CCCBDB calculation results Page

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

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-272.948256
Energy at 298.15K	-272.961578
Nuclear repulsion energy	261.428346

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3682	3539	2.86
2	A	3161	3039	22.73
3	A	3146	3024	39.79
4	A	3131	3009	53.83
5	A	3120	2999	130.05
6	A	3115	2995	23.79
7	A	3109	2989	9.86
8	A	3047	2929	39.30
9	A	3036	2919	14.72
10	A	3033	2915	50.34
11	A	3030	2912	24.42
12	A	2996	2880	45.04
13	A	1543	1483	12.50
14	A	1532	1472	7.93
15	A	1522	1463	16.39
16	A	1517	1458	9.58
17	A	1513	1455	2.03
18	A	1511	1453	9.31
19	A	1445	1389	13.60
20	A	1435	1380	28.87
21	A	1426	1370	14.20
22	A	1419	1364	0.70
23	A	1363	1310	4.62
24	A	1348	1295	4.49
25	A	1342	1290	3.83
26	A	1274	1225	18.98
27	A	1207	1160	7.50
28	A	1188	1142	10.19
29	A	1151	1107	4.77
30	A	1091	1048	78.73
31	A	1079	1037	29.40
32	A	1008	968	11.24
33	A	980	942	2.37
34	A	949	913	1.01
35	A	947	910	19.08
36	A	880	846	20.36
37	A	787	757	1.60
38	A	518	498	3.04
39	A	453	436	9.78
40	A	408	392	0.82
41	A	364	350	2.25
42	A	359	345	4.31
43	A	281	270	117.38
44	A	280	269	43.94
45	A	230	221	2.53
46	A	217	208	0.28
47	A	199	192	0.43
48	A	80	77	2.25

Unscaled Zero Point Vibrational Energy (zpe) 36225.7 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 34820.1 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 B3LYP/LANL2DZ

A	B	C
0.14245	0.09775	0.06306

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

Geometric Data calculated at B3LYP/LANL2DZ

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	2.180	-1.454	0.190
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	-0.359
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	3.9420	4.3221	4.7233	4.2465	2.8493	3.7630	2.5412	2.7518	1.5457	2.1616	2.5417	2.8548	3.5099	2.7206
H2	1.0983		1.7825	1.7759	4.7669	5.0527	5.6461	4.9265	3.8186	4.7693	3.4994	3.7779	2.1893	2.4975	2.7937	3.2355	3.7696	2.5201
H3	1.0939	1.7825		1.7775	4.2035	4.8130	4.8281	4.4365	2.4540	3.3313	2.7505	3.0439	2.1865	2.5134	3.4978	3.8415	4.3611	3.7446
H4	1.1004	1.7759	1.7775		4.2744	4.5164	4.9530	4.8125	3.3107	4.0809	2.8353	2.5942	2.1910	3.0829	2.7867	2.6572	3.8313	3.0296
C5	3.9420	4.7669	4.2035	4.2744		1.0961	1.1000	1.0975	2.4668	2.6065	1.5387	2.1708	2.5928	2.8098	3.0730	3.3760	2.8027	4.1010
H6	4.3221	5.0527	4.8130	4.5164	1.0961		1.7684	1.7823	3.4285	3.6144	2.1933	2.5062	2.9126	3.2683	2.8050	2.9471	2.2985	3.8496
H7	4.7233	5.6461	4.8281	4.9530	1.1000	1.7684		1.7789	2.7044	2.4229	2.1850	2.5335	3.5370	3.7801	4.0983	4.2460	3.8476	5.1535
H8	4.2465	4.9265	4.4365	4.8125	1.0975	1.7823	1.7789		2.7475	2.9692	2.1791	3.0850	2.8216	2.5946	3.3771	3.9667	2.9495	4.2537
O9	2.8493	3.8186	2.4540	3.3107	2.4668	3.4285	2.7044	2.7475		0.9803	1.4754	2.1113	2.4066	2.5904	3.8063	4.1428	4.1834	4.5856
H10	3.7630	4.7693	3.3313	4.0809	2.6065	3.6144	2.4229	2.9692	0.9803		2.0340	2.4292	3.2813	3.4820	4.5609	4.7878	4.8283	5.4297
C11	2.5412	3.4994	2.7505	2.8353	1.5387	2.1933	2.1850	2.1791	1.4754	2.0340		1.1054	1.5448	2.1384	2.5586	2.7960	2.8755	3.5067
H12	2.7518	3.7779	3.0439	2.5942	2.1708	2.5062	2.5335	3.0850	2.1113	2.4292	1.1054		2.1667	3.0511	2.8251	2.6165	3.2823	3.7923
C13	1.5457	2.1893	2.1865	2.1910	2.5928	2.9126	3.5370	2.8216	2.4066	3.2813	1.5448	2.1667		1.1012	1.5465	2.1961	2.2115	2.1820
H14	2.1616	2.4975	2.5134	3.0829	2.8098	3.2683	3.7801	2.5946	2.5904	3.4820	2.1384	3.0511	1.1012		2.1686	3.0895	2.4960	2.5485
C15	2.5417	2.7937	3.4978	2.7867	3.0730	2.8050	4.0983	3.3771	3.8063	4.5609	2.5586	2.8251	1.5465	2.1686		1.1001	1.0968	1.0976
H16	2.8548	3.2355	3.8415	2.6572	3.3760	2.9471	4.2460	3.9667	4.1428	4.7878	2.7960	2.6165	2.1961	3.0895	1.1001		1.7784	1.7717
H17	3.5099	3.7696	4.3611	3.8313	2.8027	2.2985	3.8476	2.9495	4.1834	4.8283	2.8755	3.2823	2.2115	2.4960	1.0968	1.7784		1.7703
H18	2.7206	2.5201	3.7446	3.0296	4.1010	3.8496	5.1535	4.2537	4.5856	5.4297	3.5067	3.7923	2.1820	2.5485	1.0976	1.7717	1.7703

