CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-386.141769
Energy at 298.15K	-386.155312
HF Energy	-386.141769
Nuclear repulsion energy	412.946754

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3214	3051	16.10
2	A	3180	3019	21.15
3	A	3177	3015	19.68
4	A	3176	3015	34.00
5	A	3175	3014	0.29
6	A	3167	3006	27.22
7	A	3153	2993	27.67
8	A	3152	2993	11.74
9	A	3099	2942	31.51
10	A	3086	2930	22.66
11	A	3078	2922	13.10
12	A	3077	2921	28.57
13	A	1858	1764	204.54
14	A	1549	1471	31.91
15	A	1533	1455	11.14
16	A	1530	1452	6.39
17	A	1527	1450	6.10
18	A	1518	1441	0.18
19	A	1517	1440	7.04
20	A	1512	1435	0.23
21	A	1507	1431	0.03
22	A	1497	1421	7.75
23	A	1453	1379	12.22
24	A	1427	1355	5.41
25	A	1419	1347	6.16
26	A	1348	1280	118.10
27	A	1282	1217	9.26
28	A	1256	1192	1.63
29	A	1242	1179	196.58
30	A	1209	1148	98.52
31	A	1192	1131	0.82
32	A	1080	1025	11.13
33	A	1063	1009	0.46
34	A	1043	990	3.16
35	A	977	927	0.05
36	A	967	918	3.05
37	A	962	913	1.59
38	A	898	852	12.65
39	A	813	772	1.80
40	A	784	744	5.24
41	A	592	562	3.04
42	A	499	474	2.70
43	A	369	350	1.15
44	A	365	347	13.85
45	A	343	326	0.31
46	A	321	304	4.82
47	A	301	286	2.27
48	A	270	256	0.01
49	A	261	248	1.42
50	A	223	212	0.81
51	A	208	197	1.78
52	A	169	160	0.03
53	A	128	121	2.19
54	A	47	45	0.69

Unscaled Zero Point Vibrational Energy (zpe) 38895.1 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 36923.1 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 B1B95/6-31G*

A	B	C
0.10588	0.05078	0.04461

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.889	1.128	-0.002
C2	-0.970	-0.087	-0.000
C3	0.472	0.396	-0.000
C4	-1.206	-0.942	-1.250
C5	-1.206	-0.937	1.253
O6	1.339	-0.633	-0.000
O7	0.830	1.549	-0.000
C8	2.712	-0.256	0.000
H9	-1.718	1.748	-0.884
H10	-1.718	1.751	0.877
H11	-2.933	0.803	-0.002
H12	-0.543	-1.809	-1.265
H13	-1.038	-0.364	-2.163
H14	-2.240	-1.296	-1.263
H15	-0.543	-1.804	1.272
H16	-1.038	-0.356	2.164
H17	-2.240	-1.292	1.267
H18	3.276	-1.187	0.002
H19	2.947	0.337	0.885
H20	2.949	0.333	-0.887

