CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-272.703708
Energy at 298.15K	-272.717153
HF Energy	-272.703708
Nuclear repulsion energy	264.695696

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 HSEh1PBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3886	3710	23.00
2	A	3168	3025	14.02
3	A	3156	3013	21.61
4	A	3146	3004	31.52
5	A	3130	2988	86.45
6	A	3128	2987	6.07
7	A	3124	2983	9.65
8	A	3054	2916	27.46
9	A	3053	2915	49.41
10	A	3049	2911	24.58
11	A	3043	2906	9.95
12	A	2978	2843	46.29
13	A	1523	1454	8.91
14	A	1509	1441	5.54
15	A	1501	1434	16.36
16	A	1496	1428	4.78
17	A	1490	1423	4.31
18	A	1488	1421	4.42
19	A	1427	1363	12.26
20	A	1418	1354	6.58
21	A	1411	1347	14.06
22	A	1403	1340	7.83
23	A	1372	1310	9.41
24	A	1344	1283	0.67
25	A	1330	1270	13.27
26	A	1270	1212	24.51
27	A	1198	1144	6.61
28	A	1186	1132	15.46
29	A	1158	1106	7.22
30	A	1111	1061	87.05
31	A	1088	1039	12.08
32	A	990	946	4.75
33	A	973	929	4.87
34	A	961	917	11.10
35	A	933	891	0.75
36	A	908	867	8.71
37	A	795	759	1.72
38	A	531	507	3.31
39	A	467	445	9.65
40	A	416	397	1.06
41	A	371	355	1.83
42	A	365	349	4.26
43	A	288	275	5.74
44	A	270	258	115.75
45	A	243	232	2.17
46	A	225	215	0.39
47	A	210	201	0.56
48	A	83	79	1.97

Unscaled Zero Point Vibrational Energy (zpe) 36334.1 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 34691.8 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 HSEh1PBE/6-31+G**

A	B	C
0.14658	0.10013	0.06475

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.530	-1.170	0.039
H2	-2.512	-1.126	-0.443
H3	-1.030	-2.089	-0.272
H4	-1.681	-1.206	1.122
C5	1.682	1.063	-0.082
H6	1.333	2.041	0.251
H7	2.661	0.889	0.376
H8	1.807	1.077	-1.168
O9	1.234	-1.314	-0.102
H10	2.095	-1.425	0.321
C11	0.703	-0.056	0.304
H12	0.573	-0.060	1.397
C13	-0.690	0.060	-0.333
H14	-0.554	0.064	-1.421
C15	-1.438	1.335	0.085
H16	-1.572	1.358	1.172
H17	-0.917	2.244	-0.219
H18	-2.428	1.350	-0.378

