CCCBDB calculation results Page

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

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-386.163865
Energy at 298.15K	-386.177374
HF Energy	-386.163865
Nuclear repulsion energy	412.916708

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3204	3080	12.81
2	A	3168	3045	28.98
3	A	3167	3044	13.64
4	A	3167	3044	7.50
5	A	3165	3042	15.92
6	A	3161	3038	22.95
7	A	3145	3023	25.95
8	A	3144	3022	10.13
9	A	3077	2958	32.31
10	A	3071	2952	23.71
11	A	3062	2943	13.77
12	A	3061	2942	29.46
13	A	1850	1778	216.57
14	A	1495	1437	41.81
15	A	1476	1419	14.61
16	A	1472	1415	3.02
17	A	1471	1414	5.98
18	A	1460	1403	0.36
19	A	1456	1399	7.78
20	A	1455	1399	7.79
21	A	1453	1396	4.86
22	A	1446	1390	0.02
23	A	1404	1349	13.18
24	A	1383	1329	8.38
25	A	1369	1316	4.96
26	A	1328	1276	115.54
27	A	1267	1218	13.74
28	A	1240	1192	2.09
29	A	1221	1174	214.40
30	A	1188	1142	71.07
31	A	1166	1121	0.74
32	A	1066	1025	11.13
33	A	1037	997	0.62
34	A	1027	988	2.04
35	A	952	915	0.96
36	A	950	913	2.44
37	A	949	913	2.03
38	A	891	856	12.01
39	A	811	779	1.75
40	A	782	752	4.55
41	A	590	567	3.16
42	A	494	475	2.79
43	A	365	351	1.23
44	A	364	350	13.78
45	A	337	324	0.24
46	A	318	306	4.01
47	A	291	280	2.42
48	A	260	250	0.06
49	A	259	249	1.08
50	A	216	208	0.40
51	A	207	199	1.45
52	A	165	158	0.01
53	A	128	123	2.03
54	A	52	50	0.72

Unscaled Zero Point Vibrational Energy (zpe) 38349.5 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 36861.5 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/cc-pVDZ

A	B	C
0.10580	0.05087	0.04468

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.890	1.126	-0.003
C2	-0.972	-0.088	-0.000
C3	0.469	0.397	-0.000
C4	-1.201	-0.944	-1.250
C5	-1.201	-0.938	1.254
O6	1.337	-0.631	-0.001
O7	0.826	1.549	-0.000
C8	2.709	-0.254	0.000
H9	-1.715	1.749	-0.888
H10	-1.716	1.753	0.880
H11	-2.940	0.803	-0.002
H12	-0.525	-1.806	-1.266
H13	-1.039	-0.360	-2.166
H14	-2.236	-1.312	-1.263
H15	-0.524	-1.801	1.274
H16	-1.039	-0.350	2.167
H17	-2.236	-1.306	1.269
H18	3.278	-1.188	0.003
H19	2.947	0.344	0.888
H20	2.949	0.340	-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		1.5226	2.4694	2.5125	2.5125	3.6749	2.7488	4.8022	1.0967	1.0967	1.0982	3.4726	2.7594	2.7659	3.4725	2.7591	2.7660	5.6625	4.9806	4.9827
C2	1.5226		1.5206	1.5315	1.5316	2.3720	2.4315	3.6848	2.1724	2.1723	2.1604	2.1802	2.1843	2.1658	2.1803	2.1843	2.1659	4.3895	4.0417	4.0435
C3	2.4694	1.5206		2.4795	2.4788	1.3459	1.2057	2.3330	2.7183	2.7178	3.4330	2.7285	2.7456	3.4400	2.7277	2.7445	3.4395	3.2252	2.6332	2.6356
C4	2.5125	1.5315	2.4795		2.5035	2.8462	3.4469	4.1627	2.7654	3.4745	2.7622	1.0965	1.0986	1.0987	2.7495	3.4723	2.7470	4.6570	4.8413	4.3587
C5	2.5125	1.5316	2.4788	2.5035		2.8477	3.4445	4.1629	3.4745	2.7652	2.7623	2.7495	3.4723	2.7471	1.0965	1.0986	1.0987	4.6568	4.3571	4.8430
O6	3.6749	2.3720	1.3459	2.8462	2.8477		2.2395	1.4230	3.9718	3.9725	4.5111	2.5394	3.2265	3.8505	2.5409	3.2289	3.8516	2.0188	2.0817	2.0817
O7	2.7488	2.4315	1.2057	3.4469	3.4445	2.2395		2.6076	2.6992	2.6972	3.8388	3.8318	3.4368	4.3764	3.8295	3.4326	4.3746	3.6749	2.5967	2.6008
C8	4.8022	3.6848	2.3330	4.1627	4.1629	1.4230	2.6076		4.9379	4.9380	5.7472	3.8040	4.3305	5.2127	3.8040	4.3309	5.2128	1.0934	1.0972	1.0972
H9	1.0967	2.1724	2.7183	2.7654	3.4745	3.9718	2.6992	4.9379		1.7676	1.7831	3.7689	2.5577	3.1276	4.3235	3.7683	3.7760	5.8614	5.1838	4.8731
H10	1.0967	2.1723	2.7178	3.4745	2.7652	3.9725	2.6972	4.9380	1.7676		1.7832	4.3235	3.7686	3.7758	3.7687	2.5573	3.1276	5.8613	4.8711	5.1858
H11	1.0982	2.1604	3.4330	2.7622	2.7623	4.5111	3.8388	5.7472	1.7831	1.7832		3.7733	3.1064	2.5605	3.7734	3.1063	2.5608	6.5285	5.9717	5.9736
H12	3.4726	2.1802	2.7285	1.0965	2.7495	2.5394	3.8318	3.8040	3.7689	4.3235	3.7733		1.7798	1.7816	2.5394	3.7648	3.0989	4.0558	4.6173	4.1003
H13	2.7594	2.1843	2.7456	1.0986	3.4723	3.2265	3.4368	4.3305	2.5577	3.7686	3.1064	1.7798		1.7762	3.7647	4.3339	3.7588	4.9014	5.0711	4.2449
H14	2.7659	2.1658	3.4400	1.0987	2.7471	3.8505	4.3764	5.2127	3.1276	3.7758	2.5605	1.7816	1.7762		3.0991	3.7588	2.5320	5.6587	5.8514	5.4545
H15	3.4725	2.1803	2.7277	2.7495	1.0965	2.5409	3.8295	3.8040	4.3235	3.7687	3.7734	2.5394	3.7647	3.0991		1.7799	1.7816	4.0553	4.0988	4.6185
H16	2.7591	2.1843	2.7445	3.4723	1.0986	3.2289	3.4326	4.3309	3.7683	2.5573	3.1063	3.7648	4.3339	3.7588	1.7799		1.7763	4.9012	4.2435	5.0728
H17	2.7660	2.1659	3.4395	2.7470	1.0987	3.8516	4.3746	5.2128	3.7760	3.1276	2.5608	3.0989	3.7588	2.5320	1.7816	1.7763		5.6584	5.4529	5.8530
H18	5.6625	4.3895	3.2252	4.6570	4.6568	2.0188	3.6749	1.0934	5.8614	5.8613	6.5285	4.0558	4.9014	5.6587	4.0553	4.9012	5.6584		1.8005	1.8004
H19	4.9806	4.0417	2.6332	4.8413	4.3571	2.0817	2.5967	1.0972	5.1838	4.8711	5.9717	4.6173	5.0711	5.8514	4.0988	4.2435	5.4529	1.8005		1.7793
H20	4.9827	4.0435	2.6356	4.3587	4.8430	2.0817	2.6008	1.0972	4.8731	5.1858	5.9736	4.1003	4.2449	5.4545	4.6185	5.0728	5.8530	1.8004	1.7793

