CCCBDB calculation results Page

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

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-272.948401
Energy at 298.15K	-272.961724
Nuclear repulsion energy	261.416791

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3682	3539	2.90
2	A	3161	3039	23.00
3	A	3146	3024	39.67
4	A	3131	3010	53.88
5	A	3120	3000	129.78
6	A	3115	2995	24.24
7	A	3109	2989	10.08
8	A	3047	2929	38.94
9	A	3036	2919	14.56
10	A	3033	2915	50.03
11	A	3030	2912	24.84
12	A	2995	2879	45.56
13	A	1542	1483	12.47
14	A	1531	1472	7.95
15	A	1521	1462	16.50
16	A	1517	1458	9.44
17	A	1513	1454	1.96
18	A	1511	1452	9.40
19	A	1445	1389	13.60
20	A	1435	1380	28.71
21	A	1426	1370	14.21
22	A	1419	1364	0.68
23	A	1363	1310	4.61
24	A	1348	1295	4.64
25	A	1342	1290	3.77
26	A	1274	1225	19.00
27	A	1207	1160	7.53
28	A	1188	1142	10.19
29	A	1151	1107	4.74
30	A	1091	1049	78.32
31	A	1078	1037	29.95
32	A	1007	968	11.22
33	A	980	942	2.38
34	A	949	912	0.97
35	A	946	910	19.17
36	A	880	846	20.47
37	A	787	757	1.59
38	A	518	498	3.05
39	A	453	436	9.76
40	A	408	392	0.84
41	A	364	350	2.24
42	A	359	345	4.30
43	A	281	270	109.41
44	A	279	269	51.91
45	A	230	221	2.52
46	A	217	208	0.27
47	A	199	191	0.43
48	A	80	76	2.26

Unscaled Zero Point Vibrational Energy (zpe) 36220.7 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 34819.0 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/SDD

A	B	C
0.14245	0.09774	0.06305

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

Geometric Data calculated at B3LYP/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.571	-1.173	0.079
H2	-2.537	-1.145	-0.443
H3	-1.066	-2.113	-0.165
H4	-1.773	-1.162	1.160
C5	1.656	1.088	-0.045
H6	1.299	2.048	0.347
H7	2.656	0.914	0.379
H8	1.757	1.170	-1.134
O9	1.265	-1.345	-0.143
H10	2.181	-1.454	0.189
C11	0.702	-0.063	0.321
H12	0.580	-0.101	1.419
C13	-0.697	0.036	-0.326
H14	-0.544	0.004	-1.416
C15	-1.404	1.363	0.039
H16	-1.485	1.480	1.130
H17	-0.880	2.240	-0.360
H18	-2.423	1.372	-0.369

