CCCBDB calculation results Page

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

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-271.260663
Energy at 298.15K	-271.274538
Nuclear repulsion energy	265.182838

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 HF/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4185	3802	45.62
2	A	3265	2966	26.93
3	A	3248	2951	40.14
4	A	3231	2936	60.41
5	A	3219	2924	140.78
6	A	3213	2919	17.56
7	A	3204	2910	15.16
8	A	3160	2871	39.05
9	A	3159	2870	65.98
10	A	3153	2864	5.68
11	A	3150	2861	23.35
12	A	3112	2828	39.58
13	A	1638	1488	7.21
14	A	1624	1475	2.51
15	A	1619	1471	9.12
16	A	1614	1466	4.26
17	A	1608	1461	2.90
18	A	1606	1459	3.22
19	A	1555	1413	8.86
20	A	1544	1402	5.05
21	A	1540	1399	9.63
22	A	1528	1388	4.77
23	A	1498	1361	7.09
24	A	1462	1328	0.87
25	A	1451	1318	23.63
26	A	1374	1249	41.98
27	A	1289	1171	7.69
28	A	1276	1160	34.13
29	A	1247	1133	12.36
30	A	1196	1086	70.10
31	A	1152	1047	8.75
32	A	1070	972	2.57
33	A	1037	942	4.33
34	A	1028	934	12.75
35	A	1003	911	0.82
36	A	952	865	5.31
37	A	838	761	2.30
38	A	562	511	4.44
39	A	494	449	9.41
40	A	442	402	1.46
41	A	396	360	7.77
42	A	389	354	2.14
43	A	307	279	29.80
44	A	299	271	92.30
45	A	252	229	2.64
46	A	243	220	0.13
47	A	221	200	0.32
48	A	84	76	1.47

Unscaled Zero Point Vibrational Energy (zpe) 38366.1 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 34855.6 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 HF/6-311G**

A	B	C
0.14757	0.09955	0.06464

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.578	-1.142	0.071
H2	-2.543	-1.073	-0.423
H3	-1.120	-2.083	-0.203
H4	-1.757	-1.153	1.145
C5	1.659	1.047	-0.049
H6	1.338	1.994	0.370
H7	2.650	0.836	0.347
H8	1.744	1.150	-1.126
O9	1.236	-1.316	-0.143
H10	2.070	-1.464	0.264
C11	0.704	-0.089	0.305
H12	0.587	-0.123	1.391
C13	-0.689	0.042	-0.321
H14	-0.548	0.017	-1.400
C15	-1.370	1.364	0.050
H16	-1.442	1.480	1.130
H17	-0.843	2.226	-0.345
H18	-2.379	1.390	-0.349

