3117	2999	13.47
9	A	3078	2961	25.74
10	A	3058	2941	25.83
11	A	3048	2932	12.99
12	A	3046	2930	33.52
13	A	1714	1649	165.74
14	A	1563	1504	24.50
15	A	1545	1486	12.90
16	A	1543	1484	8.59
17	A	1538	1480	0.05
18	A	1535	1477	7.07
19	A	1531	1473	0.08
20	A	1523	1465	0.08
21	A	1521	1463	9.25
22	A	1488	1431	9.87
23	A	1471	1415	7.71
24	A	1447	1392	6.71
25	A	1441	1386	7.29
26	A	1320	1270	24.68
27	A	1273	1224	5.33
28	A	1249	1202	3.59
29	A	1200	1154	51.09
30	A	1178	1133	309.88
31	A	1165	1121	0.48
32	A	1077	1036	19.51
33	A	1075	1034	0.16
34	A	1002	964	0.04
35	A	977	940	5.69
36	A	959	923	7.00
37	A	954	918	1.94
38	A	858	825	10.66
39	A	781	751	3.87
40	A	756	727	5.66
41	A	589	566	2.46
42	A	497	479	3.07
43	A	387	372	1.19
44	A	361	347	8.32
45	A	344	331	0.34
46	A	317	305	11.51
47	A	286	275	4.31
48	A	263	253	0.09
49	A	252	242	2.18
50	A	214	206	0.21
51	A	194	187	2.86
52	A	130	125	4.04
53	A	86	83	0.24
54	A	40	39	0.48

Unscaled Zero Point Vibrational Energy (zpe) 38523.3 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 37059.4 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 B3LYP/6-31G

A	B	C
0.10309	0.04896	0.04301

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.937	1.119	-0.001
C2	-0.985	-0.093	-0.000
C3	0.458	0.411	-0.001
C4	-1.216	-0.958	-1.267
C5	-1.216	-0.955	1.269
O6	1.366	-0.628	-0.000
O7	0.821	1.593	-0.000
C8	2.789	-0.261	0.000
H9	-1.778	1.745	-0.885
H10	-1.777	1.747	0.881
H11	-2.976	0.772	-0.001
H12	-0.539	-1.816	-1.285
H13	-1.058	-0.370	-2.179
H14	-2.249	-1.326	-1.275
H15	-0.538	-1.812	1.289
H16	-1.058	-0.365	2.179
H17	-2.249	-1.322	1.279
H18	3.322	-1.209	0.005
H19	3.026	0.330	0.888
H20	3.029	0.321	-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		1.5411	2.4972	2.5370	2.5370	3.7368	2.7987	4.9232	1.0943	1.0942	1.0957	3.4956	2.7808	2.7744	3.4956	2.7807	2.7745	5.7515	5.1037	5.1081
C2	1.5411		1.5283	1.5515	1.5516	2.4113	2.4705	3.7776	2.1880	2.1879	2.1708	2.1955	2.1976	2.1779	2.1956	2.1977	2.1779	4.4494	4.1300	4.1328
C3	2.4972	1.5283		2.5061	2.5058	1.3803	1.2360	2.4260	2.7491	2.7488	3.4529	2.7573	2.7666	3.4593	2.7569	2.7661	3.4591	3.2909	2.7190	2.7230
C4	2.5370	1.5515	2.5061		2.5360	2.8949	3.5016	4.2581	2.7866	3.4990	2.7739	1.0933	1.0963	1.0962	2.7794	3.5006	2.7709	4.7197	4.9294	4.4494
C5	2.5370	1.5516	2.5058	2.5360		2.8955	3.5001	4.2578	3.4991	2.7866	2.7738	2.7793	3.5006	2.7709	1.0933	1.0962	1.0962	4.7172	4.4486	4.9314
O6	3.7368	2.4113	1.3803	2.8949	2.8955		2.2865	1.4695	4.0368	4.0370	4.5624	2.5862	3.2693	3.8959	2.5868	3.2703	3.8963	2.0404	2.1125	2.1125
O7	2.7987	2.4705	1.2360	3.5016	3.5001	2.2865		2.7028	2.7499	2.7483	3.8853	3.8881	3.4832	4.4235	3.8866	3.4804	4.4223	3.7555	2.6915	2.6992
C8	4.9232	3.7776	2.4260	4.2581	4.2578	1.4695	2.7028		5.0654	5.0650	5.8568	3.8912	4.4226	5.3045	3.8907	4.4221	5.3042	1.0883	1.0922	1.0923
H9	1.0943	2.1880	2.7491	2.7866	3.4991	4.0368	2.7499	5.0654		1.7659	1.7789	3.7911	2.5816	3.1305	4.3496	3.7895	3.7829	5.9604	5.3125	5.0131
H10	1.0942	2.1879	2.7488	3.4990	2.7866	4.0370	2.7483	5.0650	1.7659		1.7789	4.3495	3.7896	3.7828	3.7910	2.5815	3.1306	5.9588	5.0081	5.3176
H11	1.0957	2.1708	3.4529	2.7739	2.7738	4.5624	3.8853	5.8568	1.7789	1.7789		3.7802	3.1191	2.5600	3.7801	3.1188	2.5600	6.6025	6.0839	6.0878
H12	3.4956	2.1955	2.7573	1.0933	2.7793	2.5862	3.8881	3.8912	3.7911	4.3495	3.7802		1.7769	1.7792	2.5747	3.7919	3.1209	4.1153	4.6939	4.1770
H13	2.7808	2.1976	2.7666	1.0963	3.5006	3.2693	3.4832	4.4226	2.5816	3.7896	3.1191	1.7769		1.7738	3.7919	4.3583	3.7784	4.9659	5.1553	4.3402
H14	2.7744	2.1779	3.4593	1.0962	2.7709	3.8959	4.4235	5.3045	3.1305	3.7828	2.5600	1.7792	1.7738		3.1211	3.7784	2.5537	5.7172	5.9367	5.5419
H15	3.4956	2.1956	2.7569	2.7794	1.0933	2.5868	3.8866	3.8907	4.3496	3.7910	3.7801	2.5747	3.7919	3.1211		1.7770	1.7792	4.1123	4.1778	4.6943
H16	2.7807	2.1977	2.7661	3.5006	1.0962	3.2703	3.4804	4.4221	3.7895	2.5815	3.1188	3.7919	4.3583	3.7784	1.7770		1.7738	4.9618	4.3392	5.1583
H17	2.7745	2.1779	3.4591	2.7709	1.0962	3.8963	4.4223	5.3042	3.7829	3.1306	2.5600	3.1209	3.7784	2.5537	1.7792	1.7738		5.7150	5.5411	5.9385
H18	5.7515	4.4494	3.2909	4.7197	4.7172	2.0404	3.7555	1.0883	5.9604	5.9588	6.6025	4.1153	4.9659	5.7172	4.1123	4.9618	5.7150		1.7987	1.7986
H19	5.1037	4.1300	2.7190	4.9294	4.4486	2.1125	2.6915	1.0922	5.3125	5.0081	6.0839	4.6939	5.1553	5.9367	4.1778	4.3392	5.5411	1.7987		1.7803
H20	5.1081	4.1328	2.7230	4.4494	4.9314	2.1125	2.6992	1.0923	5.0131	5.3176	6.0878	4.1770	4.3402	5.5419	4.6943	5.1583	5.9385	1.7986	1.7803

