CCCBDB calculation results Page

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

Energy calculated at B1B95/6-311G**

	hartrees
Energy at 0K	-386.244412
Energy at 298.15K	-386.257997
HF Energy	-386.244412
Nuclear repulsion energy	413.527214

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 B1B95/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3191	3063	15.85
2	A	3152	3026	34.64
3	A	3152	3026	35.83
4	A	3152	3026	11.51
5	A	3151	3025	0.10
6	A	3144	3018	29.34
7	A	3129	3004	30.76
8	A	3128	3003	12.10
9	A	3074	2952	31.99
10	A	3065	2942	24.71
11	A	3056	2934	13.81
12	A	3055	2933	30.68
13	A	1839	1766	228.90
14	A	1523	1462	37.98
15	A	1506	1446	16.61
16	A	1502	1442	2.16
17	A	1502	1442	7.82
18	A	1490	1430	0.37
19	A	1488	1428	9.40
20	A	1485	1426	0.44
21	A	1478	1419	0.04
22	A	1477	1418	10.23
23	A	1427	1370	14.19
24	A	1402	1346	7.24
25	A	1392	1337	8.75
26	A	1329	1276	104.13
27	A	1269	1219	9.18
28	A	1242	1192	1.70
29	A	1228	1179	166.12
30	A	1196	1148	147.85
31	A	1182	1134	0.67
32	A	1067	1024	11.42
33	A	1051	1009	0.47
34	A	1029	988	4.07
35	A	965	927	0.04
36	A	958	919	3.08
37	A	953	915	1.44
38	A	892	857	12.97
39	A	812	780	1.63
40	A	788	757	5.12
41	A	591	567	2.92
42	A	497	478	2.86
43	A	367	353	1.31
44	A	366	352	13.95
45	A	342	329	0.26
46	A	320	307	4.31
47	A	301	289	2.31
48	A	269	258	0.01
49	A	262	252	1.38
50	A	222	213	0.70
51	A	209	201	1.81
52	A	164	157	0.03
53	A	127	122	2.31
54	A	47	46	0.72

Unscaled Zero Point Vibrational Energy (zpe) 38501.2 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 36965.0 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 B1B95/6-311G**

A	B	C
0.10622	0.05086	0.04471

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

Geometric Data calculated at B1B95/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.892	1.123	-0.002
C2	-0.969	-0.088	-0.000
C3	0.470	0.398	-0.000
C4	-1.201	-0.942	-1.250
C5	-1.201	-0.938	1.252
O6	1.338	-0.627	-0.000
O7	0.824	1.547	-0.000
C8	2.713	-0.255	0.000
H9	-1.721	1.743	-0.881
H10	-1.721	1.745	0.876
H11	-2.932	0.795	-0.001
H12	-0.536	-1.803	-1.264
H13	-1.036	-0.363	-2.160
H14	-2.232	-1.300	-1.261
H15	-0.535	-1.799	1.269
H16	-1.037	-0.356	2.161
H17	-2.232	-1.296	1.265
H18	3.272	-1.185	0.002
H19	2.949	0.336	0.884
H20	2.950	0.332	-0.886

