CCCBDB calculation results Page

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

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-383.764167
Energy at 298.15K	-383.778131
HF Energy	-383.764167
Nuclear repulsion energy	410.581175

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 HF/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3364	3037	16.48
2	A	3332	3009	24.08
3	A	3300	2979	40.28
4	A	3294	2974	4.42
5	A	3290	2970	25.54
6	A	3276	2958	53.73
7	A	3262	2945	25.44
8	A	3260	2943	13.56
9	A	3244	2929	28.94
10	A	3206	2894	28.96
11	A	3195	2885	10.73
12	A	3193	2883	43.25
13	A	1877	1695	250.71
14	A	1677	1514	30.78
15	A	1661	1500	17.52
16	A	1659	1498	0.87
17	A	1658	1497	9.57
18	A	1651	1491	0.42
19	A	1650	1490	7.36
20	A	1644	1485	0.38
21	A	1638	1479	0.00
22	A	1626	1468	9.05
23	A	1599	1444	10.88
24	A	1572	1419	6.02
25	A	1564	1413	7.99
26	A	1456	1314	116.93
27	A	1382	1248	4.56
28	A	1360	1228	1.53
29	A	1339	1209	286.02
30	A	1307	1180	142.55
31	A	1281	1157	2.68
32	A	1173	1059	13.22
33	A	1168	1055	0.55
34	A	1086	981	0.02
35	A	1076	972	17.98
36	A	1036	935	5.36
37	A	1030	930	3.22
38	A	933	843	10.91
39	A	848	766	3.49
40	A	839	757	15.14
41	A	634	573	7.51
42	A	537	485	4.68
43	A	414	374	2.20
44	A	388	350	10.92
45	A	369	333	0.20
46	A	339	306	13.29
47	A	311	281	6.00
48	A	286	258	0.02
49	A	273	247	3.69
50	A	231	208	0.88
51	A	206	186	4.27
52	A	146	132	2.94
53	A	126	113	2.73
54	A	50	45	1.11

Unscaled Zero Point Vibrational Energy (zpe) 41157.0 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 37160.6 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 HF/6-31G

A	B	C
0.10501	0.04967	0.04376

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

Geometric Data calculated at HF/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.939	1.097	-0.001
C2	-0.976	-0.097	-0.000
C3	0.452	0.414	-0.000
C4	-1.194	-0.958	-1.261
C5	-1.193	-0.956	1.263
O6	1.362	-0.580	-0.000
O7	0.792	1.580	-0.000
C8	2.772	-0.262	0.000
H9	-1.793	1.719	-0.875
H10	-1.792	1.720	0.872
H11	-2.962	0.739	-0.000
H12	-0.528	-1.810	-1.272
H13	-1.027	-0.379	-2.163
H14	-2.216	-1.318	-1.280
H15	-0.527	-1.807	1.275
H16	-1.026	-0.375	2.164
H17	-2.215	-1.316	1.283
H18	3.275	-1.212	0.003
H19	3.023	0.310	0.879
H20	3.024	0.304	-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		1.5342	2.4869	2.5238	2.5238	3.7031	2.7729	4.9031	1.0821	1.0821	1.0839	3.4724	2.7723	2.7477	3.4724	2.7723	2.7477	5.7027	5.1002	5.1029
C2	1.5342		1.5171	1.5425	1.5426	2.3878	2.4369	3.7517	2.1746	2.1746	2.1543	2.1797	2.1818	2.1604	2.1797	2.1819	2.1605	4.3951	4.1144	4.1162
C3	2.4869	1.5171		2.4862	2.4859	1.3480	1.2145	2.4162	2.7398	2.7396	3.4294	2.7424	2.7374	3.4289	2.7421	2.7370	3.4287	3.2578	2.7188	2.7212
C4	2.5238	1.5425	2.4862		2.5242	2.8748	3.4604	4.2190	2.7700	3.4759	2.7560	1.0809	1.0846	1.0839	2.7563	3.4781	2.7651	4.6512	4.8954	4.4190
C5	2.5238	1.5426	2.4859	2.5242		2.8752	3.4592	4.2187	3.4759	2.7701	2.7560	2.7563	3.4781	2.7651	1.0810	1.0846	1.0839	4.6494	4.4182	4.8965
O6	3.7031	2.3878	1.3480	2.8748	2.8752		2.2347	1.4452	4.0005	4.0007	4.5207	2.5881	3.2288	3.8710	2.5885	3.2295	3.8712	2.0146	2.0791	2.0791
O7	2.7729	2.4369	1.2145	3.4604	3.4592	2.2347		2.7048	2.7319	2.7308	3.8465	3.8532	3.4385	4.3686	3.8521	3.4364	4.3676	3.7370	2.7139	2.7186
C8	4.9031	3.7517	2.4162	4.2190	4.2187	1.4452	2.7048		5.0523	5.0520	5.8203	3.8598	4.3731	5.2566	3.8593	4.3725	5.2562	1.0751	1.0783	1.0783
H9	1.0821	2.1746	2.7398	2.7700	3.4759	4.0005	2.7319	5.0523		1.7466	1.7582	3.7690	2.5779	3.0929	4.3190	3.7685	3.7476	5.9199	5.3151	5.0205
H10	1.0821	2.1746	2.7396	3.4759	2.7701	4.0007	2.7308	5.0520	1.7466		1.7582	4.3190	3.7686	3.7475	3.7690	2.5778	3.0930	5.9189	5.0174	5.3181
H11	1.0839	2.1543	3.4294	2.7560	2.7560	4.5207	3.8465	5.8203	1.7582	1.7582		3.7464	3.1096	2.5351	3.7464	3.1095	2.5352	6.5349	6.0638	6.0662
H12	3.4724	2.1797	2.7424	1.0809	2.7563	2.5881	3.8532	3.8598	3.7690	4.3190	3.7464		1.7577	1.7582	2.5469	3.7562	3.1017	4.0551	4.6606	4.1515
H13	2.7723	2.1818	2.7374	1.0846	3.4781	3.2288	3.4385	4.3731	2.5779	3.7686	3.1096	1.7577		1.7534	3.7562	4.3265	3.7638	4.8883	5.1116	4.3035
H14	2.7477	2.1604	3.4289	1.0839	2.7651	3.8710	4.3686	5.2566	3.0929	3.7475	2.5351	1.7582	1.7534		3.1017	3.7638	2.5636	5.6399	5.8953	5.4999
H15	3.4724	2.1797	2.7421	2.7563	1.0810	2.5885	3.8521	3.8593	4.3190	3.7690	3.7464	2.5469	3.7562	3.1017		1.7578	1.7582	4.0530	4.1516	4.6607
H16	2.7723	2.1819	2.7370	3.4781	1.0846	3.2295	3.4364	4.3725	3.7685	2.5778	3.1095	3.7562	4.3265	3.7638	1.7578		1.7534	4.8855	4.3023	5.1131
H17	2.7477	2.1605	3.4287	2.7651	1.0839	3.8712	4.3676	5.2562	3.7476	3.0930	2.5352	3.1017	3.7638	2.5636	1.7582	1.7534		5.6385	5.4991	5.8963
H18	5.7027	4.3951	3.2578	4.6512	4.6494	2.0146	3.7370	1.0751	5.9199	5.9189	6.5349	4.0551	4.8883	5.6399	4.0530	4.8855	5.6385		1.7739	1.7738
H19	5.1002	4.1144	2.7188	4.8954	4.4182	2.0791	2.7139	1.0783	5.3151	5.0174	6.0638	4.6606	5.1116	5.8953	4.1516	4.3023	5.4991	1.7739		1.7615
H20	5.1029	4.1162	2.7212	4.4190	4.8965	2.0791	2.7186	1.0783	5.0205	5.3181	6.0662	4.1515	4.3035	5.4999	4.6607	5.1131	5.8963	1.7738	1.7615

