CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31+G**

	hartrees
Energy at 0K	-272.639936
Energy at 298.15K	-272.653156
Nuclear repulsion energy	262.540549

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 PBEPBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3719	3676	11.85
2	A	3081	3046	14.12
3	A	3069	3034	22.49
4	A	3060	3025	31.39
5	A	3045	3010	83.49
6	A	3043	3008	6.90
7	A	3039	3005	9.27
8	A	2973	2939	20.77
9	A	2971	2937	53.50
10	A	2968	2934	26.70
11	A	2954	2920	14.83
12	A	2883	2850	48.96
13	A	1476	1459	8.90
14	A	1463	1446	6.00
15	A	1455	1438	16.53
16	A	1449	1432	4.32
17	A	1443	1427	3.80
18	A	1441	1425	4.77
19	A	1377	1361	10.71
20	A	1363	1347	11.40
21	A	1359	1343	10.32
22	A	1352	1336	4.05
23	A	1318	1303	8.11
24	A	1293	1279	2.10
25	A	1283	1268	10.63
26	A	1227	1213	22.51
27	A	1156	1142	4.41
28	A	1142	1129	9.03
29	A	1112	1099	3.54
30	A	1056	1044	92.73
31	A	1045	1033	4.99
32	A	959	948	4.78
33	A	940	930	3.64
34	A	921	910	14.86
35	A	904	893	0.86
36	A	871	861	13.40
37	A	767	758	1.56
38	A	513	507	2.88
39	A	449	444	9.67
40	A	403	399	0.90
41	A	361	356	1.59
42	A	354	350	3.40
43	A	278	275	4.61
44	A	263	260	109.21
45	A	237	234	1.27
46	A	220	217	0.19
47	A	204	202	0.58
48	A	79	78	1.93

Unscaled Zero Point Vibrational Energy (zpe) 35166.3 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 34765.4 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 PBEPBE/6-31+G**

A	B	C
0.14427	0.09848	0.06368

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

Geometric Data calculated at PBEPBE/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.576	-1.157	0.064
H2	-2.557	-1.097	-0.438
H3	-1.099	-2.109	-0.212
H4	-1.759	-1.170	1.154
C5	1.659	1.065	-0.058
H6	1.315	2.032	0.345
H7	2.665	0.880	0.359
H8	1.754	1.150	-1.154
O9	1.245	-1.342	-0.128
H10	2.148	-1.421	0.228
C11	0.706	-0.077	0.311
H12	0.577	-0.098	1.418
C13	-0.694	0.043	-0.323
H14	-0.542	0.023	-1.421
C15	-1.384	1.365	0.054
H16	-1.471	1.468	1.151
H17	-0.849	2.249	-0.329
H18	-2.406	1.393	-0.360

