CCCBDB calculation results Page

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

Energy calculated at B1B95/6-311G**

	hartrees
Energy at 0K	-272.905914
Energy at 298.15K	-272.919350
Nuclear repulsion energy	265.429037

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 B1B95/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3875	3720	21.39
2	A	3153	3027	15.63
3	A	3137	3012	23.97
4	A	3126	3001	35.07
5	A	3112	2988	97.06
6	A	3110	2985	8.03
7	A	3106	2982	8.20
8	A	3042	2921	27.34
9	A	3040	2919	47.77
10	A	3037	2916	19.60
11	A	3030	2910	7.00
12	A	2960	2841	49.36
13	A	1520	1460	6.80
14	A	1504	1444	4.87
15	A	1494	1435	13.48
16	A	1489	1429	5.17
17	A	1483	1424	4.64
18	A	1482	1423	5.02
19	A	1422	1365	9.68
20	A	1409	1353	6.45
21	A	1400	1344	13.62
22	A	1393	1337	8.80
23	A	1367	1312	5.96
24	A	1339	1285	0.53
25	A	1327	1274	17.63
26	A	1267	1217	24.41
27	A	1192	1145	7.14
28	A	1180	1133	13.38
29	A	1153	1107	4.98
30	A	1106	1062	88.10
31	A	1088	1045	6.54
32	A	985	946	4.79
33	A	970	931	3.43
34	A	958	920	11.70
35	A	925	888	0.53
36	A	904	867	8.14
37	A	790	758	1.84
38	A	521	500	4.20
39	A	462	443	8.82
40	A	407	391	1.93
41	A	379	364	0.86
42	A	355	341	6.70
43	A	301	289	6.03
44	A	271	260	98.69
45	A	239	229	2.16
46	A	222	213	0.04
47	A	206	198	0.45
48	A	81	78	1.59

Unscaled Zero Point Vibrational Energy (zpe) 36157.7 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 34715.0 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 B1B95/6-311G**

A	B	C
0.14715	0.10080	0.06514

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

Geometric Data calculated at B1B95/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.565	-1.142	0.074
H2	-2.534	-1.090	-0.428
H3	-1.090	-2.086	-0.185
H4	-1.750	-1.138	1.153
C5	1.638	1.054	-0.046
H6	1.295	2.007	0.359
H7	2.635	0.865	0.361
H8	1.728	1.143	-1.131
O9	1.234	-1.323	-0.145
H10	2.100	-1.430	0.251
C11	0.698	-0.086	0.309
H12	0.567	-0.117	1.403
C13	-0.687	0.039	-0.322
H14	-0.533	0.009	-1.407
C15	-1.360	1.358	0.044
H16	-1.431	1.471	1.130
H17	-0.825	2.222	-0.350
H18	-2.375	1.389	-0.354