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	109.178	C1	C2	C4	110.223
C1	C2	C5	110.221	C2	C1	H9	111.264
C2	C1	H10	111.265	C2	C1	H11	109.542
C2	C3	O6	112.770	C2	C3	O7	125.917
C2	C4	H12	111.153	C2	C4	H13	111.104
C2	C4	H14	109.444	C2	C5	H15	111.150
C2	C5	H16	111.103	C2	C5	H17	109.444
C3	C2	C4	108.696	C3	C2	C5	108.675
C3	O6	C8	119.738	C4	C2	C5	109.810
O6	C3	O7	121.313	O6	C8	H18	105.190
O6	C8	H19	110.110	O6	C8	H20	110.103
H9	C1	H10	107.621	H9	C1	H11	108.529
H10	C1	H11	108.531	H12	C4	H13	108.522
H12	C4	H14	108.613	H13	C4	H14	107.915
H15	C5	H16	108.526	H15	C5	H17	108.611
H16	C5	H17	107.917	H18	C8	H19	110.927
H18	C8	H20	110.919	H19	C8	H20	109.525

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.404
2	C	-0.194
3	C	0.837
4	C	-0.428
5	C	-0.428
6	O	-0.740
7	O	-0.582
8	C	-0.120
9	H	0.172
10	H	0.172
11	H	0.148
12	H	0.186
13	H	0.161
14	H	0.161
15	H	0.186
16	H	0.161
17	H	0.161
18	H	0.185
19	H	0.183
20	H	0.183

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

	x	y	z	Total
	0.168	-2.097	0.002	2.104
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.239	-1.951	0.002
y	-1.951	-57.580	-0.000
z	0.002	-0.000	-49.313

Traceless
	x	y	z
x	11.208	-1.951	0.002
y	-1.951	-11.804	-0.000
z	0.002	-0.000	0.596

Polar
3z²-r²	1.192
x²-y²	15.341
xy	-1.951
xz	0.002
yz	-0.000

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

	x	y	z
x	10.200	-0.084	-0.000
y	-0.084	9.541	-0.000
z	-0.000	-0.000	8.312

<r²> (average value of r²) Å²

<r²>	299.160
(<r²>)^1/2	17.296

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

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

States and conformations

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