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		1.5219	2.4704	2.5092	2.5092	3.6729	2.7483	4.8064	1.0894	1.0893	1.0910	3.4633	2.7561	2.7515	3.4633	2.7559	2.7517	5.6561	4.9832	4.9849
C2	1.5219		1.5191	1.5314	1.5315	2.3690	2.4259	3.6859	2.1661	2.1660	2.1523	2.1746	2.1784	2.1577	2.1746	2.1784	2.1578	4.3809	4.0386	4.0401
C3	2.4704	1.5191		2.4802	2.4797	1.3431	1.2013	2.3361	2.7175	2.7171	3.4254	2.7305	2.7410	3.4318	2.7300	2.7404	3.4315	3.2186	2.6322	2.6342
C4	2.5092	1.5314	2.4802		2.5020	2.8473	3.4430	4.1661	2.7588	3.4652	2.7513	1.0891	1.0912	1.0914	2.7428	3.4642	2.7408	4.6518	4.8382	4.3579
C5	2.5092	1.5315	2.4797	2.5020		2.8484	3.4414	4.1662	3.4652	2.7588	2.7513	2.7427	3.4643	2.7409	1.0891	1.0912	1.0914	4.6514	4.3569	4.8396
O6	3.6729	2.3690	1.3431	2.8473	2.8484		2.2333	1.4247	3.9682	3.9687	4.5004	2.5475	3.2202	3.8456	2.5485	3.2220	3.8463	2.0133	2.0747	2.0747
O7	2.7483	2.4259	1.2013	3.4430	3.4414	2.2333		2.6104	2.7003	2.6988	3.8305	3.8297	3.4308	4.3625	3.8280	3.4280	4.3613	3.6684	2.6003	2.6038
C8	4.8064	3.6859	2.3361	4.1661	4.1662	1.4247	2.6104		4.9425	4.9425	5.7420	3.8142	4.3285	5.2096	3.8141	4.3289	5.2097	1.0855	1.0891	1.0891
H9	1.0894	2.1661	2.7175	2.7588	3.4652	3.9682	2.7003	4.9425		1.7572	1.7718	3.7584	2.5566	3.1081	4.3099	3.7586	3.7551	5.8554	5.1866	4.8795
H10	1.0893	2.1660	2.7171	3.4652	2.7588	3.9687	2.6988	4.9425	1.7572		1.7718	4.3099	3.7588	3.7549	3.7583	2.5563	3.1083	5.8551	4.8777	5.1885
H11	1.0910	2.1523	3.4254	2.7513	2.7513	4.5004	3.8305	5.7420	1.7718	1.7718		3.7534	3.0973	2.5424	3.7535	3.0971	2.5426	6.5126	5.9648	5.9665
H12	3.4633	2.1746	2.7305	1.0891	2.7427	2.5475	3.8297	3.8142	3.7584	4.3099	3.7534		1.7690	1.7701	2.5327	3.7513	3.0871	4.0599	4.6184	4.1055
H13	2.7561	2.1784	2.7410	1.0912	3.4643	3.2202	3.4308	4.3285	2.5566	3.7588	3.0973	1.7690		1.7650	3.7513	4.3206	3.7457	4.8903	5.0630	4.2426
H14	2.7515	2.1577	3.4318	1.0914	2.7409	3.8456	4.3625	5.2096	3.1081	3.7549	2.5424	1.7701	1.7650		3.0875	3.7457	2.5263	5.6489	5.8414	5.4465
H15	3.4633	2.1746	2.7300	2.7428	1.0891	2.5485	3.8280	3.8141	4.3099	3.7583	3.7535	2.5327	3.7513	3.0875		1.7690	1.7701	4.0592	4.1046	4.6192
H16	2.7559	2.1784	2.7404	3.4642	1.0912	3.2220	3.4280	4.3289	3.7586	2.5563	3.0971	3.7513	4.3206	3.7457	1.7690		1.7650	4.8899	4.2418	5.0647
H17	2.7517	2.1578	3.4315	2.7408	1.0914	3.8463	4.3613	5.2097	3.7551	3.1083	2.5426	3.0871	3.7457	2.5263	1.7701	1.7650		5.6484	5.4454	5.8426
H18	5.6561	4.3809	3.2186	4.6518	4.6514	2.0133	3.6684	1.0855	5.8554	5.8551	6.5126	4.0599	4.8903	5.6489	4.0592	4.8899	5.6484		1.7879	1.7879
H19	4.9832	4.0386	2.6322	4.8382	4.3569	2.0747	2.6003	1.0891	5.1866	4.8777	5.9648	4.6184	5.0630	5.8414	4.1046	4.2418	5.4454	1.7879		1.7698
H20	4.9849	4.0401	2.6342	4.3579	4.8396	2.0747	2.6038	1.0891	4.8795	5.1885	5.9665	4.1055	4.2426	5.4465	4.6192	5.0647	5.8426	1.7879	1.7698

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	108.651	C1	C2	C4	110.530
C1	C2	C5	110.525	C2	C1	H9	111.010
C2	C1	H10	111.009	C2	C1	H11	109.813
C2	C3	O6	111.577	C2	C3	O7	125.782
C2	C4	H12	111.040	C2	C4	H13	111.214
C2	C4	H14	109.565	C2	C5	H15	111.035
C2	C5	H16	111.211	C2	C5	H17	109.566
C3	C2	C4	108.786	C3	C2	C5	108.754
C3	O6	C8	115.105	C4	C2	C5	109.550
O6	C3	O7	122.641	O6	C8	H18	105.865
O6	C8	H19	110.538	O6	C8	H20	110.533
H9	C1	H10	107.522	H9	C1	H11	108.702
H10	C1	H11	108.706	H12	C4	H13	108.458
H12	C4	H14	108.543	H13	C4	H14	107.928
H15	C5	H16	108.462	H15	C5	H17	108.543
H16	C5	H17	107.930	H18	C8	H19	110.612
H18	C8	H20	110.604	H19	C8	H20	108.683

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.262
2	C	-0.393
3	C	0.476
4	C	-0.285
5	C	-0.285
6	O	-0.322
7	O	-0.347
8	C	-0.165
9	H	0.134
10	H	0.134
11	H	0.119
12	H	0.141
13	H	0.129
14	H	0.127
15	H	0.141
16	H	0.129
17	H	0.127
18	H	0.130
19	H	0.136
20	H	0.136

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

	x	y	z	Total
	0.205	-1.720	0.001	1.732
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.575	-1.733	0.001
y	-1.733	-54.940	0.000
z	0.001	0.000	-48.898

Traceless
	x	y	z
x	8.345	-1.733	0.001
y	-1.733	-8.704	0.000
z	0.001	0.000	0.359

Polar
3z²-r²	0.719
x²-y²	11.366
xy	-1.733
xz	0.001
yz	0.000

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

	x	y	z
x	12.106	-0.150	-0.000
y	-0.150	10.719	-0.000
z	-0.000	-0.000	9.702

<r²> (average value of r²) Å²

<r²>	293.580
(<r²>)^1/2	17.134

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

using model chemistry: B1B95/6-311G**

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: B1B95/6-311G**

States and conformations

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