CCCBDB calculation results Page

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

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-386.234915
Energy at 298.15K
HF Energy	-386.234915
Nuclear repulsion energy	409.658933

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3098	3058	17.41
2	A	3067	3028	43.00
3	A	3067	3027	32.79
4	A	3065	3025	19.18
5	A	3063	3024	0.05
6	A	3056	3017	40.19
7	A	3041	3001	28.80
8	A	3039	3000	13.13
9	A	2992	2953	38.48
10	A	2986	2947	35.09
11	A	2976	2937	17.41
12	A	2973	2935	38.22
13	A	1736	1713	221.74
14	A	1494	1475	23.05
15	A	1476	1456	10.03
16	A	1472	1453	6.78
17	A	1468	1449	6.94
18	A	1462	1443	0.05
19	A	1459	1440	0.04
20	A	1453	1434	8.01
21	A	1450	1431	0.14
22	A	1437	1418	6.15
23	A	1402	1384	7.27
24	A	1371	1353	4.21
25	A	1367	1349	4.27
26	A	1261	1245	32.02
27	A	1218	1202	3.19
28	A	1197	1182	2.78
29	A	1179	1164	33.86
30	A	1146	1132	0.87
31	A	1131	1116	320.70
32	A	1032	1019	23.14
33	A	1029	1015	0.03
34	A	970	957	8.65
35	A	951	939	0.00
36	A	928	916	2.15
37	A	920	908	0.88
38	A	845	834	12.32
39	A	775	765	2.82
40	A	758	748	3.32
41	A	574	567	1.29
42	A	485	479	2.31
43	A	376	371	0.83
44	A	358	353	8.99
45	A	339	334	0.21
46	A	314	310	6.28
47	A	287	284	2.14
48	A	252	249	1.26
49	A	245	242	0.05
50	A	199	196	0.38
51	A	195	192	2.25
52	A	125	123	0.79
53	A	107	106	1.41
54	A	13i	13i	0.78

Unscaled Zero Point Vibrational Energy (zpe) 37327.3 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 36842.0 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 B97D3/6-311+G(3df,2p)

A	B	C
0.10464	0.04967	0.04374

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.918	1.119	-0.001
C2	-0.975	-0.091	-0.000
C3	0.477	0.408	-0.000
C4	-1.215	-0.946	-1.262
C5	-1.215	-0.944	1.264
O6	1.357	-0.628	-0.000
O7	0.827	1.567	-0.000
C8	2.751	-0.261	0.000
H9	-1.759	1.743	-0.884
H10	-1.759	1.745	0.882
H11	-2.956	0.772	-0.001
H12	-0.570	-1.827	-1.277
H13	-1.029	-0.364	-2.171
H14	-2.258	-1.279	-1.283
H15	-0.569	-1.825	1.280
H16	-1.029	-0.361	2.172
H17	-2.258	-1.278	1.284
H18	3.300	-1.202	0.001
H19	2.991	0.328	0.890
H20	2.991	0.326	-0.891

