CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-273.000738
Energy at 298.15K	-273.014173
Nuclear repulsion energy	263.545047

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3816	3667	9.19
2	A	3150	3026	16.52
3	A	3132	3009	26.43
4	A	3121	2999	36.81
5	A	3106	2984	88.49
6	A	3103	2981	12.09
7	A	3098	2977	9.25
8	A	3041	2922	28.18
9	A	3038	2919	41.76
10	A	3035	2916	17.77
11	A	3022	2904	14.74
12	A	2950	2835	50.54
13	A	1534	1474	6.14
14	A	1523	1463	2.25
15	A	1514	1455	9.06
16	A	1510	1451	2.77
17	A	1504	1445	2.39
18	A	1504	1445	2.64
19	A	1440	1383	7.08
20	A	1426	1370	6.85
21	A	1423	1367	8.05
22	A	1414	1359	1.18
23	A	1383	1329	7.71
24	A	1353	1300	3.00
25	A	1343	1291	16.31
26	A	1274	1225	30.67
27	A	1199	1152	3.77
28	A	1182	1135	15.87
29	A	1155	1110	8.29
30	A	1101	1058	76.78
31	A	1075	1033	10.69
32	A	996	957	4.32
33	A	971	933	3.03
34	A	952	914	15.20
35	A	938	901	1.81
36	A	896	861	6.64
37	A	787	756	2.19
38	A	526	506	3.72
39	A	461	443	8.03
40	A	414	398	0.87
41	A	371	356	5.12
42	A	365	351	2.90
43	A	289	277	14.49
44	A	280	269	95.23
45	A	243	233	0.56
46	A	227	218	0.10
47	A	213	204	0.38
48	A	81	78	1.49

Unscaled Zero Point Vibrational Energy (zpe) 36238.5 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 34818.0 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/6-31G**

A	B	C
0.14540	0.09892	0.06404

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.574	-1.153	0.064
H2	-2.545	-1.098	-0.440
H3	-1.094	-2.096	-0.207
H4	-1.762	-1.167	1.145
C5	1.661	1.058	-0.058
H6	1.326	2.021	0.338
H7	2.658	0.867	0.356
H8	1.758	1.139	-1.145
O9	1.240	-1.332	-0.136
H10	2.104	-1.448	0.279
C11	0.706	-0.080	0.310
H12	0.581	-0.099	1.409
C13	-0.693	0.045	-0.321
H14	-0.544	0.025	-1.410
C15	-1.382	1.365	0.055
H16	-1.472	1.468	1.143
H17	-0.845	2.241	-0.322
H18	-2.394	1.397	-0.361

