CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-273.097314
Energy at 298.15K	-273.110677
HF Energy	-273.097314
Nuclear repulsion energy	264.048342

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3818	3694	20.85
2	A	3118	3017	15.86
3	A	3105	3004	24.55
4	A	3094	2994	34.37
5	A	3080	2980	85.33
6	A	3077	2977	10.26
7	A	3072	2972	9.76
8	A	3024	2925	24.87
9	A	3022	2923	46.87
10	A	3017	2919	19.61
11	A	3001	2904	11.55
12	A	2946	2851	37.73
13	A	1519	1469	7.66
14	A	1507	1458	3.37
15	A	1500	1451	11.28
16	A	1496	1447	3.13
17	A	1490	1442	3.28
18	A	1489	1441	4.02
19	A	1426	1380	7.11
20	A	1409	1363	14.72
21	A	1408	1362	4.50
22	A	1401	1355	2.15
23	A	1368	1324	4.85
24	A	1346	1302	4.48
25	A	1336	1292	9.29
26	A	1267	1226	26.69
27	A	1192	1153	3.17
28	A	1177	1138	12.99
29	A	1143	1106	6.66
30	A	1091	1055	70.03
31	A	1060	1025	18.30
32	A	993	961	3.31
33	A	967	935	2.06
34	A	940	909	15.60
35	A	933	903	5.92
36	A	885	856	10.81
37	A	783	758	1.54
38	A	524	507	2.84
39	A	458	443	8.83
40	A	412	399	0.97
41	A	366	354	2.32
42	A	359	347	2.22
43	A	278	269	1.97
44	A	254	246	97.31
45	A	230	223	4.42
46	A	222	214	0.06
47	A	206	199	0.38
48	A	78	75	1.89

Unscaled Zero Point Vibrational Energy (zpe) 35943.0 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 34774.9 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
0.14611	0.09914	0.06420

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.580	-1.149	0.074
H2	-2.552	-1.078	-0.416
H3	-1.124	-2.097	-0.203
H4	-1.754	-1.158	1.153
C5	1.642	1.069	-0.046
H6	1.298	2.014	0.373
H7	2.640	0.879	0.356
H8	1.729	1.175	-1.129
O9	1.257	-1.327	-0.146
H10	2.108	-1.474	0.274
C11	0.706	-0.087	0.304
H12	0.580	-0.117	1.396
C13	-0.692	0.036	-0.321
H14	-0.549	0.010	-1.406
C15	-1.370	1.360	0.047
H16	-1.452	1.472	1.131
H17	-0.833	2.225	-0.340
H18	-2.381	1.392	-0.362

