CCCBDB calculation results Page

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

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-272.074821
Energy at 298.15K	-272.088416
HF Energy	-271.181108
Nuclear repulsion energy	264.367770

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 MP3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3813	3579	15.54
2	A	3213	3016	13.21
3	A	3198	3002	20.00
4	A	3184	2989	30.36
5	A	3170	2975	76.76
6	A	3168	2973	7.61
7	A	3162	2968	10.45
8	A	3097	2907	11.37
9	A	3096	2906	46.60
10	A	3092	2902	12.55
11	A	3086	2896	10.79
12	A	3023	2838	42.51
13	A	1579	1482	7.35
14	A	1568	1472	3.83
15	A	1561	1465	12.19
16	A	1556	1460	4.16
17	A	1552	1457	2.98
18	A	1550	1455	3.15
19	A	1490	1399	10.93
20	A	1478	1387	5.70
21	A	1469	1379	10.17
22	A	1463	1373	7.05
23	A	1427	1340	7.10
24	A	1401	1315	1.17
25	A	1386	1301	19.80
26	A	1316	1235	31.88
27	A	1238	1162	4.05
28	A	1226	1151	20.20
29	A	1196	1122	5.03
30	A	1151	1080	76.67
31	A	1127	1057	4.13
32	A	1021	959	4.02
33	A	1004	942	3.42
34	A	992	931	11.31
35	A	962	903	0.82
36	A	928	871	6.08
37	A	815	765	2.13
38	A	542	509	4.13
39	A	476	447	8.55
40	A	424	398	0.96
41	A	381	358	6.75
42	A	377	354	4.83
43	A	298	280	97.31
44	A	295	277	24.40
45	A	240	225	1.02
46	A	235	220	0.08
47	A	213	200	0.36
48	A	83	78	1.73

Unscaled Zero Point Vibrational Energy (zpe) 37159.7 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 34878.1 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 MP3/6-31G*

A	B	C
0.14622	0.09984	0.06460

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

Geometric Data calculated at MP3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.566	-1.150	0.068
H2	-2.544	-1.083	-0.420
H3	-1.096	-2.092	-0.216
H4	-1.733	-1.162	1.153
C5	1.650	1.058	-0.053
H6	1.316	2.017	0.350
H7	2.650	0.860	0.352
H8	1.734	1.138	-1.142
O9	1.236	-1.326	-0.141
H10	2.102	-1.443	0.277
C11	0.700	-0.079	0.311
H12	0.573	-0.107	1.408
C13	-0.688	0.042	-0.322
H14	-0.535	0.018	-1.410
C15	-1.374	1.360	0.051
H16	-1.449	1.463	1.140
H17	-0.842	2.232	-0.339
H18	-2.391	1.384	-0.355

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0951	1.0911	1.0971	3.9033	4.2915	4.6791	4.1945	2.8162	3.6861	2.5184	2.7311	1.5312	2.1482	2.5173	2.8270	3.4824	2.6978
H2	1.0951		1.7774	1.7713	4.7234	5.0103	5.5987	4.8742	3.7988	4.7122	3.4738	3.7432	2.1723	2.4959	2.7490	3.1806	3.7272	2.4720
H3	1.0911	1.7774		1.7736	4.1821	4.7983	4.8025	4.3932	2.4560	3.3002	2.7488	3.0598	2.1756	2.4887	3.4737	3.8220	4.3333	3.7120
H4	1.0971	1.7713	1.7736		4.2225	4.4774	4.8925	4.7516	3.2436	3.9441	2.7929	2.5489	2.1718	3.0654	2.7753	2.6406	3.8126	3.0306
C5	3.9033	4.7234	4.1821	4.2225		1.0932	1.0964	1.0947	2.4208	2.5625	1.5259	2.1570	2.5638	2.7745	3.0416	3.3462	2.7694	4.0655
H6	4.2915	5.0103	4.7983	4.4774	1.0932		1.7658	1.7817	3.3798	3.5489	2.1851	2.4866	2.8931	3.2437	2.7856	2.9287	2.2750	3.8260
H7	4.6791	5.5987	4.8025	4.8925	1.0964	1.7658		1.7740	2.6490	2.3680	2.1643	2.5221	3.5022	3.7358	4.0662	4.2174	3.8142	5.1166
H8	4.1945	4.8742	4.3932	4.7516	1.0947	1.7817	1.7740		2.7053	2.9681	2.1594	3.0659	2.7824	2.5448	3.3371	3.9306	2.9116	4.2067
O9	2.8162	3.7988	2.4560	3.2436	2.4208	3.3798	2.6490	2.7053		0.9687	1.4309	2.0796	2.3684	2.5600	3.7506	4.0787	4.1248	4.5326
H10	3.6861	4.7122	3.3002	3.9441	2.5625	3.5489	2.3680	2.9681	0.9687		1.9564	2.3238	3.2174	3.4549	4.4715	4.6695	4.7485	5.3456
C11	2.5184	3.4738	2.7488	2.7929	1.5259	2.1851	2.1643	2.1594	1.4309	1.9564		1.1041	1.5309	2.1210	2.5380	2.7722	2.8528	3.4837
H12	2.7311	3.7432	3.0598	2.5489	2.1570	2.4866	2.5221	3.0659	2.0796	2.3238	1.1041		2.1464	3.0308	2.7907	2.5748	3.2440	3.7571
C13	1.5312	2.1723	2.1756	2.1718	2.5638	2.8931	3.5022	2.7824	2.3684	3.2174	1.5309	2.1464		1.0992	1.5318	2.1766	2.1951	2.1677
H14	2.1482	2.4959	2.4887	3.0654	2.7745	3.2437	3.7358	2.5448	2.5600	3.4549	2.1210	3.0308	1.0992		2.1542	3.0710	2.4787	2.5345
C15	2.5173	2.7490	3.4737	2.7753	3.0416	2.7856	4.0662	3.3371	3.7506	4.4715	2.5380	2.7907	1.5318	2.1542		1.0970	1.0935	1.0946
H16	2.8270	3.1806	3.8220	2.6406	3.3462	2.9287	4.2174	3.9306	4.0787	4.6695	2.7722	2.5748	2.1766	3.0710	1.0970		1.7740	1.7686
H17	3.4824	3.7272	4.3333	3.8126	2.7694	2.2750	3.8142	2.9116	4.1248	4.7485	2.8528	3.2440	2.1951	2.4787	1.0935	1.7740		1.7663
H18	2.6978	2.4720	3.7120	3.0306	4.0655	3.8260	5.1166	4.2067	4.5326	5.3456	3.4837	3.7571	2.1677	2.5345	1.0946	1.7686	1.7663

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	110.657	C1	C13	H14	108.388
C1	C13	C15	110.541	H2	C1	H3	108.779
H2	C1	H4	107.803	H2	C1	C13	110.510
H3	C1	H4	108.295	H3	C1	C13	111.010
H4	C1	C13	110.351	C5	C11	O9	109.872
C5	C11	H12	109.146	C5	C11	C13	114.012
H6	C5	H7	107.502	H6	C5	H8	109.047
H6	C5	C11	112.023	H7	C5	H8	108.119
H7	C5	C11	110.164	H8	C5	C11	109.878
O9	C11	H12	109.570	O9	C11	C13	106.143
H10	O9	C11	107.679	C11	C13	H14	106.343
C11	C13	C15	111.931	H12	C11	C13	107.997
C13	C15	H16	110.703	C13	C15	H17	112.395
C13	C15	H18	110.138	H14	C13	C15	108.816
H16	C15	H17	108.167	H16	C15	H18	107.612
H17	C15	H18	107.654

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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