CCCBDB calculation results Page

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

Energy calculated at HF/6-31G**

	hartrees
Energy at 0K	-271.206452
Energy at 298.15K	-271.220313
Nuclear repulsion energy	265.146217

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 HF/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4187	3779	38.56
2	A	3292	2971	24.89
3	A	3274	2955	37.38
4	A	3258	2941	54.47
5	A	3244	2928	127.27
6	A	3239	2924	17.13
7	A	3231	2916	15.29
8	A	3182	2872	52.39
9	A	3180	2871	38.01
10	A	3176	2867	13.53
11	A	3173	2864	24.06
12	A	3128	2823	46.45
13	A	1649	1489	6.88
14	A	1636	1476	1.69
15	A	1631	1472	6.54
16	A	1626	1467	3.18
17	A	1620	1462	2.67
18	A	1618	1461	1.80
19	A	1564	1411	9.76
20	A	1557	1405	4.72
21	A	1552	1401	7.43
22	A	1542	1392	2.99
23	A	1506	1360	8.37
24	A	1470	1326	1.62
25	A	1456	1315	23.64
26	A	1375	1241	44.41
27	A	1295	1169	5.04
28	A	1281	1156	40.71
29	A	1253	1131	11.38
30	A	1199	1082	74.84
31	A	1159	1046	6.44
32	A	1073	969	2.32
33	A	1042	941	4.69
34	A	1034	933	12.27
35	A	1009	911	1.03
36	A	957	864	4.60
37	A	841	760	2.48
38	A	564	509	4.55
39	A	496	447	8.76
40	A	443	400	1.19
41	A	398	359	7.96
42	A	391	353	2.87
43	A	308	278	26.82
44	A	297	268	104.25
45	A	252	228	1.64
46	A	242	219	0.20
47	A	222	201	0.30
48	A	86	78	1.50

Unscaled Zero Point Vibrational Energy (zpe) 38602.5 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 34842.7 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 HF/6-31G**

A	B	C
0.14744	0.09957	0.06464

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

Geometric Data calculated at HF/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.577	-1.142	0.072
H2	-2.544	-1.072	-0.419
H3	-1.122	-2.083	-0.205
H4	-1.754	-1.153	1.145
C5	1.658	1.048	-0.048
H6	1.339	1.994	0.374
H7	2.651	0.838	0.343
H8	1.741	1.155	-1.125
O9	1.236	-1.315	-0.146
H10	2.060	-1.482	0.280
C11	0.704	-0.090	0.306
H12	0.587	-0.124	1.391
C13	-0.689	0.042	-0.321
H14	-0.548	0.016	-1.400
C15	-1.369	1.364	0.049
H16	-1.444	1.479	1.129
H17	-0.842	2.226	-0.343
H18	-2.378	1.392	-0.351

