CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-272.625363
Energy at 298.15K	-272.638613
Nuclear repulsion energy	262.898599

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3707	3657	5.16
2	A	3091	3049	13.76
3	A	3075	3033	23.03
4	A	3066	3024	30.42
5	A	3052	3010	74.79
6	A	3049	3008	12.96
7	A	3047	3005	6.42
8	A	2979	2938	27.07
9	A	2976	2935	36.41
10	A	2974	2934	18.95
11	A	2958	2918	15.42
12	A	2868	2829	55.10
13	A	1484	1464	6.46
14	A	1472	1452	2.51
15	A	1463	1443	11.93
16	A	1460	1440	3.63
17	A	1453	1433	3.34
18	A	1452	1432	2.28
19	A	1388	1369	9.31
20	A	1373	1354	6.19
21	A	1367	1348	11.19
22	A	1359	1341	2.42
23	A	1331	1313	7.33
24	A	1304	1286	1.75
25	A	1295	1278	17.16
26	A	1236	1219	24.71
27	A	1162	1146	4.28
28	A	1147	1131	10.48
29	A	1122	1107	4.86
30	A	1067	1053	85.36
31	A	1055	1041	5.26
32	A	961	948	6.19
33	A	944	931	4.42
34	A	926	914	12.17
35	A	906	894	1.00
36	A	879	867	7.99
37	A	769	759	2.06
38	A	513	506	3.61
39	A	450	444	7.80
40	A	402	396	0.74
41	A	360	355	3.33
42	A	355	350	3.84
43	A	282	278	10.77
44	A	269	265	92.46
45	A	239	235	0.23
46	A	222	219	0.10
47	A	208	206	0.45
48	A	80	79	1.54

Unscaled Zero Point Vibrational Energy (zpe) 35299.5 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 34815.9 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/6-31G**

A	B	C
0.14460	0.09880	0.06390

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.573	-1.155	0.063
H2	-2.550	-1.105	-0.447
H3	-1.084	-2.103	-0.203
H4	-1.765	-1.164	1.151
C5	1.661	1.060	-0.059
H6	1.320	2.032	0.331
H7	2.665	0.875	0.363
H8	1.762	1.133	-1.155
O9	1.238	-1.338	-0.135
H10	2.115	-1.433	0.278
C11	0.706	-0.080	0.312
H12	0.574	-0.092	1.419
C13	-0.693	0.045	-0.322
H14	-0.540	0.026	-1.419
C15	-1.382	1.366	0.055
H16	-1.473	1.467	1.152
H17	-0.841	2.249	-0.322
H18	-2.401	1.400	-0.362