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	108.477	C1	C2	C4	110.706
C1	C2	C5	110.697	C2	C1	H9	111.022
C2	C1	H10	111.021	C2	C1	H11	109.988
C2	C3	O6	111.539	C2	C3	O7	125.828
C2	C4	H12	111.034	C2	C4	H13	111.232
C2	C4	H14	109.758	C2	C5	H15	111.029
C2	C5	H16	111.228	C2	C5	H17	109.759
C3	C2	C4	108.660	C3	C2	C5	108.610
C3	O6	C8	114.799	C4	C2	C5	109.632
O6	C3	O7	122.633	O6	C8	H18	105.952
O6	C8	H19	110.725	O6	C8	H20	110.720
H9	C1	H10	107.389	H9	C1	H11	108.663
H10	C1	H11	108.671	H12	C4	H13	108.347
H12	C4	H14	108.498	H13	C4	H14	107.872
H15	C5	H16	108.354	H15	C5	H17	108.497
H16	C5	H17	107.876	H18	C8	H19	110.554
H18	C8	H20	110.541	H19	C8	H20	108.357

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.062
2	C	-0.446
3	C	0.316
4	C	0.042
5	C	0.041
6	O	-0.281
7	O	-0.256
8	C	0.094
9	H	0.035
10	H	0.035
11	H	0.021
12	H	0.038
13	H	0.031
14	H	0.029
15	H	0.038
16	H	0.031
17	H	0.029
18	H	0.045
19	H	0.048
20	H	0.048

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

	x	y	z	Total
	0.175	-1.670	0.002	1.679
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.556	-1.666	0.001
y	-1.666	-54.278	0.001
z	0.001	0.001	-48.591

Traceless
	x	y	z
x	7.878	-1.666	0.001
y	-1.666	-8.204	0.001
z	0.001	0.001	0.326

Polar
3z²-r²	0.652
x²-y²	10.722
xy	-1.666
xz	0.001
yz	0.001

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

	x	y	z
x	11.889	-0.162	-0.000
y	-0.162	10.429	-0.000
z	-0.000	-0.000	9.438

<r²> (average value of r²) Å²

<r²>	293.753
(<r²>)^1/2	17.139

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

using model chemistry: B1B95/cc-pVDZ

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/cc-pVDZ

States and conformations

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