CCCBDB calculation results Page

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

Energy calculated at MP2/6-31+G**

	hartrees
Energy at 0K	-272.139963
Energy at 298.15K
HF Energy	-271.210598
Nuclear repulsion energy	264.812693

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 MP2/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP2/6-31+G**

A	B	C
0.14653	0.10032	0.06482

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

Geometric Data calculated at MP2/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.566	-1.144	0.077
H2	-2.538	-1.074	-0.414
H3	-1.104	-2.090	-0.197
H4	-1.734	-1.142	1.157
C5	1.629	1.067	-0.045
H6	1.281	2.013	0.369
H7	2.627	0.878	0.356
H8	1.709	1.160	-1.129
O9	1.240	-1.328	-0.150
H10	2.095	-1.474	0.274
C11	0.698	-0.085	0.310
H12	0.565	-0.113	1.403
C13	-0.683	0.036	-0.325
H14	-0.531	0.006	-1.410
C15	-1.357	1.357	0.044
H16	-1.430	1.463	1.130
H17	-0.819	2.220	-0.348
H18	-2.369	1.383	-0.361

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0913	1.0881	1.0933	3.8875	4.2613	4.6630	4.1820	2.8209	3.6809	2.5100	2.7135	1.5274	2.1456	2.5097	2.8150	3.4717	2.6875
H2	1.0913		1.7714	1.7661	4.6995	4.9727	5.5747	4.8519	3.7958	4.7010	3.4602	3.7220	2.1632	2.4873	2.7407	3.1694	3.7155	2.4628
H3	1.0881	1.7714		1.7695	4.1790	4.7801	4.7994	4.3985	2.4654	3.2917	2.7433	3.0426	2.1717	2.4889	3.4648	3.8071	4.3221	3.7003
H4	1.0933	1.7661	1.7695		4.1993	4.4342	4.8717	4.7307	3.2537	3.9434	2.7832	2.5307	2.1648	3.0582	2.7608	2.6224	3.7947	3.0133
C5	3.8875	4.6995	4.1790	4.1993		1.0899	1.0921	1.0910	2.4286	2.6033	1.5236	2.1497	2.5474	2.7666	3.0013	3.3007	2.7225	4.0233
H6	4.2613	4.9727	4.7801	4.4342	1.0899		1.7612	1.7772	3.3812	3.5823	2.1785	2.4698	2.8721	3.2368	2.7377	2.8687	2.2286	3.7756
H7	4.6630	5.5747	4.7994	4.8717	1.0921	1.7612		1.7688	2.6537	2.4123	2.1563	2.5152	3.4828	3.7216	4.0246	4.1711	3.7644	5.0726
H8	4.1820	4.8519	4.3985	4.7307	1.0910	1.7772	1.7688		2.7141	3.0089	2.1552	3.0561	2.7632	2.5355	3.2891	3.8795	2.8506	4.1565
O9	2.8209	3.7958	2.4654	3.2537	2.4286	3.3812	2.6537	2.7141		0.9654	1.4318	2.0838	2.3644	2.5501	3.7399	4.0686	4.1062	4.5187
H10	3.6809	4.7010	3.2917	3.9434	2.6033	3.5823	2.4123	3.0089	0.9654		1.9706	2.3385	3.2186	3.4527	4.4700	4.6673	4.7455	5.3380
C11	2.5100	3.4602	2.7433	2.7832	1.5236	2.1785	2.1563	2.1552	1.4318	1.9706		1.1009	1.5251	2.1159	2.5240	2.7558	2.8363	3.4658
H12	2.7135	3.7220	3.0426	2.5307	2.1497	2.4698	2.5152	3.0561	2.0838	2.3385	1.1009		2.1367	3.0210	2.7747	2.5569	3.2281	3.7360
C13	1.5274	2.1632	2.1717	2.1648	2.5474	2.8721	3.4828	2.7632	2.3644	3.2186	1.5251	2.1367		1.0961	1.5274	2.1698	2.1876	2.1579
H14	2.1456	2.4873	2.4889	3.0582	2.7666	3.2368	3.7216	2.5355	2.5501	3.4527	2.1159	3.0210	1.0961		2.1494	3.0626	2.4716	2.5249
C15	2.5097	2.7407	3.4648	2.7608	3.0013	2.7377	4.0246	3.2891	3.7399	4.4700	2.5240	2.7747	1.5274	2.1494		1.0932	1.0900	1.0907
H16	2.8150	3.1694	3.8071	2.6224	3.3007	2.8687	4.1711	3.8795	4.0686	4.6673	2.7558	2.5569	2.1698	3.0626	1.0932		1.7691	1.7635
H17	3.4717	3.7155	4.3221	3.7947	2.7225	2.2286	3.7644	2.8506	4.1062	4.7455	2.8363	3.2281	2.1876	2.4716	1.0900	1.7691		1.7619
H18	2.6875	2.4628	3.7003	3.0133	4.0233	3.7756	5.0726	4.1565	4.5187	5.3380	3.4658	3.7360	2.1579	2.5249	1.0907	1.7635	1.7619

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	110.629	C1	C13	H14	108.623
C1	C13	C15	110.483	H2	C1	H3	108.737
H2	C1	H4	107.879	H2	C1	C13	110.279
H3	C1	H4	108.423	H3	C1	C13	111.148
H4	C1	C13	110.287	C5	C11	O9	110.480
C5	C11	H12	108.924	C5	C11	C13	113.352
H6	C5	H7	107.628	H6	C5	H8	109.149
H6	C5	C11	111.858	H7	C5	H8	108.232
H7	C5	C11	109.949	H8	C5	C11	109.929
O9	C11	H12	110.041	O9	C11	C13	106.149
H10	O9	C11	109.024	C11	C13	H14	106.499
C11	C13	C15	111.558	H12	C11	C13	107.823
C13	C15	H16	110.693	C13	C15	H17	112.323
C13	C15	H18	109.898	H14	C13	C15	108.912
H16	C15	H17	108.262	H16	C15	H18	107.711
H17	C15	H18	107.796

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31+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: MP2/6-31+G**

States and conformations

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