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	-272.133010
Energy at 298.15K
HF Energy	-271.206128
Nuclear repulsion energy	258.883633

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
0.16682	0.07622	0.05680

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	-0.785	1.678	-0.007
H2	-1.812	1.623	-0.363
H3	-0.804	1.892	1.065
H4	-0.286	2.509	-0.508
O5	-2.083	-0.865	-0.229
H6	-2.572	-1.598	0.162
C7	-0.782	-0.798	0.355
H8	-0.843	-0.636	1.440
H9	-0.229	-1.727	0.182
C10	-0.042	0.371	-0.273
H11	-0.022	0.193	-1.355
C12	2.285	-0.730	-0.166
H13	3.316	-0.558	0.145
H14	1.956	-1.663	0.291
H15	2.279	-0.865	-1.249
C16	1.400	0.450	0.234
H17	1.840	1.372	-0.155
H18	1.389	0.550	1.325

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0888	1.0933	1.0912	2.8638	3.7357	2.5024	2.7301	3.4556	1.5266	2.1461	3.9045	4.6732	4.3316	4.1714	2.5176	2.6472	2.7871
H2	1.0888		1.7687	1.7710	2.5058	3.3506	2.7271	3.0487	3.7451	2.1696	2.4968	4.7284	5.5956	5.0419	4.8698	3.4710	3.6671	3.7740
H3	1.0933	1.7687		1.7674	3.3031	4.0150	2.7823	2.5563	3.7698	2.1646	3.0588	4.2347	4.8811	4.5670	4.7400	2.7621	2.9587	2.5839
H4	1.0912	1.7710	1.7674		3.8330	4.7482	3.4538	3.7417	4.2929	2.1649	2.4809	4.1495	4.7758	4.8034	4.3034	2.7628	2.4373	3.1622
O5	2.8638	2.5058	3.3031	3.8330		0.9644	1.4278	2.0922	2.0856	2.3861	2.5755	4.3702	5.4205	4.1494	4.4798	3.7511	4.5168	4.0582
H6	3.7357	3.3506	4.0150	4.7482	0.9644		1.9702	2.3554	2.3466	3.2352	3.4658	4.9446	5.9791	4.5299	5.1052	4.4690	5.3282	4.6532
C7	2.5024	2.7271	2.7823	3.4538	1.4278	1.9702		1.0990	1.0951	1.5194	2.1171	3.1113	4.1102	2.8717	3.4566	2.5161	3.4416	2.7330
H8	2.7301	3.0487	2.5563	3.7417	2.0922	2.3554	1.0990		1.7752	2.1429	3.0288	3.5173	4.3566	3.1950	4.1271	2.7685	3.7118	2.5301
H9	3.4556	3.7451	3.7698	4.2929	2.0856	2.3466	1.0951	1.7752		2.1553	2.4678	2.7268	3.7331	2.1883	3.0136	2.7194	3.7418	3.0184
C10	1.5266	2.1696	2.1646	2.1649	2.3861	3.2352	1.5194	2.1429	2.1553		1.0962	2.5766	3.5094	2.9066	2.8054	1.5305	2.1355	2.1524
H11	2.1461	2.4968	3.0588	2.4809	2.5755	3.4658	2.1171	3.0288	2.4678	1.0962		2.7539	3.7353	3.1719	2.5348	2.1468	2.5096	3.0488
C12	3.9045	4.7284	4.2347	4.1495	4.3702	4.9446	3.1113	3.5173	2.7268	2.5766	2.7539		1.0907	1.0900	1.0914	1.5279	2.1481	2.1595
H13	4.6732	5.5956	4.8811	4.7758	5.4205	5.9791	4.1102	4.3566	3.7331	3.5094	3.7353	1.0907		1.7588	1.7642	2.1669	2.4476	2.5167
H14	4.3316	5.0419	4.5670	4.8034	4.1494	4.5299	2.8717	3.1950	2.1883	2.9066	3.1719	1.0900	1.7588		1.7640	2.1856	3.0697	2.5081
H15	4.1714	4.8698	4.7400	4.3034	4.4798	5.1052	3.4566	4.1271	3.0136	2.8054	2.5348	1.0914	1.7642	1.7640		2.1682	2.5288	3.0693
C16	2.5176	3.4710	2.7621	2.7628	3.7511	4.4690	2.5161	2.7685	2.7194	1.5305	2.1468	1.5279	2.1669	2.1856	2.1682		1.0934	1.0957
H17	2.6472	3.6671	2.9587	2.4373	4.5168	5.3282	3.4416	3.7118	3.7418	2.1355	2.5096	2.1481	2.4476	3.0697	2.5288	1.0934		1.7514
H18	2.7871	3.7740	2.5839	3.1622	4.0582	4.6532	2.7330	2.5301	3.0184	2.1524	3.0488	2.1595	2.5167	2.5081	3.0693	1.0957	1.7514

picture of 1-Butanol, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	C7	110.475	C1	C10	H11	108.707
C1	C10	C16	110.880	H2	C1	H3	108.300
H2	C1	H4	108.652	H2	C1	C10	110.990
H3	C1	H4	108.008	H3	C1	C10	110.330
H4	C1	C10	110.474	O5	C7	H8	111.126
O5	C7	H9	110.826	O5	C7	C10	108.081
H6	O5	C7	109.360	C7	C10	H11	106.969
C7	C10	C16	111.174	H8	C7	H9	108.007
H8	C7	C10	108.796	H9	C7	C10	109.987
C10	C16	C12	114.804	C10	C16	H17	107.791
C10	C16	H18	108.966	H11	C10	C16	108.505
C12	C16	H17	108.943	C12	C16	H18	109.703
H13	C12	H14	107.519	H13	C12	H15	107.894
H13	C12	C16	110.574	H14	C12	H15	107.926
H14	C12	C16	112.125	H15	C12	C16	110.640
H17	C16	H18	106.279

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂O (1-Butanol, 2-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 (1-Butanol, 2-methyl-)

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

States and conformations

All results from a given calculation for C₅H₁₂O (1-Butanol, 2-methyl-)