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0983	1.0939	1.1004	3.9422	4.3225	4.7236	4.2468	2.8497	3.7637	2.5414	2.7520	1.5458	2.1616	2.5418	2.8551	3.5100	2.7206
H2	1.0983		1.7825	1.7759	4.7671	5.0531	5.6464	4.9268	3.8190	4.7699	3.4996	3.7781	2.1894	2.4974	2.7938	3.2359	3.7697	2.5201
H3	1.0939	1.7825		1.7774	4.2039	4.8134	4.8284	4.4371	2.4545	3.3322	2.7508	3.0442	2.1866	2.5136	3.4980	3.8418	4.3613	3.7446
H4	1.1004	1.7759	1.7774		4.2748	4.5168	4.9535	4.8129	3.3111	4.0820	2.8357	2.5946	2.1911	3.0829	2.7868	2.6575	3.8315	3.0295
C5	3.9422	4.7671	4.2039	4.2748		1.0962	1.1000	1.0975	2.4668	2.6062	1.5388	2.1709	2.5929	2.8099	3.0731	3.3760	2.8029	4.1011
H6	4.3225	5.0531	4.8134	4.5168	1.0962		1.7684	1.7823	3.4286	3.6143	2.1935	2.5063	2.9129	3.2687	2.8053	2.9471	2.2990	3.8499
H7	4.7236	5.6464	4.8284	4.9535	1.1000	1.7684		1.7789	2.7042	2.4225	2.1850	2.5336	3.5372	3.7802	4.0985	4.2462	3.8479	5.1537
H8	4.2468	4.9268	4.4371	4.8129	1.0975	1.7823	1.7789		2.7477	2.9689	2.1792	3.0851	2.8217	2.5949	3.3771	3.9665	2.9495	4.2538
O9	2.8497	3.8190	2.4545	3.3111	2.4668	3.4286	2.7042	2.7477		0.9803	1.4754	2.1113	2.4068	2.5907	3.8065	4.1430	4.1836	4.5859
H10	3.7637	4.7699	3.3322	4.0820	2.6062	3.6143	2.4225	2.9689	0.9803		2.0342	2.4297	3.2816	3.4821	4.5612	4.7883	4.8284	5.4300
C11	2.5414	3.4996	2.7508	2.8357	1.5388	2.1935	2.1850	2.1792	1.4754	2.0342		1.1055	1.5449	2.1385	2.5588	2.7962	2.8757	3.5069
H12	2.7520	3.7781	3.0442	2.5946	2.1709	2.5063	2.5336	3.0851	2.1113	2.4297	1.1055		2.1667	3.0512	2.8253	2.6167	3.2826	3.7924
C13	1.5458	2.1894	2.1866	2.1911	2.5929	2.9129	3.5372	2.8217	2.4068	3.2816	1.5449	2.1667		1.1012	1.5466	2.1963	2.2116	2.1820
H14	2.1616	2.4974	2.5136	3.0829	2.8099	3.2687	3.7802	2.5949	2.5907	3.4821	2.1385	3.0512	1.1012		2.1686	3.0895	2.4959	2.5485
C15	2.5418	2.7938	3.4980	2.7868	3.0731	2.8053	4.0985	3.3771	3.8065	4.5612	2.5588	2.8253	1.5466	2.1686		1.1001	1.0968	1.0976
H16	2.8551	3.2359	3.8418	2.6575	3.3760	2.9471	4.2462	3.9665	4.1430	4.7883	2.7962	2.6167	2.1963	3.0895	1.1001		1.7784	1.7717
H17	3.5100	3.7697	4.3613	3.8315	2.8029	2.2990	3.8479	2.9495	4.1836	4.8284	2.8757	3.2826	2.2116	2.4959	1.0968	1.7784		1.7704
H18	2.7206	2.5201	3.7446	3.0295	4.1011	3.8499	5.1537	4.2538	4.5859	5.4300	3.5069	3.7924	2.1820	2.5485	1.0976	1.7717	1.7704

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	110.628	C1	C13	H14	108.327
C1	C13	C15	110.563	H2	C1	H3	108.795
H2	C1	H4	107.741	H2	C1	C13	110.650
H3	C1	H4	108.198	H3	C1	C13	110.695
H4	C1	C13	110.668	C5	C11	O9	109.835
C5	C11	H12	109.271	C5	C11	C13	114.459
H6	C5	H7	107.258	H6	C5	H8	108.679
H6	C5	C11	111.604	H7	C5	H8	108.092
H7	C5	C11	110.695	H8	C5	C11	110.387
O9	C11	H12	108.938	O9	C11	C13	105.642
H10	O9	C11	110.224	C11	C13	H14	106.633
C11	C13	C15	111.722	H12	C11	C13	108.535
C13	C15	H16	111.035	C13	C15	H17	112.464
C13	C15	H18	110.061	H14	C13	C15	108.814
H16	C15	H17	108.093	H16	C15	H18	107.437
H17	C15	H18	107.557

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.673
2	H	0.187
3	H	0.246
4	H	0.175
5	C	-0.682
6	H	0.210
7	H	0.183
8	H	0.214
9	O	-0.505
10	H	0.336
11	C	0.039
12	H	0.154
13	C	0.027
14	H	0.182
15	C	-0.688
16	H	0.188
17	H	0.205
18	H	0.201

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

	x	y	z	Total
	0.937	1.359	0.947	1.904
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.361	-0.609	2.056
y	-0.609	-42.114	-1.326
z	2.056	-1.326	-39.285

Traceless
	x	y	z
x	5.339	-0.609	2.056
y	-0.609	-4.791	-1.326
z	2.056	-1.326	-0.548

Polar
3z²-r²	-1.096
x²-y²	6.753
xy	-0.609
xz	2.056
yz	-1.326

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

	x	y	z
x	9.286	-0.029	0.093
y	-0.029	8.605	0.070
z	0.093	0.070	7.258

<r²> (average value of r²) Å²

<r²>	198.796
(<r²>)^1/2	14.100

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

using model chemistry: B3LYP/SDD

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/SDD

States and conformations

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