CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

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

	hartrees
Energy at 0K	-272.131326
Energy at 298.15K
HF Energy	-271.204980
Nuclear repulsion energy	256.782970

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
0.20162	0.06245	0.05601

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.195	-0.429	2.159
H2	1.195	-0.429	-2.159
H3	0.343	-1.706	-1.284
H4	0.343	-1.706	1.284
H5	2.104	-1.671	-1.290
H6	2.104	-1.671	1.290
H7	0.161	1.493	0.879
H8	0.161	1.493	-0.879
H9	-1.474	-0.368	-0.886
H10	-1.474	-0.368	0.886
C11	1.211	-1.044	-1.258
C12	1.211	-1.044	1.258
C13	0.071	0.848	0.000
C14	-1.327	0.259	0.000
H15	-3.144	1.025	0.000
O16	-2.239	1.359	0.000
H17	2.140	0.404	0.000
C18	1.211	-0.176	0.000

Atom - Atom Distances (Å)

	H1	H2	H3	H4	H5	H6	H7	H8	H9	H10	C11	C12	C13	C14	H15	O16	H17	C18
H1		4.3186	3.7705	1.7674	3.7764	1.7672	2.5303	3.7410	4.0500	2.9580	3.4719	1.0917	2.7493	3.3912	5.0602	4.4335	2.4997	2.1742
H2	4.3186		1.7674	3.7705	1.7672	3.7764	3.7410	2.5303	2.9580	4.0500	1.0917	3.4719	2.7493	3.3912	5.0602	4.4335	2.4997	2.1742
H3	3.7705	1.7674		2.5687	1.7612	3.1188	3.8662	3.2298	2.2913	3.1307	1.0918	2.7663	2.8723	2.8815	4.6116	4.2088	3.0548	2.1783
H4	1.7674	3.7705	2.5687		3.1188	1.7612	3.2298	3.8662	3.1307	2.2913	2.7663	1.0918	2.8723	2.8815	4.6116	4.2088	3.0548	2.1783
H5	3.7764	1.7672	1.7612	3.1188		2.5791	4.2993	3.7349	3.8286	4.3850	1.0914	2.7709	3.4843	4.1424	6.0387	5.4500	2.4430	2.1669
H6	1.7672	3.7764	3.1188	1.7612	2.5791		3.7349	4.2993	4.3850	3.8286	2.7709	1.0914	3.4843	4.1424	6.0387	5.4500	2.4430	2.1669
H7	2.5303	3.7410	3.8662	3.2298	4.2993	3.7349		1.7581	3.0416	2.4772	3.4789	2.7715	1.0937	2.1233	3.4515	2.5594	2.4235	2.1583
H8	3.7410	2.5303	3.2298	3.8662	3.7349	4.2993	1.7581		2.4772	3.0416	2.7715	3.4789	1.0937	2.1233	3.4515	2.5594	2.4235	2.1583
H9	4.0500	2.9580	2.2913	3.1307	3.8286	4.3850	3.0416	2.4772		1.7720	2.7930	3.5011	2.1567	1.0957	2.3484	2.0868	3.7999	2.8334
H10	2.9580	4.0500	3.1307	2.2913	4.3850	3.8286	2.4772	3.0416	1.7720		3.5011	2.7930	2.1567	1.0957	2.3484	2.0868	3.7999	2.8334
C11	3.4719	1.0917	1.0918	2.7663	1.0914	2.7709	3.4789	2.7715	2.7930	3.5011		2.5152	2.5420	3.1178	4.9823	4.3883	2.1312	1.5283
C12	1.0917	3.4719	2.7663	1.0918	2.7709	1.0914	2.7715	3.4789	3.5011	2.7930	2.5152		2.5420	3.1178	4.9823	4.3883	2.1312	1.5283
C13	2.7493	2.7493	2.8723	2.8723	3.4843	3.4843	1.0937	1.0937	2.1567	2.1567	2.5420	2.5420		1.5171	3.2196	2.3657	2.1160	1.5321
C14	3.3912	3.3912	2.8815	2.8815	4.1424	4.1424	2.1233	2.1233	1.0957	1.0957	3.1178	3.1178	1.5171		1.9714	1.4287	3.4699	2.5747
H15	5.0602	5.0602	4.6116	4.6116	6.0387	6.0387	3.4515	3.4515	2.3484	2.3484	4.9823	4.9823	3.2196	1.9714		0.9646	5.3199	4.5168
O16	4.4335	4.4335	4.2088	4.2088	5.4500	5.4500	2.5594	2.5594	2.0868	2.0868	4.3883	4.3883	2.3657	1.4287	0.9646		4.4817	3.7756
H17	2.4997	2.4997	3.0548	3.0548	2.4430	2.4430	2.4235	2.4235	3.7999	3.7999	2.1312	2.1312	2.1160	3.4699	5.3199	4.4817		1.0952
C18	2.1742	2.1742	2.1783	2.1783	2.1669	2.1669	2.1583	2.1583	2.8334	2.8334	1.5283	1.5283	1.5321	2.5747	4.5168	3.7756	1.0952

picture of 1-Butanol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C12	H4	108.088	H1	C12	H6	108.093
H1	C12	C18	111.067	H2	C11	H3	108.088
H2	C11	H5	108.093	H2	C11	C18	111.067
H3	C11	H5	107.553	H3	C11	C18	111.395
H4	C12	H6	107.553	H4	C12	C18	111.395
H5	C11	C18	110.503	H6	C12	C18	110.503
H7	C13	H8	106.981	H7	C13	C14	107.735
H7	C13	C18	109.427	H8	C13	C14	107.735
H8	C13	C18	109.427	H9	C14	H10	107.921
H9	C14	C13	110.230	H9	C14	O16	110.830
H10	C14	C13	110.230	H10	C14	O16	110.830
C11	C18	C12	110.743	C11	C18	C13	112.324
C11	C18	H17	107.504	C12	C18	C13	112.324
C12	C18	H17	107.504	C13	C14	O16	106.817
C13	C18	H17	106.095	C14	C13	C18	115.214
C14	O16	H15	109.381

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂O (1-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 (1-Butanol, 3-methyl-)

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

States and conformations

All results from a given calculation for C₅H₁₂O (1-Butanol, 3-methyl-)