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0920	1.0884	1.0944	3.8853	4.2637	4.6640	4.1855	2.8133	3.6811	2.5086	2.7143	1.5245	2.1411	2.5082	2.8217	3.4710	2.6916
H2	1.0920		1.7710	1.7649	4.7056	4.9870	5.5820	4.8622	3.7851	4.6957	3.4633	3.7306	2.1675	2.4840	2.7553	3.1943	3.7281	2.4850
H3	1.0884	1.7710		1.7673	4.1618	4.7685	4.7837	4.3891	2.4461	3.2859	2.7281	3.0245	2.1680	2.4892	3.4620	3.8079	4.3201	3.7092
H4	1.0944	1.7649	1.7673		4.2092	4.4488	4.8852	4.7448	3.2588	3.9652	2.7948	2.5450	2.1656	3.0575	2.7584	2.6285	3.7957	3.0078
C5	3.8853	4.7056	4.1618	4.2092		1.0907	1.0933	1.0921	2.4129	2.5440	1.5193	2.1482	2.5511	2.7664	3.0140	3.3127	2.7425	4.0386
H6	4.2637	4.9870	4.7685	4.4488	1.0907		1.7597	1.7759	3.3682	3.5314	2.1766	2.4752	2.8744	3.2327	2.7512	2.8832	2.2460	3.7899
H7	4.6640	5.5820	4.7837	4.8852	1.0933	1.7597		1.7680	2.6473	2.3595	2.1585	2.5145	3.4900	3.7271	4.0369	4.1817	3.7835	5.0877
H8	4.1855	4.8622	4.3891	4.7448	1.0921	1.7759	1.7680		2.7014	2.9442	2.1551	3.0583	2.7755	2.5439	3.3104	3.8984	2.8791	4.1830
O9	2.8133	3.7851	2.4461	3.2588	2.4129	3.3682	2.6473	2.7014		0.9587	1.4226	2.0725	2.3611	2.5469	3.7343	4.0659	4.1047	4.5190
H10	3.6811	4.6957	3.2859	3.9652	2.5440	3.5314	2.3595	2.9442	0.9587		1.9435	2.3243	3.2022	3.4280	4.4478	4.6538	4.7177	5.3237
C11	2.5086	3.4633	2.7281	2.7948	1.5193	2.1766	2.1585	2.1551	1.4226	1.9435		1.1021	1.5265	2.1136	2.5270	2.7621	2.8426	3.4724
H12	2.7143	3.7306	3.0245	2.5450	2.1482	2.4752	2.5145	3.0583	2.0725	2.3243	1.1021		2.1381	3.0201	2.7807	2.5666	3.2377	3.7435
C13	1.5245	2.1675	2.1680	2.1656	2.5511	2.8744	3.4900	2.7755	2.3611	3.2022	1.5265	2.1381		1.0965	1.5244	2.1705	2.1876	2.1617
H14	2.1411	2.4840	2.4892	3.0575	2.7664	3.2327	3.7271	2.5439	2.5469	3.4280	2.1136	3.0201	1.0965		2.1463	3.0626	2.4696	2.5309
C15	2.5082	2.7553	3.4620	2.7584	3.0140	2.7512	4.0369	3.3104	3.7343	4.4478	2.5270	2.7807	1.5244	2.1463		1.0943	1.0908	1.0914
H16	2.8217	3.1943	3.8079	2.6285	3.3127	2.8832	4.1817	3.8984	4.0659	4.6538	2.7621	2.5666	2.1705	3.0626	1.0943		1.7676	1.7615
H17	3.4710	3.7281	4.3201	3.7957	2.7425	2.2460	3.7835	2.8791	4.1047	4.7177	2.8426	3.2377	2.1876	2.4696	1.0908	1.7676		1.7603
H18	2.6916	2.4850	3.7092	3.0078	4.0386	3.7899	5.0877	4.1830	4.5190	5.3237	3.4724	3.7435	2.1617	2.5309	1.0914	1.7615	1.7603

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	110.613	C1	C13	H14	108.448
C1	C13	C15	110.700	H2	C1	H3	108.636
H2	C1	H4	107.655	H2	C1	C13	110.787
H3	C1	H4	108.119	H3	C1	C13	111.042
H4	C1	C13	110.490	C5	C11	O9	110.165
C5	C11	H12	109.033	C5	C11	C13	113.769
H6	C5	H7	107.357	H6	C5	H8	108.895
H6	C5	C11	111.969	H7	C5	H8	107.992
H7	C5	C11	110.350	H8	C5	C11	110.152
O9	C11	H12	109.698	O9	C11	C13	106.322
H10	O9	C11	107.808	C11	C13	H14	106.210
C11	C13	C15	111.844	H12	C11	C13	107.762
C13	C15	H16	110.886	C13	C15	H17	112.482
C13	C15	H18	110.360	H14	C13	C15	108.854
H16	C15	H17	107.981	H16	C15	H18	107.388
H17	C15	H18	107.542

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.309
2	H	0.116
3	H	0.143
4	H	0.109
5	C	-0.318
6	H	0.124
7	H	0.107
8	H	0.130
9	O	-0.393
10	H	0.239
11	C	0.005
12	H	0.116
13	C	-0.254
14	H	0.143
15	C	-0.328
16	H	0.119
17	H	0.126
18	H	0.126

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

	x	y	z	Total
	0.843	0.903	0.817	1.481
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.424	-0.937	2.002
y	-0.937	-41.842	-1.230
z	2.002	-1.230	-39.899

Traceless
	x	y	z
x	4.446	-0.937	2.002
y	-0.937	-3.681	-1.230
z	2.002	-1.230	-0.766

Polar
3z²-r²	-1.531
x²-y²	5.418
xy	-0.937
xz	2.002
yz	-1.230

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

	x	y	z
x	10.240	0.133	0.095
y	0.133	9.467	-0.012
z	0.095	-0.012	8.284

<r²> (average value of r²) Å²

<r²>	193.721
(<r²>)^1/2	13.918

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

using model chemistry: B1B95/6-311G**

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: B1B95/6-311G**

States and conformations

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