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.1027	1.0994	1.1050	3.9217	4.3123	4.7088	4.2244	2.8241	3.7054	2.5323	2.7534	1.5370	2.1586	2.5285	2.8405	3.5031	2.7193
H2	1.1027		1.7896	1.7810	4.7506	5.0417	5.6365	4.9099	3.8077	4.7325	3.4967	3.7773	2.1875	2.5032	2.7794	3.2142	3.7666	2.5112
H3	1.0994	1.7896		1.7832	4.1902	4.8123	4.8212	4.4138	2.4457	3.3041	2.7498	3.0701	2.1866	2.5116	3.4915	3.8377	4.3604	3.7459
H4	1.1050	1.7810	1.7832		4.2600	4.5168	4.9401	4.7998	3.2716	3.9869	2.8259	2.5871	2.1863	3.0861	2.7837	2.6466	3.8302	3.0442
C5	3.9217	4.7506	4.1902	4.2600		1.1016	1.1044	1.1028	2.4361	2.5561	1.5326	2.1666	2.5772	2.7859	3.0604	3.3841	2.7832	4.0881
H6	4.3123	5.0417	4.8123	4.5168	1.1016		1.7742	1.7916	3.4030	3.5554	2.1993	2.5003	2.9026	3.2469	2.7959	2.9649	2.2679	3.8376
H7	4.7088	5.6365	4.8212	4.9401	1.1044	1.7742		1.7845	2.6802	2.3744	2.1800	2.5344	3.5265	3.7637	4.0880	4.2533	3.8275	5.1449
H8	4.2244	4.9099	4.4138	4.7998	1.1028	1.7916	1.7845		2.7249	2.9605	2.1771	3.0887	2.8123	2.5681	3.3770	3.9870	2.9527	4.2471
O9	2.8241	3.8077	2.4457	3.2716	2.4361	3.4030	2.6802	2.7249		0.9742	1.4372	2.0998	2.3834	2.5830	3.7703	4.1074	4.1508	4.5604
H10	3.7054	4.7325	3.3041	3.9869	2.5561	3.5554	2.3744	2.9605	0.9742		1.9540	2.3403	3.2305	3.4726	4.4853	4.6954	4.7605	5.3703
C11	2.5323	3.4967	2.7498	2.8259	1.5326	2.1993	2.1800	2.1771	1.4372	1.9540		1.1154	1.5416	2.1354	2.5529	2.8008	2.8674	3.5075
H12	2.7534	3.7773	3.0701	2.5871	2.1666	2.5003	2.5344	3.0887	2.0998	2.3403	1.1154		2.1583	3.0516	2.7953	2.5866	3.2430	3.7756
C13	1.5370	2.1875	2.1866	2.1863	2.5772	2.9026	3.5265	2.8123	2.3834	3.2305	1.5416	2.1583		1.1082	1.5366	2.1906	2.2088	2.1804
H14	2.1586	2.5032	2.5116	3.0861	2.7859	3.2469	3.7637	2.5681	2.5830	3.4726	2.1354	3.0516	1.1082		2.1631	3.0912	2.4975	2.5440
C15	2.5285	2.7794	3.4915	2.7837	3.0604	2.7959	4.0880	3.3770	3.7703	4.4853	2.5529	2.7953	1.5366	2.1631		1.1049	1.1016	1.1023
H16	2.8405	3.2142	3.8377	2.6466	3.3841	2.9649	4.2533	3.9870	4.1074	4.6954	2.8008	2.5866	2.1906	3.0912	1.1049		1.7838	1.7774
H17	3.5031	3.7666	4.3604	3.8302	2.7832	2.2679	3.8275	2.9527	4.1508	4.7605	2.8674	3.2430	2.2088	2.4975	1.1016	1.7838		1.7768
H18	2.7193	2.5112	3.7459	3.0442	4.0881	3.8376	5.1449	4.2471	4.5604	5.3703	3.5075	3.7756	2.1804	2.5440	1.1023	1.7774	1.7768

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	110.680	C1	C13	H14	108.288
C1	C13	C15	110.706	H2	C1	H3	108.723
H2	C1	H4	107.555	H2	C1	C13	110.856
H3	C1	H4	107.984	H3	C1	C13	110.985
H4	C1	C13	110.621	C5	C11	O9	110.191
C5	C11	H12	108.790	C5	C11	C13	113.934
H6	C5	H7	107.077	H6	C5	H8	108.725
H6	C5	C11	112.178	H7	C5	H8	107.898
H7	C5	C11	110.472	H8	C5	C11	110.339
O9	C11	H12	110.058	O9	C11	C13	106.232
H10	O9	C11	106.675	C11	C13	H14	106.240
C11	C13	C15	112.070	H12	C11	C13	107.562
C13	C15	H16	111.003	C13	C15	H17	112.663
C13	C15	H18	110.352	H14	C13	C15	108.667
H16	C15	H17	107.885	H16	C15	H18	107.270
H17	C15	H18	107.446

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.357
2	H	0.109
3	H	0.142
4	H	0.107
5	C	-0.378
6	H	0.121
7	H	0.104
8	H	0.130
9	O	-0.513
10	H	0.298
11	C	0.142
12	H	0.081
13	C	-0.083
14	H	0.110
15	C	-0.363
16	H	0.115
17	H	0.117
18	H	0.119

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

	x	y	z	Total
	0.843	0.832	0.753	1.403
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.956	-0.943	1.852
y	-0.943	-41.190	-1.187
z	1.852	-1.187	-39.543

Traceless
	x	y	z
x	4.411	-0.943	1.852
y	-0.943	-3.440	-1.187
z	1.852	-1.187	-0.970

Polar
3z²-r²	-1.940
x²-y²	5.234
xy	-0.943
xz	1.852
yz	-1.187

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

	x	y	z
x	9.937	0.029	0.139
y	0.029	9.068	0.012
z	0.139	0.012	7.867

<r²> (average value of r²) Å²

<r²>	196.729
(<r²>)^1/2	14.026

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

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

States and conformations

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