CCCBDB calculation results Page

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

Energy calculated at ROHF/aug-cc-pVTZ

	hartrees
Energy at 0K	-384.084332
Energy at 298.15K	-384.098360
HF Energy	-384.084332
Nuclear repulsion energy	414.066072

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 ROHF/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3286	3286	24.81
2	A	3268	3268	28.84
3	A	3249	3249	54.78
4	A	3246	3246	34.95
5	A	3242	3242	0.98
6	A	3232	3232	63.11
7	A	3218	3218	27.32
8	A	3215	3215	12.01
9	A	3197	3197	45.73
10	A	3173	3173	29.72
11	A	3162	3162	10.17
12	A	3161	3161	42.23
13	A	1956	1956	321.65
14	A	1642	1642	32.29
15	A	1624	1624	14.88
16	A	1622	1622	1.20
17	A	1619	1619	6.48
18	A	1611	1611	7.25
19	A	1609	1609	0.09
20	A	1609	1609	7.99
21	A	1605	1605	0.26
22	A	1598	1598	0.08
23	A	1559	1559	10.63
24	A	1531	1531	3.58
25	A	1523	1523	3.81
26	A	1448	1448	187.64
27	A	1362	1362	1.77
28	A	1342	1342	171.30
29	A	1341	1341	1.75
30	A	1305	1305	201.09
31	A	1289	1289	3.08
32	A	1155	1155	16.47
33	A	1143	1143	0.36
34	A	1101	1101	11.51
35	A	1051	1051	0.00
36	A	1019	1019	1.76
37	A	1014	1014	1.66
38	A	949	949	11.21
39	A	863	863	9.87
40	A	856	856	2.13
41	A	631	631	5.85
42	A	532	532	3.26
43	A	406	406	1.39
44	A	391	391	12.95
45	A	364	364	0.19
46	A	342	342	6.42
47	A	313	313	2.33
48	A	282	282	0.00
49	A	277	277	2.36
50	A	221	221	0.66
51	A	214	214	2.54
52	A	175	175	0.01
53	A	129	129	2.41
54	A	38	38	1.34

Unscaled Zero Point Vibrational Energy (zpe) 40653.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 40653.3 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 ROHF/aug-cc-pVTZ

A	B	C
0.10675	0.05049	0.04464

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

Geometric Data calculated at ROHF/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.905	1.114	-0.004
C2	-0.965	-0.092	-0.000
C3	0.478	0.400	-0.001
C4	-1.202	-0.946	-1.255
C5	-1.202	-0.938	1.261
O6	1.351	-0.594	-0.001
O7	0.810	1.538	-0.001
C8	2.723	-0.257	0.000
H9	-1.750	1.731	-0.880
H10	-1.751	1.736	0.867
H11	-2.934	0.773	-0.004
H12	-0.569	-1.823	-1.264
H13	-1.008	-0.377	-2.158
H14	-2.235	-1.271	-1.283
H15	-0.569	-1.814	1.276
H16	-1.010	-0.362	2.160
H17	-2.235	-1.263	1.290
H18	3.259	-1.193	0.002
H19	2.974	0.318	0.879
H20	2.975	0.315	-0.880

