CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-51.468832
Energy at 298.15K	-51.482157
Nuclear repulsion energy	151.000422

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3777	3661	6.19
2	A	3117	3021	26.58
3	A	3100	3005	38.82
4	A	3087	2993	57.57
5	A	3074	2980	127.03
6	A	3069	2975	24.34
7	A	3063	2970	13.15
8	A	3012	2919	44.88
9	A	3008	2916	55.56
10	A	3004	2912	23.53
11	A	3000	2908	10.06
12	A	2942	2852	53.34
13	A	1531	1484	6.64
14	A	1518	1472	4.45
15	A	1511	1464	12.23
16	A	1504	1458	3.46
17	A	1501	1455	1.87
18	A	1499	1453	4.03
19	A	1431	1387	7.51
20	A	1420	1376	12.14
21	A	1415	1371	4.53
22	A	1407	1364	1.96
23	A	1366	1324	7.93
24	A	1340	1299	1.65
25	A	1332	1291	17.92
26	A	1263	1224	33.64
27	A	1185	1149	5.39
28	A	1170	1134	14.57
29	A	1136	1101	5.71
30	A	1089	1055	76.12
31	A	1055	1023	13.21
32	A	984	954	3.03
33	A	958	929	2.35
34	A	939	910	16.89
35	A	926	898	1.51
36	A	879	852	9.76
37	A	776	752	1.86
38	A	515	499	3.51
39	A	451	437	9.89
40	A	406	394	1.37
41	A	363	352	5.66
42	A	359	348	3.11
43	A	285	276	65.51
44	A	277	268	48.84
45	A	237	229	1.18
46	A	220	213	0.83
47	A	205	198	0.45
48	A	78	76	1.63

Unscaled Zero Point Vibrational Energy (zpe) 35889.6 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 34791.4 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/CEP-121G*

A	B	C
0.14355	0.09748	0.06313

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.595	-1.159	0.063
H2	-2.566	-1.100	-0.446
H3	-1.122	-2.110	-0.202
H4	-1.787	-1.165	1.146
C5	1.670	1.056	-0.050
H6	1.335	2.018	0.356
H7	2.670	0.859	0.364
H8	1.769	1.149	-1.140
O9	1.247	-1.352	-0.149
H10	2.136	-1.443	0.228
C11	0.705	-0.090	0.309
H12	0.584	-0.125	1.409
C13	-0.699	0.040	-0.329
H14	-0.552	0.017	-1.421
C15	-1.387	1.373	0.048
H16	-1.468	1.485	1.140
H17	-0.853	2.248	-0.342
H18	-2.406	1.402	-0.359

