CCCBDB calculation results Page

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

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-269.389224
Energy at 298.15K	-269.401832
Nuclear repulsion energy	256.553837

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 BLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3480	3219	61.18
2	A	3378	3125	1.68
3	A	3377	3125	3.76
4	A	3376	3123	3.78
5	A	3370	3118	7.70
6	A	3368	3116	0.69
7	A	3361	3109	4.08
8	A	3255	3012	5.98
9	A	3210	2970	4.04
10	A	3208	2968	4.69
11	A	3202	2963	2.75
12	A	3117	2884	25.58
13	A	1655	1531	2.32
14	A	1651	1528	1.65
15	A	1644	1521	0.88
16	A	1640	1518	1.90
17	A	1640	1517	5.17
18	A	1633	1510	2.91
19	A	1543	1427	4.35
20	A	1524	1410	2.89
21	A	1512	1398	1.07
22	A	1507	1394	0.12
23	A	1432	1325	2.14
24	A	1427	1320	0.25
25	A	1405	1300	17.93
26	A	1323	1224	21.45
27	A	1243	1150	9.82
28	A	1220	1129	4.38
29	A	1183	1095	1.17
30	A	1139	1054	25.14
31	A	1081	1000	8.57
32	A	1038	961	7.24
33	A	1012	936	0.97
34	A	989	915	0.52
35	A	967	894	4.80
36	A	912	844	0.49
37	A	803	743	2.26
38	A	505	467	0.97
39	A	433	401	3.08
40	A	394	365	0.48
41	A	361	334	9.92
42	A	331	306	1.14
43	A	317	294	48.39
44	A	247	229	0.85
45	A	205	190	0.41
46	A	194	180	0.61
47	A	185	171	0.09
48	A	66	61	0.56

Unscaled Zero Point Vibrational Energy (zpe) 38030.8 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 35186.1 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 BLYP/STO-3G

A	B	C
0.13612	0.09459	0.06074

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.582	-1.197	0.036
H2	-2.542	-1.184	-0.517
H3	-1.027	-2.121	-0.225
H4	-1.802	-1.214	1.122
C5	1.709	1.108	-0.099
H6	1.344	2.083	0.279
H7	2.720	0.931	0.323
H8	1.794	1.162	-1.203
O9	1.251	-1.399	-0.112
H10	2.164	-1.425	0.396
C11	0.731	-0.068	0.326
H12	0.611	-0.030	1.446
C13	-0.713	0.063	-0.335
H14	-0.574	0.076	-1.441
C15	-1.444	1.389	0.093
H16	-1.541	1.444	1.197
H17	-0.893	2.284	-0.256
H18	-2.462	1.418	-0.346

