CCCBDB calculation results Page

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

Energy calculated at MP3/6-31+G**

	hartrees
Energy at 0K	-272.175366
Energy at 298.15K
HF Energy	-271.200756
Nuclear repulsion energy	258.856606

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 MP3/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP3/6-31+G**

A	B	C
0.16649	0.07597	0.05670

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

Geometric Data calculated at MP3/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.792	1.677	-0.006
H2	-1.817	1.613	-0.360
H3	-0.811	1.893	1.064
H4	-0.300	2.510	-0.508
O5	-2.082	-0.863	-0.229
H6	-2.557	-1.594	0.170
C7	-0.786	-0.805	0.350
H8	-0.838	-0.653	1.437
H9	-0.233	-1.733	0.174
C10	-0.044	0.370	-0.272
H11	-0.024	0.195	-1.352
C12	2.292	-0.724	-0.166
H13	3.320	-0.551	0.149
H14	1.964	-1.659	0.286
H15	2.291	-0.858	-1.248
C16	1.401	0.452	0.234
H17	1.841	1.375	-0.151
H18	1.391	0.552	1.324

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0869	1.0917	1.0898	2.8573	3.7208	2.5072	2.7411	3.4597	1.5287	2.1437	3.9113	4.6787	4.3367	4.1794	2.5229	2.6539	2.7924
H2	1.0869		1.7657	1.7689	2.4936	3.3333	2.7230	3.0537	3.7404	2.1674	2.4923	4.7314	5.5976	5.0421	4.8756	3.4726	3.6723	3.7754
H3	1.0917	1.7657		1.7643	3.2983	4.0004	2.7905	2.5734	3.7777	2.1659	3.0555	4.2414	4.8860	4.5741	4.7467	2.7671	2.9626	2.5913
H4	1.0898	1.7689	1.7643		3.8248	4.7323	3.4585	3.7520	4.2976	2.1680	2.4792	4.1586	4.7856	4.8101	4.3130	2.7709	2.4496	3.1699
O5	2.8573	2.4936	3.2983	3.8248		0.9586	1.4204	2.0895	2.0828	2.3822	2.5721	4.3762	5.4239	4.1552	4.4897	3.7518	4.5169	4.0583
H6	3.7208	3.3333	4.0004	4.7323	0.9586		1.9474	2.3339	2.3291	3.2200	3.4545	4.9380	5.9693	4.5233	5.1045	4.4566	5.3162	4.6392
C7	2.5072	2.7230	2.7905	3.4585	1.4204	1.9474		1.0981	1.0948	1.5226	2.1161	3.1219	4.1188	2.8803	3.4676	2.5256	3.4502	2.7434
H8	2.7411	3.0537	2.5734	3.7520	2.0895	2.3339	1.0981		1.7682	2.1440	3.0262	3.5167	4.3537	3.1914	4.1274	2.7715	3.7160	2.5359
H9	3.4597	3.7404	3.7777	4.2976	2.0828	2.3291	1.0948	1.7682		2.1577	2.4671	2.7394	3.7441	2.2004	3.0253	2.7291	3.7499	3.0292
C10	1.5287	2.1674	2.1659	2.1680	2.3822	3.2200	1.5226	2.1440	2.1577		1.0941	2.5816	3.5130	2.9087	2.8128	1.5335	2.1396	2.1534
H11	2.1437	2.4923	3.0555	2.4792	2.5721	3.4545	2.1161	3.0262	2.4671	1.0941		2.7591	3.7401	3.1733	2.5449	2.1475	2.5124	3.0472
C12	3.9113	4.7314	4.2414	4.1586	4.3762	4.9380	3.1219	3.5167	2.7394	2.5816	2.7591		1.0893	1.0889	1.0901	1.5291	2.1469	2.1584
H13	4.6787	5.5976	4.8860	4.7856	5.4239	5.9693	4.1188	4.3537	3.7441	3.5130	3.7401	1.0893		1.7569	1.7620	2.1669	2.4462	2.5133
H14	4.3367	5.0421	4.5741	4.8101	4.1552	4.5233	2.8803	3.1914	2.2004	2.9087	3.1733	1.0889	1.7569		1.7608	2.1861	3.0677	2.5088
H15	4.1794	4.8756	4.7467	4.3130	4.4897	5.1045	3.4676	4.1274	3.0253	2.8128	2.5449	1.0901	1.7620	1.7608		2.1692	2.5282	3.0675
C16	2.5229	3.4726	2.7671	2.7709	3.7518	4.4566	2.5256	2.7715	2.7291	1.5335	2.1475	1.5291	2.1669	2.1861	2.1692		1.0919	1.0939
H17	2.6539	3.6723	2.9626	2.4496	4.5169	5.3162	3.4502	3.7160	3.7499	2.1396	2.5124	2.1469	2.4462	3.0677	2.5282	1.0919		1.7474
H18	2.7924	3.7754	2.5913	3.1699	4.0583	4.6392	2.7434	2.5359	3.0292	2.1534	3.0472	2.1584	2.5133	2.5088	3.0675	1.0939	1.7474

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	110.500	C1	C10	H11	108.498
C1	C10	C16	110.951	H2	C1	H3	108.281
H2	C1	H4	108.707	H2	C1	C10	110.785
H3	C1	H4	107.947	H3	C1	C10	110.376
H4	C1	C10	110.657	O5	C7	H8	111.483
O5	C7	H9	111.147	O5	C7	C10	108.029
H6	O5	C7	108.319	C7	C10	H11	106.794
C7	C10	C16	111.464	H8	C7	H9	107.480
H8	C7	C10	108.705	H9	C7	C10	109.974
C10	C16	C12	114.906	C10	C16	H17	107.990
C10	C16	H18	108.943	H11	C10	C16	108.478
C12	C16	H17	108.852	C12	C16	H18	109.630
H13	C12	H14	107.532	H13	C12	H15	107.903
H13	C12	C16	110.575	H14	C12	H15	107.817
H14	C12	C16	112.136	H15	C12	C16	110.710
H17	C16	H18	106.151

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3/6-31+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: MP3/6-31+G**

States and conformations

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