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0861	1.0816	1.0881	3.9089	4.2930	4.6766	4.2092	2.8274	3.6596	2.5237	2.7319	1.5319	2.1377	2.5150	2.8294	3.4726	2.6905
H2	1.0861		1.7582	1.7542	4.7210	5.0103	5.5867	4.8798	3.7976	4.6749	3.4700	3.7387	2.1662	2.4763	2.7447	3.1802	3.7121	2.4701
H3	1.0816	1.7582		1.7571	4.1898	4.7968	4.8023	4.4185	2.4805	3.2743	2.7511	3.0505	2.1721	2.4832	3.4655	3.8172	4.3206	3.6978
H4	1.0881	1.7542	1.7571		4.2327	4.4798	4.9004	4.7643	3.2617	3.9256	2.8075	2.5696	2.1715	3.0505	2.7726	2.6508	3.8040	3.0172
C5	3.9089	4.7210	4.1898	4.2327		1.0837	1.0873	1.0856	2.4021	2.5821	1.5261	2.1428	2.5677	2.7854	3.0457	3.3455	2.7799	4.0621
H6	4.2930	5.0103	4.7968	4.4798	1.0837		1.7485	1.7643	3.3507	3.5505	2.1790	2.4664	2.8987	3.2585	2.7997	2.9289	2.3080	3.8347
H7	4.6766	5.5867	4.8023	4.9004	1.0873	1.7485		1.7564	2.6219	2.3941	2.1563	2.5064	3.4964	3.7341	4.0652	4.2181	3.8209	5.1065
H8	4.2092	4.8798	4.4185	4.7643	1.0856	1.7643	1.7564		2.7039	3.0042	2.1611	3.0492	2.7903	2.5705	3.3312	3.9148	2.9035	4.1976
O9	2.8274	3.7976	2.4805	3.2617	2.4021	3.3507	2.6219	2.7039		0.9426	1.4100	2.0506	2.3616	2.5546	3.7423	4.0760	4.1107	4.5199
H10	3.6596	4.6749	3.2743	3.9256	2.5821	3.5505	2.3941	3.0042	0.9426		1.9433	2.2916	3.2000	3.4449	4.4627	4.6654	4.7498	5.3247
C11	2.5237	3.4700	2.7511	2.8075	1.5261	2.1790	2.1563	2.1611	1.4100	1.9433		1.0923	1.5333	2.1189	2.5458	2.7844	2.8596	3.4824
H12	2.7319	3.7387	3.0505	2.5696	2.1428	2.4664	2.5064	3.0492	2.0506	2.2916	1.0923		2.1416	3.0166	2.8003	2.6002	3.2516	3.7578
C13	1.5319	2.1662	2.1721	2.1715	2.5677	2.8987	3.4964	2.7903	2.3616	3.2000	1.5333	2.1416		1.0889	1.5324	2.1763	2.1895	2.1624
H14	2.1377	2.4763	2.4832	3.0505	2.7854	3.2585	3.7341	2.5705	2.5546	3.4449	2.1189	3.0166	1.0889		2.1434	3.0560	2.4674	2.5188
C15	2.5150	2.7447	3.4655	2.7726	3.0457	2.7997	4.0652	3.3312	3.7423	4.4627	2.5458	2.8003	1.5324	2.1434		1.0879	1.0842	1.0853
H16	2.8294	3.1802	3.8172	2.6508	3.3455	2.9289	4.2181	3.9148	4.0760	4.6654	2.7844	2.6002	2.1763	3.0560	1.0879		1.7570	1.7517
H17	3.4726	3.7121	4.3206	3.8040	2.7799	2.3080	3.8209	2.9035	4.1107	4.7498	2.8596	3.2516	2.1895	2.4674	1.0842	1.7570		1.7480
H18	2.6905	2.4701	3.6978	3.0172	4.0621	3.8347	5.1065	4.1976	4.5199	5.3247	3.4824	3.7578	2.1624	2.5188	1.0853	1.7517	1.7480

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	110.843	C1	C13	H14	108.111
C1	C13	C15	110.313	H2	C1	H3	108.403
H2	C1	H4	107.572	H2	C1	C13	110.513
H3	C1	H4	108.161	H3	C1	C13	111.255
H4	C1	C13	110.814	C5	C11	O9	109.731
C5	C11	H12	108.707	C5	C11	C13	114.133
H6	C5	H7	107.294	H6	C5	H8	108.838
H6	C5	C11	112.101	H7	C5	H8	107.858
H7	C5	C11	110.062	H8	C5	C11	110.542
O9	C11	H12	109.415	O9	C11	C13	106.638
H10	O9	C11	109.788	C11	C13	H14	106.589
C11	C13	C15	112.281	H12	C11	C13	108.128
C13	C15	H16	111.172	C13	C15	H17	112.475
C13	C15	H18	110.223	H14	C13	C15	108.523
H16	C15	H17	107.972	H16	C15	H18	107.427
H17	C15	H18	107.361

Electronic energy levels

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

Number	Element	Mulliken	CHELPG
1	C	-0.325	-0.296
2	H	0.105	0.057
3	H	0.145	0.077
4	H	0.098	0.047
5	C	-0.344	-0.354
6	H	0.114	0.073
7	H	0.099	0.074
8	H	0.124	0.083
9	O	-0.655	-0.764
10	H	0.333	0.439
11	C	0.225	0.459
12	H	0.089	-0.069
13	C	-0.133	0.373
14	H	0.122	-0.046
15	C	-0.335	-0.382
16	H	0.107	0.073
17	H	0.114	0.070
18	H	0.116	0.086

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

	x	y	z	Total
	0.826	0.924	0.971	1.575
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.662	-0.970	2.230
y	-0.970	-41.866	-1.515
z	2.230	-1.515	-39.826

Traceless
	x	y	z
x	4.184	-0.970	2.230
y	-0.970	-3.621	-1.515
z	2.230	-1.515	-0.562

Polar
3z²-r²	-1.124
x²-y²	5.203
xy	-0.970
xz	2.230
yz	-1.515

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

	x	y	z
x	8.912	-0.012	0.112
y	-0.012	8.222	-0.001
z	0.112	-0.001	7.407

<r²> (average value of r²) Å²

<r²>	194.906
(<r²>)^1/2	13.961

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

using model chemistry: HF/6-31G**

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: HF/6-31G**

States and conformations

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