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		1.5292	2.4882	2.5112	2.5112	3.6772	2.7476	4.8276	1.0816	1.0816	1.0838	3.4638	2.7688	2.7266	3.4639	2.7685	2.7270	5.6563	5.0218	5.0226
C2	1.5292		1.5254	1.5366	1.5367	2.3702	2.4097	3.6925	2.1705	2.1705	2.1499	2.1795	2.1769	2.1560	2.1795	2.1769	2.1561	4.3657	4.0568	4.0583
C3	2.4882	1.5254		2.4920	2.4912	1.3232	1.1846	2.3395	2.7400	2.7397	3.4324	2.7632	2.7327	3.4352	2.7622	2.7316	3.4346	3.2049	2.6471	2.6488
C4	2.5112	1.5366	2.4920		2.5163	2.8659	3.4336	4.1780	2.7582	3.4643	2.7427	1.0810	1.0843	1.0835	2.7495	3.4697	2.7658	4.6412	4.8566	4.3793
C5	2.5112	1.5367	2.4912	2.5163		2.8684	3.4302	4.1788	3.4644	2.7581	2.7429	2.7493	3.4698	2.7660	1.0810	1.0843	1.0835	4.6425	4.3773	4.8585
O6	3.6772	2.3702	1.3232	2.8659	2.8684		2.1997	1.4132	3.9742	3.9756	4.4975	2.6061	3.2040	3.8680	2.6084	3.2082	3.8697	1.9999	2.0590	2.0589
O7	2.7476	2.4097	1.1846	3.4336	3.4302	2.1997		2.6240	2.7133	2.7106	3.8207	3.8457	3.4094	4.3362	3.8423	3.4037	4.3337	3.6683	2.6352	2.6381
C8	4.8276	3.6925	2.3395	4.1780	4.1788	1.4132	2.6240		4.9737	4.9744	5.7502	3.8585	4.3122	5.2210	3.8589	4.3139	5.2214	1.0780	1.0798	1.0798
H9	1.0816	2.1705	2.7400	2.7582	3.4644	3.9742	2.7133	4.9737		1.7464	1.7567	3.7642	2.5743	3.0673	4.3132	3.7636	3.7290	5.8666	5.2347	4.9330
H10	1.0816	2.1705	2.7397	3.4643	2.7581	3.9756	2.7106	4.9744	1.7464		1.7567	4.3132	3.7639	3.7285	3.7640	2.5738	3.0675	5.8674	4.9328	5.2354
H11	1.0838	2.1499	3.4324	2.7427	2.7429	4.4975	3.8207	5.7502	1.7567	1.7567		3.7305	3.1097	2.5106	3.7309	3.1097	2.5113	6.4974	5.9904	5.9914
H12	3.4638	2.1795	2.7632	1.0810	2.7493	2.6061	3.8457	3.8585	3.7642	4.3132	3.7305		1.7555	1.7548	2.5398	3.7479	3.1006	4.0811	4.6611	4.1570
H13	2.7688	2.1769	2.7327	1.0843	3.4698	3.2040	3.4094	4.3122	2.5743	3.7639	3.1097	1.7555		1.7517	3.7479	4.3173	3.7657	4.8519	5.0556	4.2403
H14	2.7266	2.1560	3.4352	1.0835	2.7660	3.8680	4.3362	5.2210	3.0673	3.7285	2.5106	1.7548	1.7517		3.1014	3.7656	2.5738	5.6429	5.8591	5.4612
H15	3.4639	2.1795	2.7622	2.7495	1.0810	2.6084	3.8423	3.8589	4.3132	3.7640	3.7309	2.5398	3.7479	3.1014		1.7556	1.7548	4.0821	4.1539	4.6631
H16	2.7685	2.1769	2.7316	3.4697	1.0843	3.2082	3.4037	4.3139	3.7636	2.5738	3.1097	3.7479	4.3173	3.7656	1.7556		1.7517	4.8545	4.2392	5.0576
H17	2.7270	2.1561	3.4346	2.7658	1.0835	3.8697	4.3337	5.2214	3.7290	3.0675	2.5113	3.1006	3.7657	2.5738	1.7548	1.7517		5.6438	5.4592	5.8610
H18	5.6563	4.3657	3.2049	4.6412	4.6425	1.9999	3.6683	1.0780	5.8666	5.8674	6.4974	4.0811	4.8519	5.6429	4.0821	4.8545	5.6438		1.7699	1.7699
H19	5.0218	4.0568	2.6471	4.8566	4.3773	2.0590	2.6352	1.0798	5.2347	4.9328	5.9904	4.6611	5.0556	5.8591	4.1539	4.2392	5.4592	1.7699		1.7590
H20	5.0226	4.0583	2.6488	4.3793	4.8585	2.0589	2.6381	1.0798	4.9330	5.2354	5.9914	4.1570	4.2403	5.4612	4.6631	5.0576	5.8610	1.7699	1.7590

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	109.091	C1	C2	C4	109.988
C1	C2	C5	109.984	C2	C1	H9	111.321
C2	C1	H10	111.324	C2	C1	H11	109.553
C2	C3	O6	112.429	C2	C3	O7	125.071
C2	C4	H12	111.551	C2	C4	H13	111.141
C2	C4	H14	109.532	C2	C5	H15	111.544
C2	C5	H16	111.138	C2	C5	H17	109.536
C3	C2	C4	108.943	C3	C2	C5	108.887
C3	O6	C8	117.469	C4	C2	C5	109.920
O6	C3	O7	122.500	O6	C8	H18	106.011
O6	C8	H19	110.650	O6	C8	H20	110.645
H9	C1	H10	107.671	H9	C1	H11	108.434
H10	C1	H11	108.440	H12	C4	H13	108.340
H12	C4	H14	108.343	H13	C4	H14	107.818
H15	C5	H16	108.346	H15	C5	H17	108.340
H16	C5	H17	107.821	H18	C8	H19	110.222
H18	C8	H20	110.216	H19	C8	H20	109.071

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-1.161
2	C	1.566
3	C	0.675
4	C	-1.220
5	C	-1.220
6	O	-0.379
7	O	-1.035
8	C	-0.877
9	H	0.280
10	H	0.280
11	H	0.241
12	H	0.303
13	H	0.295
14	H	0.256
15	H	0.303
16	H	0.295
17	H	0.256
18	H	0.353
19	H	0.394
20	H	0.394

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

	x	y	z	Total
	-0.004	-2.043	0.002	2.043
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.152	-1.996	0.002
y	-1.996	-55.948	0.001
z	0.002	0.001	-49.180

Traceless
	x	y	z
x	8.412	-1.996	0.002
y	-1.996	-9.282	0.001
z	0.002	0.001	0.870

Polar
3z²-r²	1.740
x²-y²	11.797
xy	-1.996
xz	0.002
yz	0.001

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	294.731
(<r²>)^1/2	17.168

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

using model chemistry: ROHF/aug-cc-pVTZ

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: ROHF/aug-cc-pVTZ

States and conformations

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