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0865	1.0817	1.0887	3.9088	4.2924	4.6753	4.2100	2.8273	3.6674	2.5236	2.7326	1.5318	2.1372	2.5149	2.8305	3.4724	2.6888
H2	1.0865		1.7589	1.7555	4.7207	5.0093	5.5855	4.8803	3.7974	4.6807	3.4697	3.7401	2.1660	2.4742	2.7453	3.1834	3.7118	2.4690
H3	1.0817	1.7589		1.7577	4.1882	4.7951	4.7994	4.4171	2.4790	3.2835	2.7500	3.0495	2.1719	2.4838	3.4654	3.8175	4.3204	3.6970
H4	1.0887	1.7555	1.7577		4.2338	4.4806	4.8996	4.7663	3.2623	3.9396	2.8088	2.5719	2.1715	3.0505	2.7717	2.6508	3.8038	3.0138
C5	3.9088	4.7207	4.1882	4.2338		1.0841	1.0877	1.0861	2.4017	2.5636	1.5254	2.1418	2.5677	2.7852	3.0464	3.3452	2.7816	4.0633
H6	4.2924	5.0093	4.7951	4.4806	1.0841		1.7498	1.7656	3.3505	3.5364	2.1781	2.4668	2.8971	3.2559	2.7983	2.9275	2.3070	3.8338
H7	4.6753	5.5855	4.7994	4.8996	1.0877	1.7498		1.7574	2.6204	2.3734	2.1549	2.5024	3.4957	3.7349	4.0647	4.2154	3.8224	5.1067
H8	4.2100	4.8803	4.4171	4.7663	1.0861	1.7656	1.7574		2.7027	2.9787	2.1605	3.0487	2.7923	2.5721	3.3357	3.9183	2.9095	4.2030
O9	2.8273	3.7974	2.4790	3.2623	2.4017	3.3505	2.6204	2.7027		0.9399	1.4104	2.0483	2.3625	2.5576	3.7428	4.0751	4.1120	4.5202
H10	3.6674	4.6807	3.2835	3.9396	2.5636	3.5364	2.3734	2.9787	0.9399		1.9394	2.2955	3.1976	3.4381	4.4587	4.6642	4.7411	5.3216
C11	2.5236	3.4697	2.7500	2.8088	1.5254	2.1781	2.1549	2.1605	1.4104	1.9394		1.0921	1.5323	2.1184	2.5447	2.7829	2.8591	3.4811
H12	2.7326	3.7401	3.0495	2.5719	2.1418	2.4668	2.5024	3.0487	2.0483	2.2955	1.0921		2.1410	3.0163	2.7997	2.5989	3.2520	3.7568
C13	1.5318	2.1660	2.1719	2.1715	2.5677	2.8971	3.4957	2.7923	2.3625	3.1976	1.5323	2.1410		1.0890	1.5322	2.1763	2.1894	2.1619
H14	2.1372	2.4742	2.4838	3.0505	2.7852	3.2559	3.7349	2.5721	2.5576	3.4381	2.1184	3.0163	1.0890		2.1428	3.0559	2.4661	2.5183
C15	2.5149	2.7453	3.4654	2.7717	3.0464	2.7983	4.0647	3.3357	3.7428	4.4587	2.5447	2.7997	1.5322	2.1428		1.0884	1.0845	1.0856
H16	2.8305	3.1834	3.8175	2.6508	3.3452	2.9275	4.2154	3.9183	4.0751	4.6642	2.7829	2.5989	2.1763	3.0559	1.0884		1.7578	1.7527
H17	3.4724	3.7118	4.3204	3.8038	2.7816	2.3070	3.8224	2.9095	4.1120	4.7411	2.8591	3.2520	2.1894	2.4661	1.0845	1.7578		1.7488
H18	2.6888	2.4690	3.6970	3.0138	4.0633	3.8338	5.1067	4.2030	4.5202	5.3216	3.4811	3.7568	2.1619	2.5183	1.0856	1.7527	1.7488

picture of 2-Butanol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C13	C11	110.897	C1	C13	H14	108.077
C1	C13	C15	110.325	H2	C1	H3	108.431
H2	C1	H4	107.618	H2	C1	C13	110.483
H3	C1	H4	108.155	H3	C1	C13	111.243
H4	C1	C13	110.791	C5	C11	O9	109.720
C5	C11	H12	108.696	C5	C11	C13	114.225
H6	C5	H7	107.355	H6	C5	H8	108.897
H6	C5	C11	112.059	H7	C5	H8	107.894
H7	C5	C11	109.977	H8	C5	C11	110.520
O9	C11	H12	109.210	O9	C11	C13	106.725
H10	O9	C11	109.582	C11	C13	H14	106.601
C11	C13	C15	112.270	H12	C11	C13	108.162
C13	C15	H16	111.157	C13	C15	H17	112.462
C13	C15	H18	110.178	H14	C13	C15	108.485
H16	C15	H17	107.990	H16	C15	H18	107.455
H17	C15	H18	107.392

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.217
2	H	0.085
3	H	0.119
4	H	0.076
5	C	-0.213
6	H	0.093
7	H	0.075
8	H	0.097
9	O	-0.485
10	H	0.243
11	C	0.128
12	H	0.072
13	C	-0.219
14	H	0.101
15	C	-0.228
16	H	0.084
17	H	0.095
18	H	0.095

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

	x	y	z	Total
	0.827	0.970	0.938	1.582
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.870	-0.913	2.201
y	-0.913	-42.220	-1.430
z	2.201	-1.430	-39.994

Traceless
	x	y	z
x	4.237	-0.913	2.201
y	-0.913	-3.788	-1.430
z	2.201	-1.430	-0.450

Polar
3z²-r²	-0.899
x²-y²	5.350
xy	-0.913
xz	2.201
yz	-1.430

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

	x	y	z
x	9.455	0.079	0.092
y	0.079	8.779	-0.013
z	0.092	-0.013	7.815

<r²> (average value of r²) Å²

<r²>	195.032
(<r²>)^1/2	13.965

All results from a given calculation for C₅H₁₂O (2-Butanol, 3-methyl-)

using model chemistry: HF/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 C5H12O (2-Butanol, 3-methyl-)

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

States and conformations

All results from a given calculation for C₅H₁₂O (2-Butanol, 3-methyl-)