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		1.5344	2.4983	2.5200	2.5200	3.7121	2.7812	4.8687	1.0930	1.0930	1.0948	3.4826	2.7754	2.7410	3.4826	2.7752	2.7411	5.7114	5.0512	5.0520
C2	1.5344		1.5348	1.5435	1.5435	2.3928	2.4481	3.7295	2.1821	2.1821	2.1610	2.1931	2.1893	2.1691	2.1931	2.1893	2.1691	4.4170	4.0853	4.0860
C3	2.4983	1.5348		2.5076	2.5074	1.3595	1.2106	2.3703	2.7506	2.7505	3.4522	2.7785	2.7529	3.4600	2.7782	2.7528	3.4599	3.2502	2.6678	2.6687
C4	2.5200	1.5435	2.5076		2.5260	2.8826	3.4750	4.2181	2.7695	3.4829	2.7519	1.0924	1.0951	1.0953	2.7664	3.4886	2.7717	4.6958	4.8929	4.4100
C5	2.5200	1.5435	2.5074	2.5260		2.8831	3.4743	4.2182	3.4829	2.7695	2.7519	2.7663	3.4887	2.7719	1.0924	1.0951	1.0953	4.6956	4.4096	4.8935
O6	3.7121	2.3928	1.3595	2.8826	2.8831		2.2581	1.4417	4.0148	4.0150	4.5346	2.6037	3.2370	3.8907	2.6040	3.2379	3.8909	2.0263	2.0915	2.0915
O7	2.7812	2.4481	1.2106	3.4750	3.4743	2.2581		2.6535	2.7391	2.7385	3.8657	3.8856	3.4478	4.3890	3.8848	3.4468	4.3885	3.7127	2.6473	2.6489
C8	4.8687	3.7295	2.3703	4.2181	4.2182	1.4417	2.6535		5.0142	5.0142	5.7997	3.8872	4.3606	5.2701	3.8871	4.3610	5.2701	1.0901	1.0931	1.0931
H9	1.0930	2.1821	2.7506	2.7695	3.4829	4.0148	2.7391	5.0142		1.7658	1.7766	3.7837	2.5752	3.0894	4.3396	3.7816	3.7520	5.9212	5.2644	4.9577
H10	1.0930	2.1821	2.7505	3.4829	2.7695	4.0150	2.7385	5.0142	1.7658		1.7767	4.3396	3.7817	3.7519	3.7837	2.5750	3.0896	5.9211	4.9569	5.2652
H11	1.0948	2.1610	3.4522	2.7519	2.7519	4.5346	3.8657	5.7997	1.7766	1.7767		3.7521	3.1171	2.5175	3.7522	3.1168	2.5177	6.5604	6.0293	6.0301
H12	3.4826	2.1931	2.7785	1.0924	2.7663	2.6037	3.8856	3.8872	3.7837	4.3396	3.7521		1.7750	1.7751	2.5571	3.7758	3.1165	4.1231	4.6917	4.1789
H13	2.7754	2.1893	2.7529	1.0951	3.4887	3.2370	3.4478	4.3606	2.5752	3.7817	3.1171	1.7750		1.7716	3.7758	4.3433	3.7797	4.9159	5.0997	4.2755
H14	2.7410	2.1691	3.4600	1.0953	2.7719	3.8907	4.3890	5.2701	3.0894	3.7519	2.5175	1.7751	1.7716		3.1169	3.7797	2.5666	5.7051	5.9034	5.5033
H15	3.4826	2.1931	2.7782	2.7664	1.0924	2.6040	3.8848	3.8871	4.3396	3.7837	3.7522	2.5571	3.7758	3.1169		1.7750	1.7751	4.1226	4.1785	4.6920
H16	2.7752	2.1893	2.7528	3.4886	1.0951	3.2379	3.4468	4.3610	3.7816	2.5750	3.1168	3.7758	4.3433	3.7797	1.7750		1.7716	4.9158	4.2754	5.1006
H17	2.7411	2.1691	3.4599	2.7717	1.0953	3.8909	4.3885	5.2701	3.7520	3.0896	2.5177	3.1165	3.7797	2.5666	1.7751	1.7716		5.7049	5.5029	5.9039
H18	5.7114	4.4170	3.2502	4.6958	4.6956	2.0263	3.7127	1.0901	5.9212	5.9211	6.5604	4.1231	4.9159	5.7051	4.1226	4.9158	5.7049		1.7961	1.7961
H19	5.0512	4.0853	2.6678	4.8929	4.4096	2.0915	2.6473	1.0931	5.2644	4.9569	6.0293	4.6917	5.0997	5.9034	4.1785	4.2754	5.5029	1.7961		1.7802
H20	5.0520	4.0860	2.6687	4.4100	4.8935	2.0915	2.6489	1.0931	4.9577	5.2652	6.0301	4.1789	4.2755	5.5033	4.6920	5.1006	5.9039	1.7961	1.7802

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	109.134	C1	C2	C4	109.780
C1	C2	C5	109.778	C2	C1	H9	111.220
C2	C1	H10	111.220	C2	C1	H11	109.591
C2	C3	O6	112.017	C2	C3	O7	125.724
C2	C4	H12	111.550	C2	C4	H13	111.117
C2	C4	H14	109.463	C2	C5	H15	111.547
C2	C5	H16	111.116	C2	C5	H17	109.463
C3	C2	C4	109.171	C3	C2	C5	109.154
C3	O6	C8	116.153	C4	C2	C5	109.806
O6	C3	O7	122.259	O6	C8	H18	105.718
O6	C8	H19	110.472	O6	C8	H20	110.468
H9	C1	H10	107.671	H9	C1	H11	108.524
H10	C1	H11	108.526	H12	C4	H13	108.384
H12	C4	H14	108.381	H13	C4	H14	107.832
H15	C5	H16	108.387	H15	C5	H17	108.382
H16	C5	H17	107.833	H18	C8	H19	110.621
H18	C8	H20	110.614	H19	C8	H20	108.927

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.159
2	C	-0.471
3	C	0.896
4	C	-0.294
5	C	-0.294
6	O	-0.499
7	O	-0.726
8	C	0.067
9	H	0.120
10	H	0.120
11	H	0.118
12	H	0.132
13	H	0.125
14	H	0.126
15	H	0.132
16	H	0.125
17	H	0.126
18	H	0.112
19	H	0.123
20	H	0.123

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

	x	y	z	Total
	0.102	-1.814	0.001	1.816
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.557	-1.901	0.000
y	-1.901	-55.689	0.000
z	0.000	0.000	-49.513

Traceless
	x	y	z
x	8.043	-1.901	0.000
y	-1.901	-8.654	0.000
z	0.000	0.000	0.611

Polar
3z²-r²	1.221
x²-y²	11.131
xy	-1.901
xz	0.000
yz	0.000

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

	x	y	z
x	14.242	-0.172	-0.000
y	-0.172	12.372	-0.000
z	-0.000	-0.000	11.185

<r²> (average value of r²) Å²

<r²>	299.621
(<r²>)^1/2	17.310

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

using model chemistry: B97D3/6-311+G(3df,2p)

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: B97D3/6-311+G(3df,2p)

States and conformations

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