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0943	1.0919	1.0947	3.9135	4.3069	4.6817	4.2003	2.7714	3.6457	2.5098	2.7388	1.5353	2.1462	2.5070	2.7697	3.4781	2.7073
H2	1.0943		1.7760	1.7736	4.7441	5.0290	5.6116	4.9024	3.7659	4.6799	3.4698	3.7467	2.1770	2.4912	2.7365	3.1073	3.7350	2.4782
H3	1.0919	1.7760		1.7744	4.1616	4.7862	4.7861	4.3441	2.3981	3.2493	2.7326	3.0775	2.1764	2.4861	3.4667	3.7755	4.3348	3.7140
H4	1.0947	1.7736	1.7744		4.2317	4.5151	4.8786	4.7569	3.1636	3.8670	2.7708	2.5438	2.1691	3.0583	2.7555	2.5663	3.7799	3.0565
C5	3.9135	4.7441	4.1616	4.2317		1.0906	1.0952	1.0935	2.4190	2.5539	1.5356	2.1627	2.5868	2.7913	3.1359	3.4991	2.8581	4.1304
H6	4.3069	5.0290	4.7862	4.5151	1.0906		1.7629	1.7800	3.3751	3.5495	2.1898	2.5108	2.8904	3.2039	2.8638	3.1226	2.3074	3.8750
H7	4.6817	5.6116	4.7861	4.8786	1.0952	1.7629		1.7747	2.6683	2.3824	2.1751	2.5104	3.5238	3.7749	4.1334	4.3324	3.8725	5.1654
H8	4.2003	4.9024	4.3441	4.7569	1.0935	1.7800	1.7747		2.6800	2.9256	2.1611	3.0654	2.8223	2.5820	3.4883	4.1196	3.1122	4.3171
O9	2.7714	3.7659	2.3981	3.1636	2.4190	3.3751	2.6683	2.6800		0.9665	1.4250	2.0637	2.3750	2.6146	3.7672	4.0782	4.1596	4.5369
H10	3.6457	4.6799	3.2493	3.8670	2.5539	3.5495	2.3824	2.9256	0.9665		1.9529	2.3109	3.2233	3.5034	4.4898	4.6813	4.7781	5.3528
C11	2.5098	3.4698	2.7326	2.7708	1.5356	2.1898	2.1751	2.1611	1.4250	1.9529		1.1006	1.5359	2.1384	2.5625	2.8150	2.8617	3.4994
H12	2.7388	3.7467	3.0775	2.5438	2.1627	2.5108	2.5104	3.0654	2.0637	2.3109	1.1006		2.1453	3.0380	2.7767	2.5806	3.1846	3.7609
C13	1.5353	2.1770	2.1764	2.1691	2.5868	2.8904	3.5238	2.8223	2.3750	3.2233	1.5359	2.1453		1.0965	1.5365	2.1738	2.1990	2.1654
H14	2.1462	2.4912	2.4861	3.0583	2.7913	3.2039	3.7749	2.5820	2.6146	3.5034	2.1384	3.0380	1.0965		2.1601	3.0710	2.5160	2.5009
C15	2.5070	2.7365	3.4667	2.7555	3.1359	2.8638	4.1334	3.4883	3.7672	4.4898	2.5625	2.7767	1.5365	2.1601		1.0947	1.0909	1.0932
H16	2.7697	3.1073	3.7755	2.5663	3.4991	3.1226	4.3324	4.1196	4.0782	4.6813	2.8150	2.5806	2.1738	3.0710	1.0947		1.7745	1.7701
H17	3.4781	3.7350	4.3348	3.7799	2.8581	2.3074	3.8725	3.1122	4.1596	4.7781	2.8617	3.1846	2.1990	2.5160	1.0909	1.7745		1.7627
H18	2.7073	2.4782	3.7140	3.0565	4.1304	3.8750	5.1654	4.3171	4.5369	5.3528	3.4994	3.7609	2.1654	2.5009	1.0932	1.7701	1.7627

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	109.608	C1	C13	H14	108.108
C1	C13	C15	109.394	H2	C1	H3	108.665
H2	C1	H4	108.245	H2	C1	C13	110.644
H3	C1	H4	108.486	H3	C1	C13	110.738
H4	C1	C13	109.993	C5	C11	O9	109.525
C5	C11	H12	109.133	C5	C11	C13	114.742
H6	C5	H7	107.519	H6	C5	H8	109.170
H6	C5	C11	111.876	H7	C5	H8	108.357
H7	C5	C11	110.421	H8	C5	C11	109.414
O9	C11	H12	108.913	O9	C11	C13	106.606
H10	O9	C11	107.954	C11	C13	H14	107.473
C11	C13	C15	113.023	H12	C11	C13	107.768
C13	C15	H16	110.285	C13	C15	H17	112.527
C13	C15	H18	109.708	H14	C13	C15	109.103
H16	C15	H17	108.563	H16	C15	H18	108.001
H17	C15	H18	107.618

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.667
2	H	0.157
3	H	0.192
4	H	0.156
5	C	-0.643
6	H	0.168
7	H	0.153
8	H	0.182
9	O	-0.518
10	H	0.345
11	C	0.096
12	H	0.137
13	C	0.228
14	H	0.165
15	C	-0.641
16	H	0.165
17	H	0.160
18	H	0.165

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

	x	y	z	Total
	0.824	1.117	0.820	1.612
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.538	-0.704	2.082
y	-0.704	-42.538	-1.268
z	2.082	-1.268	-40.345

Traceless
	x	y	z
x	4.904	-0.704	2.082
y	-0.704	-4.096	-1.268
z	2.082	-1.268	-0.807

Polar
3z²-r²	-1.615
x²-y²	6.000
xy	-0.704
xz	2.082
yz	-1.268

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

	x	y	z
x	10.481	0.112	-0.021
y	0.112	9.841	0.019
z	-0.021	0.019	8.633

<r²> (average value of r²) Å²

<r²>	195.022
(<r²>)^1/2	13.965

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31+G**

States and conformations

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