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0985	1.0941	1.1005	3.9472	4.3318	4.7280	4.2534	2.8564	3.7454	2.5477	2.7619	1.5470	2.1618	2.5411	2.8583	3.5107	2.7201
H2	1.0985		1.7794	1.7740	4.7698	5.0580	5.6492	4.9331	3.8334	4.7631	3.5055	3.7836	2.1902	2.5012	2.7837	3.2253	3.7621	2.5084
H3	1.0941	1.7794		1.7758	4.2239	4.8359	4.8493	4.4563	2.4879	3.3536	2.7708	3.0732	2.1944	2.5167	3.5021	3.8530	4.3685	3.7428
H4	1.1005	1.7740	1.7758		4.2804	4.5284	4.9578	4.8201	3.3050	4.0392	2.8402	2.6027	2.1940	3.0848	2.7948	2.6700	3.8393	3.0402
C5	3.9472	4.7698	4.2239	4.2804		1.0966	1.1002	1.0979	2.4473	2.5570	1.5412	2.1692	2.5934	2.8096	3.0756	3.3836	2.8060	4.1029
H6	4.3318	5.0580	4.8359	4.5284	1.0966		1.7676	1.7839	3.4090	3.5542	2.2005	2.5029	2.9193	3.2744	2.8148	2.9588	2.3087	3.8588
H7	4.7280	5.6492	4.8493	4.9578	1.1002	1.7676		1.7770	2.6794	2.3668	2.1834	2.5324	3.5364	3.7782	4.1022	4.2565	3.8525	5.1564
H8	4.2534	4.9331	4.4563	4.8201	1.0979	1.7839	1.7770		2.7406	2.9536	2.1839	3.0864	2.8253	2.5975	3.3802	3.9735	2.9534	4.2555
O9	2.8564	3.8334	2.4879	3.3050	2.4473	3.4090	2.6794	2.7406		0.9702	1.4487	2.0915	2.4000	2.5939	3.7960	4.1336	4.1729	4.5805
H10	3.7454	4.7631	3.3536	4.0392	2.5570	3.5542	2.3668	2.9536	0.9702		1.9714	2.3535	3.2481	3.4750	4.5142	4.7323	4.7838	5.3921
C11	2.5477	3.5055	2.7708	2.8402	1.5412	2.2005	2.1834	2.1839	1.4487	1.9714		1.1068	1.5478	2.1408	2.5662	2.8091	2.8840	3.5145
H12	2.7619	3.7836	3.0732	2.6027	2.1692	2.5029	2.5324	3.0864	2.0915	2.3535	1.1068		2.1670	3.0526	2.8256	2.6225	3.2809	3.7951
C13	1.5470	2.1902	2.1944	2.1940	2.5934	2.9193	3.5364	2.8253	2.4000	3.2481	1.5478	2.1670		1.1018	1.5471	2.1994	2.2138	2.1842
H14	2.1618	2.5012	2.5167	3.0848	2.8096	3.2744	3.7782	2.5975	2.5939	3.4750	2.1408	3.0526	1.1018		2.1668	3.0904	2.4966	2.5466
C15	2.5411	2.7837	3.5021	2.7948	3.0756	2.8148	4.1022	3.3802	3.7960	4.5142	2.5662	2.8256	1.5471	2.1668		1.1002	1.0968	1.0978
H16	2.8583	3.2253	3.8530	2.6700	3.3836	2.9588	4.2565	3.9735	4.1336	4.7323	2.8091	2.6225	2.1994	3.0904	1.1002		1.7760	1.7703
H17	3.5107	3.7621	4.3685	3.8393	2.8060	2.3087	3.8525	2.9534	4.1729	4.7838	2.8840	3.2809	2.2138	2.4966	1.0968	1.7760		1.7687
H18	2.7201	2.5084	3.7428	3.0402	4.1029	3.8588	5.1564	4.2555	4.5805	5.3921	3.5145	3.7951	2.1842	2.5466	1.0978	1.7703	1.7687

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	110.816	C1	C13	H14	108.227
C1	C13	C15	110.423	H2	C1	H3	108.489
H2	C1	H4	107.554	H2	C1	C13	110.625
H3	C1	H4	108.028	H3	C1	C13	111.217
H4	C1	C13	110.801	C5	C11	O9	109.837
C5	C11	H12	108.898	C5	C11	C13	114.185
H6	C5	H7	107.141	H6	C5	H8	108.756
H6	C5	C11	111.965	H7	C5	H8	107.879
H7	C5	C11	110.393	H8	C5	C11	110.559
O9	C11	H12	109.125	O9	C11	C13	106.393
H10	O9	C11	107.521	C11	C13	H14	106.580
C11	C13	C15	112.025	H12	C11	C13	108.287
C13	C15	H16	111.244	C13	C15	H17	112.601
C13	C15	H18	110.183	H14	C13	C15	108.600
H16	C15	H17	107.879	H16	C15	H18	107.308
H17	C15	H18	107.402

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.574
2	H	0.160
3	H	0.195
4	H	0.141
5	C	-0.599
6	H	0.165
7	H	0.150
8	H	0.170
9	O	-0.575
10	H	0.394
11	C	0.166
12	H	0.111
13	C	0.051
14	H	0.142
15	C	-0.590
16	H	0.153
17	H	0.172
18	H	0.168

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

	x	y	z	Total
	0.848	1.038	0.821	1.572
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.734	-0.842	2.089
y	-0.842	-42.612	-1.277
z	2.089	-1.277	-40.249

Traceless
	x	y	z
x	4.696	-0.842	2.089
y	-0.842	-4.121	-1.277
z	2.089	-1.277	-0.576

Polar
3z²-r²	-1.151
x²-y²	5.878
xy	-0.842
xz	2.089
yz	-1.277

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

	x	y	z
x	10.614	0.095	0.083
y	0.095	9.833	0.012
z	0.083	0.012	8.654

<r²> (average value of r²) Å²

<r²>	166.734
(<r²>)^1/2	12.913

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

using model chemistry: B3LYP/CEP-121G*

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/CEP-121G*

States and conformations

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