CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-384.223077
Energy at 298.15K	-384.236423
HF Energy	-384.223077
Nuclear repulsion energy	408.192097

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3069	13.06
2	A	3150	3039	25.59
3	A	3146	3035	1.10
4	A	3135	3025	27.67
5	A	3134	3024	14.72
6	A	3130	3020	28.36
7	A	3114	3004	22.46
8	A	3111	3002	10.08
9	A	3071	2963	22.81
10	A	3063	2956	19.38
11	A	3053	2946	9.45
12	A	3051	2944	26.50
13	A	1757	1695	128.02
14	A	1586	1531	23.67
15	A	1566	1511	19.31
16	A	1564	1509	8.96
17	A	1562	1508	3.61
18	A	1560	1505	0.01
19	A	1550	1496	0.17
20	A	1545	1490	8.70
21	A	1542	1488	0.00
22	A	1492	1439	9.18
23	A	1473	1421	10.17
24	A	1450	1399	10.92
25	A	1439	1389	10.98
26	A	1315	1269	9.76
27	A	1277	1232	6.52
28	A	1251	1207	4.18
29	A	1181	1139	5.16
30	A	1168	1127	349.64
31	A	1162	1121	0.46
32	A	1083	1045	0.46
33	A	1083	1045	27.84
34	A	1013	978	0.20
35	A	985	950	3.79
36	A	963	930	5.33
37	A	957	923	2.43
38	A	852	822	11.33
39	A	773	746	3.62
40	A	765	738	4.39
41	A	584	563	1.60
42	A	498	480	2.97
43	A	379	365	0.80
44	A	358	346	6.97
45	A	344	332	2.00
46	A	320	309	14.36
47	A	296	286	3.87
48	A	285	275	0.09
49	A	257	248	2.22
50	A	227	219	0.01
51	A	197	190	1.80
52	A	129	124	3.59
53	A	64	62	0.32
54	A	31	30	0.03

Unscaled Zero Point Vibrational Energy (zpe) 38608.7 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 37253.5 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 B3LYP/3-21G

A	B	C
0.10311	0.04980	0.04360

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.940	1.116	-0.000
C2	-0.987	-0.091	-0.000
C3	0.446	0.424	-0.000
C4	-1.190	-0.961	-1.266
C5	-1.190	-0.960	1.267
O6	1.337	-0.638	-0.000
O7	0.820	1.592	-0.000
C8	2.762	-0.251	0.000
H9	-1.770	1.736	-0.885
H10	-1.770	1.737	0.884
H11	-2.979	0.770	-0.000
H12	-0.459	-1.773	-1.279
H13	-1.065	-0.357	-2.172
H14	-2.202	-1.381	-1.265
H15	-0.459	-1.772	1.280
H16	-1.065	-0.356	2.172
H17	-2.202	-1.380	1.266
H18	3.306	-1.194	0.007
H19	2.998	0.346	0.884
H20	3.001	0.335	-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		1.5373	2.4840	2.5448	2.5448	3.7164	2.8006	4.8960	1.0942	1.0942	1.0950	3.4886	2.7656	2.8111	3.4886	2.7656	2.8110	5.7317	5.0744	5.0805
C2	1.5373		1.5233	1.5493	1.5494	2.3878	2.4698	3.7526	2.1762	2.1762	2.1693	2.1779	2.1897	2.1769	2.1779	2.1897	2.1769	4.4329	4.1052	4.1087
C3	2.4840	1.5233		2.4895	2.4895	1.3862	1.2262	2.4120	2.7235	2.7233	3.4421	2.6986	2.7590	3.4453	2.6987	2.7589	3.4453	3.2859	2.7015	2.7071
C4	2.5448	1.5493	2.4895		2.5328	2.8448	3.4871	4.2100	2.7848	3.4983	2.7923	1.0925	1.0961	1.0956	2.7703	3.4935	2.7587	4.6788	4.8856	4.4025
C5	2.5448	1.5494	2.4895	2.5328		2.8450	3.4869	4.2100	3.4983	2.7849	2.7921	2.7704	3.4935	2.7586	1.0925	1.0960	1.0956	4.6751	4.4033	4.8883
O6	3.7164	2.3878	1.3862	2.8448	2.8450		2.2890	1.4765	4.0094	4.0093	4.5393	2.4801	3.2510	3.8308	2.4804	3.2511	3.8310	2.0461	2.1233	2.1233
O7	2.8006	2.4698	1.2262	3.4871	3.4869	2.2890		2.6768	2.7414	2.7409	3.8867	3.8204	3.4743	4.4239	3.8202	3.4737	4.4237	3.7336	2.6597	2.6701
C8	4.8960	3.7526	2.4120	4.2100	4.2100	1.4765	2.6768		5.0271	5.0269	5.8304	3.7854	4.4021	5.2455	3.7855	4.4019	5.2456	1.0888	1.0928	1.0928
H9	1.0942	2.1762	2.7235	2.7848	3.4983	4.0094	2.7414	5.0271		1.7698	1.7827	3.7666	2.5558	3.1698	4.3263	3.7711	3.8114	5.9288	5.2721	4.9726
H10	1.0942	2.1762	2.7233	3.4983	2.7849	4.0093	2.7409	5.0269	1.7698		1.7827	4.3262	3.7710	3.8115	3.7667	2.5559	3.1699	5.9266	4.9661	5.2800
H11	1.0950	2.1693	3.4421	2.7923	2.7921	4.5393	3.8867	5.8304	1.7827	1.7827		3.8010	3.1059	2.6134	3.8008	3.1057	2.6131	6.5843	6.0560	6.0610
H12	3.4886	2.1779	2.6986	1.0925	2.7704	2.4801	3.8204	3.7854	3.7666	4.3262	3.8010		1.7807	1.7860	2.5589	3.7799	3.1091	4.0211	4.5959	4.0701
H13	2.7656	2.1897	2.7590	1.0961	3.4935	3.2510	3.4743	4.4021	2.5558	3.7710	3.1059	1.7807		1.7787	3.7799	4.3444	3.7627	4.9559	5.1327	4.3190
H14	2.8111	2.1769	3.4453	1.0956	2.7586	3.8308	4.4239	5.2455	3.1698	3.8115	2.6134	1.7860	1.7787		3.1089	3.7627	2.5307	5.6561	5.8853	5.4910
H15	3.4886	2.1779	2.6987	2.7703	1.0925	2.4804	3.8202	3.7855	4.3263	3.7667	3.8008	2.5589	3.7799	3.1089		1.7807	1.7860	4.0169	4.0739	4.5964
H16	2.7656	2.1897	2.7589	3.4935	1.0960	3.2511	3.4737	4.4019	3.7711	2.5559	3.1057	3.7799	4.3444	3.7627	1.7807		1.7787	4.9498	4.3195	5.1376
H17	2.8110	2.1769	3.4453	2.7587	1.0956	3.8310	4.4237	5.2456	3.8114	3.1699	2.6131	3.1091	3.7627	2.5307	1.7860	1.7787		5.6531	5.4919	5.8874
H18	5.7317	4.4329	3.2859	4.6788	4.6751	2.0461	3.7336	1.0888	5.9288	5.9266	6.5843	4.0211	4.9559	5.6561	4.0169	4.9498	5.6531		1.7992	1.7990
H19	5.0744	4.1052	2.7015	4.8856	4.4033	2.1233	2.6597	1.0928	5.2721	4.9661	6.0560	4.5959	5.1327	5.8853	4.0739	4.3195	5.4919	1.7992		1.7755
H20	5.0805	4.1087	2.7071	4.4025	4.8883	2.1233	2.6701	1.0928	4.9726	5.2800	6.0610	4.0701	4.3190	5.4910	4.5964	5.1376	5.8874	1.7990	1.7755