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	108.896	C1	C2	C4	110.239
C1	C2	C5	110.232	C2	C1	H9	111.108
C2	C1	H10	111.107	C2	C1	H11	109.672
C2	C3	O6	111.895	C2	C3	O7	126.365
C2	C4	H12	111.037	C2	C4	H13	111.029
C2	C4	H14	109.483	C2	C5	H15	111.034
C2	C5	H16	111.027	C2	C5	H17	109.482
C3	C2	C4	108.922	C3	C2	C5	108.897
C3	O6	C8	116.665	C4	C2	C5	109.623
O6	C3	O7	121.740	O6	C8	H18	104.848
O6	C8	H19	110.239	O6	C8	H20	110.232
H9	C1	H10	107.586	H9	C1	H11	108.641
H10	C1	H11	108.645	H12	C4	H13	108.494
H12	C4	H14	108.705	H13	C4	H14	108.010
H15	C5	H16	108.499	H15	C5	H17	108.705
H16	C5	H17	108.013	H18	C8	H19	111.156
H18	C8	H20	111.139	H19	C8	H20	109.172

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.379
2	C	-0.036
3	C	0.547
4	C	-0.395
5	C	-0.395
6	O	-0.516
7	O	-0.438
8	C	-0.169
9	H	0.146
10	H	0.146
11	H	0.124
12	H	0.158
13	H	0.138
14	H	0.136
15	H	0.158
16	H	0.138
17	H	0.136
18	H	0.163
19	H	0.169
20	H	0.169

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

	x	y	z	Total
	0.238	-1.772	0.002	1.788
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.322	-1.753	0.002
y	-1.753	-55.834	-0.000
z	0.002	-0.000	-48.782

Traceless
	x	y	z
x	9.986	-1.753	0.002
y	-1.753	-10.282	-0.000
z	0.002	-0.000	0.296

Polar
3z²-r²	0.592
x²-y²	13.512
xy	-1.753
xz	0.002
yz	-0.000

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

	x	y	z
x	11.412	-0.147	-0.001
y	-0.147	10.023	-0.000
z	-0.001	-0.000	8.685

<r²> (average value of r²) Å²

<r²>	303.039
(<r²>)^1/2	17.408

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

using model chemistry: B3LYP/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: B3LYP/6-31G

States and conformations

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