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		1.5236	2.4723	2.5116	2.5116	3.6776	2.7518	4.8052	1.0916	1.0915	1.0932	3.4687	2.7603	2.7548	3.4687	2.7600	2.7550	5.6601	4.9805	4.9820
C2	1.5236		1.5205	1.5328	1.5329	2.3728	2.4321	3.6859	2.1698	2.1698	2.1557	2.1789	2.1817	2.1613	2.1789	2.1818	2.1614	4.3858	4.0380	4.0395
C3	2.4723	1.5205		2.4832	2.4827	1.3455	1.2074	2.3331	2.7211	2.7207	3.4295	2.7370	2.7448	3.4370	2.7363	2.7441	3.4367	3.2196	2.6295	2.6313
C4	2.5116	1.5328	2.4832		2.5037	2.8523	3.4511	4.1694	2.7626	3.4700	2.7545	1.0914	1.0934	1.0936	2.7464	3.4683	2.7440	4.6599	4.8417	4.3608
C5	2.5116	1.5329	2.4827	2.5037		2.8536	3.4491	4.1696	3.4700	2.7625	2.7545	2.7462	3.4684	2.7442	1.0914	1.0934	1.0936	4.6599	4.3595	4.8431
O6	3.6776	2.3728	1.3455	2.8523	2.8536		2.2403	1.4236	3.9743	3.9749	4.5074	2.5549	3.2250	3.8533	2.5561	3.2274	3.8542	2.0142	2.0759	2.0759
O7	2.7518	2.4321	1.2074	3.4511	3.4491	2.2403		2.6077	2.7040	2.7021	3.8364	3.8420	3.4386	4.3721	3.8399	3.4354	4.3707	3.6694	2.5953	2.5985
C8	4.8052	3.6859	2.3331	4.1694	4.1696	1.4236	2.6077		4.9419	4.9419	5.7439	3.8224	4.3305	5.2157	3.8223	4.3312	5.2158	1.0879	1.0910	1.0910
H9	1.0916	2.1698	2.7211	2.7626	3.4700	3.9743	2.7040	4.9419		1.7610	1.7746	3.7653	2.5609	3.1121	4.3179	3.7652	3.7606	5.8595	5.1849	4.8761
H10	1.0915	2.1698	2.7207	3.4700	2.7625	3.9749	2.7021	4.9419	1.7610		1.7746	4.3179	3.7654	3.7604	3.7652	2.5605	3.1124	5.8594	4.8746	5.1863
H11	1.0932	2.1557	3.4295	2.7545	2.7545	4.5074	3.8364	5.7439	1.7746	1.7746		3.7590	3.1024	2.5451	3.7591	3.1021	2.5454	6.5201	5.9651	5.9666
H12	3.4687	2.1789	2.7370	1.0914	2.7462	2.5549	3.8420	3.8224	3.7653	4.3179	3.7590		1.7720	1.7727	2.5366	3.7572	3.0916	4.0719	4.6273	4.1141
H13	2.7603	2.1817	2.7448	1.0934	3.4684	3.2250	3.4386	4.3305	2.5609	3.7654	3.1024	1.7720		1.7681	3.7572	4.3271	3.7515	4.8964	5.0659	4.2433
H14	2.7548	2.1613	3.4370	1.0936	2.7442	3.8533	4.3721	5.2157	3.1121	3.7604	2.5451	1.7727	1.7681		3.0922	3.7515	2.5299	5.6605	5.8473	5.4517
H15	3.4687	2.1789	2.7363	2.7464	1.0914	2.5561	3.8399	3.8223	4.3179	3.7652	3.7591	2.5366	3.7572	3.0922		1.7721	1.7727	4.0716	4.1126	4.6282
H16	2.7600	2.1818	2.7441	3.4683	1.0934	3.2274	3.4354	4.3312	3.7652	2.5605	3.1021	3.7572	4.3271	3.7515	1.7721		1.7681	4.8967	4.2425	5.0676
H17	2.7550	2.1614	3.4367	2.7440	1.0936	3.8542	4.3707	5.2158	3.7606	3.1124	2.5454	3.0916	3.7515	2.5299	1.7727	1.7681		5.6603	5.4504	5.8486
H18	5.6601	4.3858	3.2196	4.6599	4.6599	2.0142	3.6694	1.0879	5.8595	5.8594	6.5201	4.0719	4.8964	5.6605	4.0716	4.8967	5.6603		1.7911	1.7911
H19	4.9805	4.0380	2.6295	4.8417	4.3595	2.0759	2.5953	1.0910	5.1849	4.8746	5.9651	4.6273	5.0659	5.8473	4.1126	4.2425	5.4504	1.7911		1.7725
H20	4.9820	4.0395	2.6313	4.3608	4.8431	2.0759	2.5985	1.0910	4.8761	5.1863	5.9666	4.1141	4.2433	5.4517	4.6282	5.0676	5.8486	1.7911	1.7725

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	108.616	C1	C2	C4	110.521
C1	C2	C5	110.516	C2	C1	H9	111.058
C2	C1	H10	111.057	C2	C1	H11	109.835
C2	C3	O6	111.633	C2	C3	O7	125.757
C2	C4	H12	111.145	C2	C4	H13	111.250
C2	C4	H14	109.622	C2	C5	H15	111.140
C2	C5	H16	111.246	C2	C5	H17	109.623
C3	C2	C4	108.835	C3	C2	C5	108.800
C3	O6	C8	114.794	C4	C2	C5	109.509
O6	C3	O7	122.610	O6	C8	H18	105.866
O6	C8	H19	110.594	O6	C8	H20	110.590
H9	C1	H10	107.542	H9	C1	H11	108.630
H10	C1	H11	108.635	H12	C4	H13	108.397
H12	C4	H14	108.443	H13	C4	H14	107.883
H15	C5	H16	108.402	H15	C5	H17	108.444
H16	C5	H17	107.885	H18	C8	H19	110.576
H18	C8	H20	110.568	H19	C8	H20	108.642

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.470
2	C	-0.086
3	C	0.656
4	C	-0.485
5	C	-0.485
6	O	-0.468
7	O	-0.485
8	C	-0.260
9	H	0.175
10	H	0.175
11	H	0.155
12	H	0.180
13	H	0.169
14	H	0.165
15	H	0.180
16	H	0.169
17	H	0.166
18	H	0.179
19	H	0.185
20	H	0.185

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

	x	y	z	Total
	0.149	-1.726	0.001	1.733
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.049	-1.722	0.001
y	-1.722	-54.164	0.000
z	0.001	0.000	-48.220

Traceless
	x	y	z
x	8.143	-1.722	0.001
y	-1.722	-8.529	0.000
z	0.001	0.000	0.387

Polar
3z²-r²	0.774
x²-y²	11.115
xy	-1.722
xz	0.001
yz	0.000

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

	x	y	z
x	11.305	-0.147	-0.000
y	-0.147	9.944	-0.000
z	-0.000	-0.000	8.857

<r²> (average value of r²) Å²

<r²>	293.761
(<r²>)^1/2	17.139

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

using model chemistry: B1B95/6-31G*

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: B1B95/6-31G*

States and conformations

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