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.1086	1.1083	1.1087	4.0197	4.4025	4.8081	4.3007	2.8438	3.7703	2.5896	2.8564	1.5749	2.1954	2.5910	2.8854	3.5613	2.7857
H2	1.1086		1.8056	1.7994	4.8472	5.1393	5.7333	4.9776	3.8211	4.8007	3.5591	3.8896	2.2210	2.5132	2.8634	3.2931	3.8492	2.6085
H3	1.1083	1.8056		1.7994	4.2335	4.8529	4.8637	4.4375	2.3924	3.3249	2.7579	3.1378	2.2089	2.5521	3.5492	3.8720	4.4075	3.8206
H4	1.1087	1.7994	1.7994		4.3823	4.6343	5.0682	4.8970	3.2982	4.0378	2.8915	2.7068	2.2224	3.1216	2.8216	2.6713	3.8681	3.0846
C5	4.0197	4.8472	4.2335	4.3823		1.1081	1.1100	1.1083	2.5479	2.6202	1.5871	2.2109	2.6481	2.8416	3.1715	3.5151	2.8599	4.1896
H6	4.4025	5.1393	4.8529	4.6343	1.1081		1.7946	1.8026	3.5051	3.6043	2.2373	2.5227	2.9483	3.2662	2.8797	3.0947	2.3095	3.9143
H7	4.8081	5.7333	4.8637	5.0682	1.1100	1.7946		1.7997	2.7887	2.4218	2.2262	2.5756	3.6019	3.8333	4.1957	4.3800	3.9014	5.2476
H8	4.3007	4.9776	4.4375	4.8970	1.1083	1.8026	1.7997		2.8358	3.0632	2.2315	3.1367	2.8718	2.6159	3.4959	4.1188	3.0626	4.3494
O9	2.8438	3.8211	2.3924	3.2982	2.5479	3.5051	2.7887	2.8358		1.0454	1.4946	2.1706	2.4586	2.6971	3.8835	4.1943	4.2645	4.6665
H10	3.7703	4.8007	3.3249	4.0378	2.6202	3.6043	2.4218	3.0632	1.0454		1.9753	2.3372	3.3209	3.6232	4.5863	4.7543	4.8510	5.4805
C11	2.5896	3.5591	2.7579	2.8915	1.5871	2.2373	2.2262	2.2315	1.4946	1.9753		1.1277	1.5931	2.2010	2.6283	2.8647	2.9169	3.5848
H12	2.8564	3.8896	3.1378	2.7068	2.2109	2.5227	2.5756	3.1367	2.1706	2.3372	1.1277		2.2215	3.1230	2.8405	2.6204	3.2428	3.8405
C13	1.5749	2.2210	2.2089	2.2224	2.6481	2.9483	3.6019	2.8718	2.4586	3.3209	1.5931	2.2215		1.1149	1.5742	2.2227	2.2303	2.2125
H14	2.1954	2.5132	2.5521	3.1216	2.8416	3.2662	3.8333	2.6159	2.6971	3.6232	2.2010	3.1230	1.1149		2.1994	3.1250	2.5265	2.5625
C15	2.5910	2.8634	3.5492	2.8216	3.1715	2.8797	4.1957	3.4959	3.8835	4.5863	2.6283	2.8405	1.5742	2.1994		1.1089	1.1079	1.1087
H16	2.8854	3.2931	3.8720	2.6713	3.5151	3.0947	4.3800	4.1188	4.1943	4.7543	2.8647	2.6204	2.2227	3.1250	1.1089		1.7992	1.7963
H17	3.5613	3.8492	4.4075	3.8681	2.8599	2.3095	3.9014	3.0626	4.2645	4.8510	2.9169	3.2428	2.2303	2.5265	1.1079	1.7992		1.7947
H18	2.7857	2.6085	3.8206	3.0846	4.1896	3.9143	5.2476	4.3494	4.6665	5.4805	3.5848	3.8405	2.2125	2.5625	1.1087	1.7963	1.7947

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	109.656	C1	C13	H14	108.197
C1	C13	C15	110.728	H2	C1	H3	109.071
H2	C1	H4	108.487	H2	C1	C13	110.514
H3	C1	H4	108.513	H3	C1	C13	109.594
H4	C1	C13	110.615	C5	C11	O9	111.504
C5	C11	H12	107.851	C5	C11	C13	112.748
H6	C5	H7	108.009	H6	C5	H8	108.837
H6	C5	C11	110.965	H7	C5	H8	108.450
H7	C5	C11	109.999	H8	C5	C11	110.505
O9	C11	H12	110.966	O9	C11	C13	105.505
H10	O9	C11	100.610	C11	C13	H14	107.415
C11	C13	C15	112.159	H12	C11	C13	108.250
C13	C15	H16	110.675	C13	C15	H17	111.334
C13	C15	H18	109.896	H14	C13	C15	108.544
H16	C15	H17	108.517	H16	C15	H18	108.199
H17	C15	H18	108.126

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.214
2	H	0.067
3	H	0.081
4	H	0.066
5	C	-0.224
6	H	0.073
7	H	0.065
8	H	0.073
9	O	-0.227
10	H	0.149
11	C	0.023
12	H	0.052
13	C	-0.046
14	H	0.068
15	C	-0.214
16	H	0.068
17	H	0.069
18	H	0.071

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

	x	y	z	Total
	0.556	0.770	0.683	1.170
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.314	-0.349	1.497
y	-0.349	-38.427	-0.926
z	1.497	-0.926	-36.499

Traceless
	x	y	z
x	3.149	-0.349	1.497
y	-0.349	-3.020	-0.926
z	1.497	-0.926	-0.129

Polar
3z²-r²	-0.257
x²-y²	4.112
xy	-0.349
xz	1.497
yz	-0.926

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

	x	y	z
x	5.422	-0.229	0.204
y	-0.229	4.914	0.023
z	0.204	0.023	4.030

<r²> (average value of r²) Å²

<r²>	203.586
(<r²>)^1/2	14.268

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

using model chemistry: BLYP/STO-3G

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: BLYP/STO-3G

States and conformations

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