CCCBDB calculation results Page

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

Energy calculated at BLYP/6-311G**

	hartrees
Energy at 0K	-272.914483
Energy at 298.15K	-272.927720
Nuclear repulsion energy	261.487173

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3683	3669	8.47
2	A	3049	3037	18.56
3	A	3028	3016	32.54
4	A	3019	3008	42.51
5	A	3006	2994	95.26
6	A	3002	2990	19.94
7	A	2998	2986	9.06
8	A	2952	2940	33.63
9	A	2949	2937	46.84
10	A	2945	2934	20.62
11	A	2927	2916	12.73
12	A	2860	2848	47.84
13	A	1486	1480	8.19
14	A	1475	1469	2.76
15	A	1465	1460	11.44
16	A	1460	1454	3.66
17	A	1457	1451	2.36
18	A	1456	1451	5.04
19	A	1390	1384	6.21
20	A	1371	1365	11.86
21	A	1368	1363	9.25
22	A	1361	1356	0.38
23	A	1331	1325	3.98
24	A	1307	1302	4.52
25	A	1302	1297	11.09
26	A	1236	1232	28.14
27	A	1157	1152	3.77
28	A	1139	1135	10.39
29	A	1102	1098	2.94
30	A	1058	1054	47.63
31	A	1012	1008	28.01
32	A	968	964	4.81
33	A	937	933	1.86
34	A	913	909	0.23
35	A	901	897	21.86
36	A	852	849	13.75
37	A	758	755	2.12
38	A	509	507	3.44
39	A	444	442	8.49
40	A	403	401	1.24
41	A	360	358	4.55
42	A	353	352	1.92
43	A	276	275	7.08
44	A	270	269	91.64
45	A	236	235	0.59
46	A	220	219	0.02
47	A	208	207	0.31
48	A	77	77	1.35

Unscaled Zero Point Vibrational Energy (zpe) 35014.9 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 34878.3 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/6-311G**

A	B	C
0.14315	0.09724	0.06296

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.582	-1.167	0.065
H2	-2.552	-1.119	-0.451
H3	-1.090	-2.110	-0.200
H4	-1.780	-1.177	1.149
C5	1.675	1.069	-0.058
H6	1.336	2.042	0.326
H7	2.672	0.879	0.369
H8	1.783	1.137	-1.151
O9	1.253	-1.343	-0.139
H10	2.122	-1.451	0.282
C11	0.710	-0.072	0.315
H12	0.589	-0.097	1.418
C13	-0.699	0.045	-0.320
H14	-0.548	0.025	-1.414
C15	-1.401	1.372	0.054
H16	-1.500	1.476	1.146
H17	-0.864	2.254	-0.323
H18	-2.415	1.398	-0.372