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.1033	1.1001	1.1056	3.9263	4.3133	4.7145	4.2300	2.8338	3.7374	2.5367	2.7545	1.5383	2.1601	2.5290	2.8431	3.5044	2.7146
H2	1.1033		1.7889	1.7825	4.7528	5.0390	5.6403	4.9133	3.8222	4.7630	3.4994	3.7761	2.1865	2.5055	2.7706	3.2066	3.7578	2.4953
H3	1.1001	1.7889		1.7846	4.2072	4.8250	4.8405	4.4322	2.4675	3.3483	2.7677	3.0831	2.1920	2.5131	3.4955	3.8461	4.3662	3.7405
H4	1.1056	1.7825	1.7846		4.2598	4.5118	4.9407	4.8011	3.2710	4.0235	2.8251	2.5833	2.1880	3.0881	2.7887	2.6538	3.8362	3.0462
C5	3.9263	4.7528	4.2072	4.2598		1.1022	1.1047	1.1035	2.4433	2.5496	1.5322	2.1681	2.5792	2.7911	3.0601	3.3799	2.7865	4.0895
H6	4.3133	5.0390	4.8250	4.5118	1.1022		1.7742	1.7929	3.4075	3.5535	2.1948	2.4967	2.9051	3.2563	2.7959	2.9553	2.2771	3.8411
H7	4.7145	5.6403	4.8405	4.9407	1.1047	1.7742		1.7868	2.6823	2.3624	2.1813	2.5377	3.5289	3.7674	4.0899	4.2527	3.8334	5.1477
H8	4.2300	4.9133	4.4322	4.8011	1.1035	1.7929	1.7868		2.7428	2.9456	2.1794	3.0914	2.8123	2.5718	3.3693	3.9769	2.9427	4.2419
O9	2.8338	3.8222	2.4675	3.2710	2.4433	3.4075	2.6823	2.7428		0.9742	1.4442	2.0937	2.3910	2.5944	3.7783	4.1128	4.1617	4.5679
H10	3.7374	4.7630	3.3483	4.0235	2.5496	3.5535	2.3624	2.9456	0.9742		1.9736	2.3735	3.2444	3.4706	4.5024	4.7226	4.7708	5.3858
C11	2.5367	3.4994	2.7677	2.8251	1.5322	2.1948	2.1813	2.1794	1.4442	1.9736		1.1141	1.5416	2.1375	2.5520	2.7986	2.8695	3.5062
H12	2.7545	3.7761	3.0831	2.5833	2.1681	2.4967	2.5377	3.0914	2.0937	2.3735	1.1141		2.1600	3.0538	2.8014	2.5925	3.2547	3.7791
C13	1.5383	2.1865	2.1920	2.1880	2.5792	2.9051	3.5289	2.8123	2.3910	3.2444	1.5416	2.1600		1.1086	1.5384	2.1931	2.2114	2.1806
H14	2.1601	2.5055	2.5131	3.0881	2.7911	3.2563	3.7674	2.5718	2.5944	3.4706	2.1375	3.0538	1.1086		2.1644	3.0932	2.4978	2.5447
C15	2.5290	2.7706	3.4955	2.7887	3.0601	2.7959	4.0899	3.3693	3.7783	4.5024	2.5520	2.8014	1.5384	2.1644		1.1055	1.1021	1.1028
H16	2.8431	3.2066	3.8461	2.6538	3.3799	2.9553	4.2527	3.9769	4.1128	4.7226	2.7986	2.5925	2.1931	3.0932	1.1055		1.7856	1.7784
H17	3.5044	3.7578	4.3662	3.8362	2.7865	2.2771	3.8334	2.9427	4.1617	4.7708	2.8695	3.2547	2.2114	2.4978	1.1021	1.7856		1.7773
H18	2.7146	2.4953	3.7405	3.0462	4.0895	3.8411	5.1477	4.2419	4.5679	5.3858	3.5062	3.7791	2.1806	2.5447	1.1028	1.7784	1.7773

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	110.897	C1	C13	H14	108.296
C1	C13	C15	110.569	H2	C1	H3	108.560
H2	C1	H4	107.599	H2	C1	C13	110.648
H3	C1	H4	108.006	H3	C1	C13	111.275
H4	C1	C13	110.629	C5	C11	O9	110.315
C5	C11	H12	109.011	C5	C11	C13	114.092
H6	C5	H7	107.016	H6	C5	H8	108.757
H6	C5	C11	111.810	H7	C5	H8	108.031
H7	C5	C11	110.579	H8	C5	C11	110.506
O9	C11	H12	109.164	O9	C11	C13	106.364
H10	O9	C11	107.804	C11	C13	H14	106.372
C11	C13	C15	111.908	H12	C11	C13	107.763
C13	C15	H16	111.031	C13	C15	H17	112.709
C13	C15	H18	110.210	H14	C13	C15	108.621
H16	C15	H17	107.961	H16	C15	H18	107.277
H17	C15	H18	107.431

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.711
2	H	0.160
3	H	0.196
4	H	0.162
5	C	-0.687
6	H	0.172
7	H	0.156
8	H	0.186
9	O	-0.482
10	H	0.335
11	C	0.084
12	H	0.141
13	C	0.301
14	H	0.164
15	C	-0.681
16	H	0.170
17	H	0.164
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
	0.797	1.128	0.763	1.578
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.009	-0.625	2.028
y	-0.625	-43.046	-1.189
z	2.028	-1.189	-40.879

Traceless
	x	y	z
x	4.954	-0.625	2.028
y	-0.625	-4.102	-1.189
z	2.028	-1.189	-0.852

Polar
3z²-r²	-1.703
x²-y²	6.037
xy	-0.625
xz	2.028
yz	-1.189

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

	x	y	z
x	11.175	0.152	-0.041
y	0.152	10.517	0.018
z	-0.041	0.018	9.107

<r²> (average value of r²) Å²

<r²>	198.128
(<r²>)^1/2	14.076

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

using model chemistry: PBEPBE/6-31+G**

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: PBEPBE/6-31+G**

States and conformations

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