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	108.505	C1	C2	C4	111.069
C1	C2	C5	111.066	C2	C1	H9	110.452
C2	C1	H10	110.452	C2	C1	H11	109.860
C2	C3	O6	110.220	C2	C3	O7	127.532
C2	C4	H12	109.845	C2	C4	H13	110.562
C2	C4	H14	109.587	C2	C5	H15	109.845
C2	C5	H16	110.560	C2	C5	H17	109.586
C3	C2	C4	108.232	C3	C2	C5	108.231
C3	O6	C8	114.787	C4	C2	C5	109.643
O6	C3	O7	122.248	O6	C8	H18	104.794
O6	C8	H19	110.580	O6	C8	H20	110.577
H9	C1	H10	107.952	H9	C1	H11	109.040
H10	C1	H11	109.041	H12	C4	H13	108.908
H12	C4	H14	109.417	H13	C4	H14	108.495
H15	C5	H16	108.909	H15	C5	H17	109.417
H16	C5	H17	108.496	H18	C8	H19	111.118
H18	C8	H20	111.094	H19	C8	H20	108.661

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.495
2	C	-0.284
3	C	0.750
4	C	-0.503
5	C	-0.503
6	O	-0.512
7	O	-0.496
8	C	-0.339
9	H	0.198
10	H	0.198
11	H	0.181
12	H	0.208
13	H	0.190
14	H	0.188
15	H	0.208
16	H	0.190
17	H	0.188
18	H	0.209
19	H	0.213
20	H	0.213

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

	x	y	z	Total
	0.339	-1.478	0.001	1.517
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.726	-1.502	0.002
y	-1.502	-54.877	-0.001
z	0.002	-0.001	-48.733

Traceless
	x	y	z
x	9.080	-1.502	0.002
y	-1.502	-9.148	-0.001
z	0.002	-0.001	0.069

Polar
3z²-r²	0.137
x²-y²	12.152
xy	-1.502
xz	0.002
yz	-0.001

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

	x	y	z
x	10.895	-0.150	-0.001
y	-0.150	9.353	-0.000
z	-0.001	-0.000	8.214

<r²> (average value of r²) Å²

<r²>	299.477
(<r²>)^1/2	17.305

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

using model chemistry: B3LYP/3-21G

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: B3LYP/3-21G

States and conformations

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