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0911	1.0875	1.0932	3.9139	4.2873	4.6904	4.2193	2.8517	3.7081	2.5310	2.7349	1.5331	2.1441	2.5183	2.8288	3.4810	2.6994
H2	1.0911		1.7670	1.7625	4.7267	5.0013	5.6022	4.8908	3.8273	4.7279	3.4808	3.7444	2.1710	2.4856	2.7493	3.1793	3.7251	2.4767
H3	1.0875	1.7670		1.7654	4.2071	4.8062	4.8304	4.4390	2.5033	3.3261	2.7645	3.0627	2.1796	2.4930	3.4747	3.8235	4.3341	3.7114
H4	1.0932	1.7625	1.7654		4.2352	4.4714	4.9087	4.7739	3.2845	3.9740	2.8146	2.5680	2.1747	3.0606	2.7777	2.6475	3.8119	3.0316
C5	3.9139	4.7267	4.2071	4.2352		1.0896	1.0924	1.0911	2.4291	2.6051	1.5286	2.1477	2.5669	2.7875	3.0278	3.3346	2.7476	4.0481
H6	4.2873	5.0013	4.8062	4.4714	1.0896		1.7580	1.7733	3.3819	3.5825	2.1848	2.4705	2.8901	3.2545	2.7665	2.9036	2.2570	3.8027
H7	4.6904	5.6022	4.8304	4.9087	1.0924	1.7580		1.7662	2.6513	2.4133	2.1625	2.5128	3.5023	3.7448	4.0507	4.2064	3.7892	5.0975
H8	4.2193	4.8908	4.4390	4.7739	1.0911	1.7733	1.7662		2.7293	3.0211	2.1663	3.0596	2.7949	2.5738	3.3204	3.9134	2.8794	4.1869
O9	2.8517	3.8273	2.5033	3.2845	2.4291	3.3819	2.6513	2.7293		0.9603	1.4295	2.0739	2.3850	2.5757	3.7635	4.0993	4.1265	4.5470
H10	3.7081	4.7279	3.3261	3.9740	2.6051	3.5825	2.4133	3.0211	0.9603		1.9721	2.3312	3.2363	3.4756	4.4926	4.6993	4.7657	5.3635
C11	2.5310	3.4808	2.7645	2.8146	1.5286	2.1848	2.1625	2.1663	1.4295	1.9721		1.0996	1.5357	2.1225	2.5441	2.7877	2.8517	3.4869
H12	2.7349	3.7444	3.0627	2.5680	2.1477	2.4705	2.5128	3.0596	2.0739	2.3312	1.0996		2.1418	3.0229	2.7937	2.5927	3.2398	3.7592
C13	1.5331	2.1710	2.1796	2.1747	2.5669	2.8901	3.5023	2.7949	2.3850	3.2363	1.5357	2.1418		1.0947	1.5325	2.1785	2.1937	2.1662
H14	2.1441	2.4856	2.4930	3.0606	2.7875	3.2545	3.7448	2.5738	2.5757	3.4756	2.1225	3.0229	1.0947		2.1471	3.0642	2.4750	2.5215
C15	2.5183	2.7493	3.4747	2.7777	3.0278	2.7665	4.0507	3.3204	3.7635	4.4926	2.5441	2.7937	1.5325	2.1471		1.0929	1.0896	1.0905
H16	2.8288	3.1793	3.8235	2.6475	3.3346	2.9036	4.2064	3.9134	4.0993	4.6993	2.7877	2.5927	2.1785	3.0642	1.0929		1.7654	1.7601
H17	3.4810	3.7251	4.3341	3.8119	2.7476	2.2570	3.7892	2.8794	4.1265	4.7657	2.8517	3.2398	2.1937	2.4750	1.0896	1.7654		1.7582
H18	2.6994	2.4767	3.7114	3.0316	4.0481	3.8027	5.0975	4.1869	4.5470	5.3635	3.4869	3.7592	2.1662	2.5215	1.0905	1.7601	1.7582

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	111.125	C1	C13	H14	108.195
C1	C13	C15	110.460	H2	C1	H3	108.405
H2	C1	H4	107.594	H2	C1	C13	110.516
H3	C1	H4	108.104	H3	C1	C13	111.412
H4	C1	C13	110.683	C5	C11	O9	110.364
C5	C11	H12	108.501	C5	C11	C13	113.790
H6	C5	H7	107.352	H6	C5	H8	108.811
H6	C5	C11	112.031	H7	C5	H8	107.979
H7	C5	C11	110.078	H8	C5	C11	110.455
O9	C11	H12	109.486	O9	C11	C13	107.036
H10	O9	C11	109.663	C11	C13	H14	106.377
C11	C13	C15	112.026	H12	C11	C13	107.572
C13	C15	H16	111.041	C13	C15	H17	112.476
C13	C15	H18	110.207	H14	C13	C15	108.467
H16	C15	H17	107.972	H16	C15	H18	107.434
H17	C15	H18	107.510

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-1.047
2	H	0.154
3	H	0.205
4	H	0.158
5	C	-0.883
6	H	0.189
7	H	0.123
8	H	0.185
9	O	-0.629
10	H	0.077
11	C	0.622
12	H	0.162
13	C	0.924
14	H	0.216
15	C	-0.948
16	H	0.170
17	H	0.182
18	H	0.139

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

	x	y	z	Total
	0.721	1.092	0.748	1.507
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.226	-0.547	1.951
y	-0.547	-42.828	-1.146
z	1.951	-1.146	-40.481

Traceless
	x	y	z
x	4.428	-0.547	1.951
y	-0.547	-3.974	-1.146
z	1.951	-1.146	-0.454

Polar
3z²-r²	-0.907
x²-y²	5.602
xy	-0.547
xz	1.951
yz	-1.146

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

	x	y	z
x	11.320	0.113	-0.035
y	0.113	10.723	-0.001
z	-0.035	-0.001	9.204

<r²> (average value of r²) Å²

<r²>	196.440
(<r²>)^1/2	14.016

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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