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0952	1.0914	1.0974	3.9200	4.3079	4.6987	4.2209	2.8259	3.6956	2.5315	2.7502	1.5359	2.1498	2.5257	2.8366	3.4926	2.7122
H2	1.0952		1.7760	1.7688	4.7414	5.0311	5.6185	4.9005	3.8036	4.7168	3.4877	3.7662	2.1794	2.4914	2.7681	3.1997	3.7480	2.5003
H3	1.0914	1.7760		1.7710	4.1900	4.8060	4.8140	4.4131	2.4565	3.2989	2.7512	3.0666	2.1805	2.4995	3.4823	3.8294	4.3449	3.7295
H4	1.0974	1.7688	1.7710		4.2552	4.5103	4.9288	4.7903	3.2672	3.9713	2.8221	2.5880	2.1810	3.0709	2.7823	2.6502	3.8210	3.0393
C5	3.9200	4.7414	4.1900	4.2552		1.0936	1.0967	1.0951	2.4275	2.5663	1.5306	2.1571	2.5758	2.7848	3.0601	3.3804	2.7840	4.0803
H6	4.3079	5.0311	4.8060	4.5103	1.0936		1.7629	1.7789	3.3868	3.5550	2.1907	2.4885	2.9005	3.2453	2.8002	2.9639	2.2799	3.8360
H7	4.6987	5.6185	4.8140	4.9288	1.0967	1.7629		1.7719	2.6625	2.3811	2.1707	2.5210	3.5163	3.7526	4.0819	4.2478	3.8242	5.1305
H8	4.2209	4.9005	4.4131	4.7903	1.0951	1.7789	1.7719		2.7184	2.9726	2.1708	3.0722	2.8077	2.5706	3.3688	3.9726	2.9444	4.2333
O9	2.8259	3.8036	2.4565	3.2672	2.4275	3.3868	2.6625	2.7184		0.9657	1.4319	2.0833	2.3793	2.5775	3.7654	4.1021	4.1402	4.5492
H10	3.6956	4.7168	3.2989	3.9713	2.5663	3.5550	2.3811	2.9726	0.9657		1.9559	2.3272	3.2259	3.4684	4.4843	4.6942	4.7604	5.3599
C11	2.5315	3.4877	2.7512	2.8221	1.5306	2.1907	2.1707	2.1708	1.4319	1.9559		1.1053	1.5392	2.1288	2.5517	2.7989	2.8622	3.4985
H12	2.7502	3.7662	3.0666	2.5880	2.1571	2.4885	2.5210	3.0722	2.0833	2.3272	1.1053		2.1523	3.0371	2.7976	2.5961	3.2405	3.7705
C13	1.5359	2.1794	2.1805	2.1810	2.5758	2.9005	3.5163	2.8077	2.3793	3.2259	1.5392	2.1523		1.0997	1.5358	2.1854	2.2013	2.1735
H14	2.1498	2.4914	2.4995	3.0709	2.7848	3.2453	3.7526	2.5706	2.5775	3.4684	2.1288	3.0371	1.0997		2.1545	3.0760	2.4864	2.5307
C15	2.5257	2.7681	3.4823	2.7823	3.0601	2.8002	4.0819	3.3688	3.7654	4.4843	2.5517	2.7976	1.5358	2.1545		1.0972	1.0938	1.0947
H16	2.8366	3.1997	3.8294	2.6502	3.3804	2.9639	4.2478	3.9726	4.1021	4.6942	2.7989	2.5961	2.1854	3.0760	1.0972		1.7713	1.7656
H17	3.4926	3.7480	4.3449	3.8210	2.7840	2.2799	3.8242	2.9444	4.1402	4.7604	2.8622	3.2405	2.2013	2.4864	1.0938	1.7713		1.7641
H18	2.7122	2.5003	3.7295	3.0393	4.0803	3.8360	5.1305	4.2333	4.5492	5.3599	3.4985	3.7705	2.1735	2.5307	1.0947	1.7656	1.7641

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	110.814	C1	C13	H14	108.166
C1	C13	C15	110.614	H2	C1	H3	108.629
H2	C1	H4	107.552	H2	C1	C13	110.738
H3	C1	H4	108.018	H3	C1	C13	111.051
H4	C1	C13	110.734	C5	C11	O9	110.004
C5	C11	H12	108.767	C5	C11	C13	114.086
H6	C5	H7	107.187	H6	C5	H8	108.738
H6	C5	C11	112.118	H7	C5	H8	107.882
H7	C5	C11	110.331	H8	C5	C11	110.437
O9	C11	H12	109.720	O9	C11	C13	106.359
H10	O9	C11	107.737	C11	C13	H14	106.359
C11	C13	C15	112.156	H12	C11	C13	107.822
C13	C15	H16	111.102	C13	C15	H17	112.591
C13	C15	H18	110.302	H14	C13	C15	108.537
H16	C15	H17	107.889	H16	C15	H18	107.314
H17	C15	H18	107.425

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.312
2	H	0.091
3	H	0.127
4	H	0.091
5	C	-0.330
6	H	0.105
7	H	0.087
8	H	0.114
9	O	-0.549
10	H	0.300
11	C	0.189
12	H	0.065
13	C	-0.053
14	H	0.092
15	C	-0.318
16	H	0.098
17	H	0.101
18	H	0.102

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

	x	y	z	Total
	0.832	0.878	0.813	1.457
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.113	-0.913	1.937
y	-0.913	-41.323	-1.271
z	1.937	-1.271	-39.539

Traceless
	x	y	z
x	4.318	-0.913	1.937
y	-0.913	-3.497	-1.271
z	1.937	-1.271	-0.821

Polar
3z²-r²	-1.641
x²-y²	5.210
xy	-0.913
xz	1.937
yz	-1.271

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

	x	y	z
x	9.569	0.001	0.135
y	0.001	8.741	0.007
z	0.135	0.007	7.667

<r²> (average value of r²) Å²

<r²>	196.266
(<r²>)^1/2	14.009

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

using model chemistry: B3LYP/6-31G**

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: B3LYP/6-31G**

States and conformations

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