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.1002	1.0960	1.1025	3.9523	4.3446	4.7300	4.2552	2.8472	3.7211	2.5518	2.7727	1.5474	2.1623	2.5451	2.8560	3.5161	2.7318
H2	1.1002		1.7841	1.7780	4.7766	5.0713	5.6536	4.9375	3.8244	4.7434	3.5108	3.7957	2.1925	2.5010	2.7907	3.2237	3.7742	2.5226
H3	1.0960	1.7841		1.7793	4.2154	4.8368	4.8382	4.4384	2.4654	3.3141	2.7665	3.0800	2.1928	2.5148	3.5047	3.8513	4.3708	3.7536
H4	1.1025	1.7780	1.7793		4.2939	4.5545	4.9652	4.8309	3.2988	4.0063	2.8486	2.6173	2.1953	3.0874	2.8001	2.6669	3.8435	3.0573
C5	3.9523	4.7766	4.2154	4.2939		1.0991	1.1017	1.0999	2.4503	2.5820	1.5408	2.1716	2.5990	2.8055	3.0928	3.4198	2.8140	4.1149
H6	4.3446	5.0713	4.8368	4.5545	1.0991		1.7715	1.7888	3.4175	3.5799	2.2050	2.5141	2.9238	3.2630	2.8311	3.0060	2.3037	3.8693
H7	4.7300	5.6536	4.8382	4.9652	1.1017	1.7715		1.7800	2.6853	2.3953	2.1814	2.5276	3.5408	3.7789	4.1150	4.2854	3.8566	5.1668
H8	4.2552	4.9375	4.4384	4.8309	1.0999	1.7888	1.7800		2.7306	2.9776	2.1823	3.0892	2.8363	2.5963	3.4123	4.0210	2.9898	4.2776
O9	2.8472	3.8244	2.4654	3.2988	2.4503	3.4175	2.6853	2.7306		0.9722	1.4541	2.1014	2.4017	2.5960	3.8013	4.1439	4.1772	4.5846
H10	3.7211	4.7434	3.3141	4.0063	2.5820	3.5799	2.3953	2.9776	0.9722		1.9734	2.3390	3.2495	3.4907	4.5202	4.7358	4.7963	5.3970
C11	2.5518	3.5108	2.7665	2.8486	1.5408	2.2050	2.1814	2.1823	1.4541	1.9734		1.1097	1.5500	2.1403	2.5712	2.8234	2.8800	3.5212
H12	2.7727	3.7957	3.0800	2.6173	2.1716	2.5141	2.5276	3.0892	2.1014	2.3390	1.1097		2.1679	3.0539	2.8247	2.6287	3.2657	3.8027
C13	1.5474	2.1925	2.1928	2.1953	2.5990	2.9238	3.5408	2.8363	2.4017	3.2495	1.5500	2.1679		1.1045	1.5473	2.1998	2.2150	2.1859
H14	2.1623	2.5010	2.5148	3.0874	2.8055	3.2630	3.7789	2.5963	2.5960	3.4907	2.1403	3.0539	1.1045		2.1671	3.0929	2.5017	2.5413
C15	2.5451	2.7907	3.5047	2.8001	3.0928	2.8311	4.1150	3.4123	3.8013	4.5202	2.5712	2.8247	1.5473	2.1671		1.1021	1.0987	1.0997
H16	2.8560	3.2237	3.8513	2.6669	3.4198	3.0060	4.2854	4.0210	4.1439	4.7358	2.8234	2.6287	2.1998	3.0929	1.1021		1.7799	1.7740
H17	3.5161	3.7742	4.3708	3.8435	2.8140	2.3037	3.8566	2.9898	4.1772	4.7963	2.8800	3.2657	2.2150	2.5017	1.0987	1.7799		1.7718
H18	2.7318	2.5226	3.7536	3.0573	4.1149	3.8693	5.1668	4.2776	4.5846	5.3970	3.5212	3.8027	2.1859	2.5413	1.0997	1.7740	1.7718

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	110.940	C1	C13	H14	108.083
C1	C13	C15	110.651	H2	C1	H3	108.650
H2	C1	H4	107.642	H2	C1	C13	110.675
H3	C1	H4	108.064	H3	C1	C13	110.943
H4	C1	C13	110.755	C5	C11	O9	109.774
C5	C11	H12	108.954	C5	C11	C13	114.465
H6	C5	H7	107.211	H6	C5	H8	108.868
H6	C5	C11	112.203	H7	C5	H8	107.896
H7	C5	C11	110.174	H8	C5	C11	110.344
O9	C11	H12	109.367	O9	C11	C13	106.115
H10	O9	C11	107.176	C11	C13	H14	106.256
C11	C13	C15	112.232	H12	C11	C13	108.049
C13	C15	H16	111.143	C13	C15	H17	112.576
C13	C15	H18	110.197	H14	C13	C15	108.467
H16	C15	H17	107.945	H16	C15	H18	107.357
H17	C15	H18	107.407

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.260
2	H	0.094
3	H	0.118
4	H	0.086
5	C	-0.260
6	H	0.099
7	H	0.085
8	H	0.104
9	O	-0.378
10	H	0.225
11	C	0.039
12	H	0.088
13	C	-0.174
14	H	0.107
15	C	-0.272
16	H	0.094
17	H	0.102
18	H	0.103

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

	x	y	z	Total
	0.804	0.878	0.816	1.443
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.443	-0.940	2.047
y	-0.940	-42.643	-1.242
z	2.047	-1.242	-40.632

Traceless
	x	y	z
x	4.195	-0.940	2.047
y	-0.940	-3.606	-1.242
z	2.047	-1.242	-0.589

Polar
3z²-r²	-1.179
x²-y²	5.201
xy	-0.940
xz	2.047
yz	-1.242

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

	x	y	z
x	10.799	0.141	0.122
y	0.141	10.016	-0.018
z	0.122	-0.018	8.605

<r²> (average value of r²) Å²

<r²>	199.861
(<r²>)^1/2	14.137

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

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

States and conformations

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