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	110.621	C1	C13	H14	108.330
C1	C13	C15	110.565	H2	C1	H3	108.800
H2	C1	H4	107.743	H2	C1	C13	110.648
H3	C1	H4	108.202	H3	C1	C13	110.689
H4	C1	C13	110.665	C5	C11	O9	109.835
C5	C11	H12	109.272	C5	C11	C13	114.459
H6	C5	H7	107.262	H6	C5	H8	108.684
H6	C5	C11	111.594	H7	C5	H8	108.097
H7	C5	C11	110.695	H8	C5	C11	110.382
O9	C11	H12	108.940	O9	C11	C13	105.633
H10	O9	C11	110.208	C11	C13	H14	106.630
C11	C13	C15	111.720	H12	C11	C13	108.540
C13	C15	H16	111.031	C13	C15	H17	112.462
C13	C15	H18	110.060	H14	C13	C15	108.822
H16	C15	H17	108.098	H16	C15	H18	107.438
H17	C15	H18	107.557

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.676
2	H	0.188
3	H	0.247
4	H	0.176
5	C	-0.684
6	H	0.211
7	H	0.184
8	H	0.215
9	O	-0.505
10	H	0.336
11	C	0.033
12	H	0.157
13	C	0.027
14	H	0.184
15	C	-0.692
16	H	0.189
17	H	0.207
18	H	0.202

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

	x	y	z	Total
	0.937	1.360	0.949	1.905
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.349	-0.607	2.059
y	-0.607	-42.101	-1.329
z	2.059	-1.329	-39.277

Traceless
	x	y	z
x	5.340	-0.607	2.059
y	-0.607	-4.788	-1.329
z	2.059	-1.329	-0.552

Polar
3z²-r²	-1.104
x²-y²	6.752
xy	-0.607
xz	2.059
yz	-1.329

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

	x	y	z
x	9.280	-0.030	0.091
y	-0.030	8.599	0.070
z	0.091	0.070	7.257

<r²> (average value of r²) Å²

<r²>	198.768
(<r²>)^1/2	14.099

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

using model chemistry: B3LYP/LANL2DZ

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/LANL2DZ

States and conformations

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