CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-273.016237
Energy at 298.15K	-273.029448
HF Energy	-273.016237
Nuclear repulsion energy	257.742094

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3798	3665	16.25
2	A	3128	3018	21.10
3	A	3105	2996	53.95
4	A	3099	2990	44.70
5	A	3091	2982	39.30
6	A	3048	2941	22.38
7	A	3031	2925	38.30
8	A	3025	2920	60.19
9	A	3016	2910	39.09
10	A	3006	2901	5.35
11	A	2993	2888	45.87
12	A	2951	2847	52.88
13	A	1527	1473	1.26
14	A	1521	1467	4.21
15	A	1518	1465	5.05
16	A	1513	1460	3.46
17	A	1505	1452	5.21
18	A	1495	1442	0.74
19	A	1454	1403	4.63
20	A	1418	1368	1.23
21	A	1405	1356	2.69
22	A	1385	1336	1.67
23	A	1360	1313	3.93
24	A	1326	1279	3.89
25	A	1300	1254	9.76
26	A	1263	1219	3.83
27	A	1247	1204	24.87
28	A	1183	1142	0.66
29	A	1171	1130	4.39
30	A	1122	1082	2.08
31	A	1064	1027	78.20
32	A	1039	1003	4.16
33	A	1017	981	18.86
34	A	969	935	4.08
35	A	918	885	1.24
36	A	911	879	1.48
37	A	819	790	3.69
38	A	756	729	4.13
39	A	483	466	6.48
40	A	429	414	1.45
41	A	373	360	1.75
42	A	268	259	4.50
43	A	254	245	12.59
44	A	235	227	61.43
45	A	225	217	1.78
46	A	211	203	18.42
47	A	114	110	4.11
48	A	77	74	4.11

Unscaled Zero Point Vibrational Energy (zpe) 36079.6 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 34816.8 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 TPSSh/6-31G(2df,p)

A	B	C
0.16484	0.07512	0.05629

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.787	1.683	-0.011
H2	-1.826	1.611	-0.344
H3	-0.789	1.925	1.059
H4	-0.307	2.513	-0.540
O5	-2.093	-0.861	-0.239
H6	-2.571	-1.589	0.174
C7	-0.800	-0.805	0.360
H8	-0.875	-0.649	1.450
H9	-0.256	-1.746	0.195
C10	-0.044	0.366	-0.268
H11	-0.021	0.186	-1.353
C12	2.309	-0.723	-0.173
H13	3.339	-0.553	0.158
H14	1.981	-1.675	0.256
H15	2.324	-0.837	-1.263
C16	1.406	0.444	0.244
H17	1.843	1.380	-0.127
H18	1.396	0.531	1.340

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0926	1.0976	1.0954	2.8683	3.7311	2.5154	2.7533	3.4766	1.5342	2.1512	3.9245	4.6963	4.3605	4.1950	2.5321	2.6507	2.8147
H2	1.0926		1.7725	1.7775	2.4887	3.3261	2.7172	3.0380	3.7454	2.1751	2.5110	4.7509	5.6221	5.0647	4.9047	3.4859	3.6826	3.7927
H3	1.0976	1.7725		1.7713	3.3382	4.0378	2.8176	2.6043	3.8092	2.1789	3.0709	4.2577	4.8984	4.6131	4.7659	2.7706	2.9385	2.6073
H4	1.0954	1.7775	1.7713		3.8296	4.7397	3.4732	3.7792	4.3229	2.1805	2.4816	4.1772	4.8146	4.8385	4.3207	2.7983	2.4654	3.2195
O5	2.8683	2.4887	3.3382	3.8296		0.9640	1.4253	2.0928	2.0846	2.3881	2.5745	4.4042	5.4546	4.1836	4.5336	3.7652	4.5304	4.0747
H6	3.7311	3.3261	4.0378	4.7397	0.9640		1.9458	2.3217	2.3212	3.2255	3.4619	4.9689	6.0005	4.5542	5.1569	4.4674	5.3284	4.6473
C7	2.5154	2.7172	2.8176	3.4732	1.4253	1.9458		1.1039	1.1004	1.5287	2.1263	3.1558	4.1519	2.9164	3.5208	2.5379	3.4638	2.7515
H8	2.7533	3.0380	2.6043	3.7792	2.0928	2.3217	1.1039		1.7793	2.1616	3.0465	3.5749	4.4088	3.2617	4.1990	2.8021	3.7405	2.5619
H9	3.4766	3.7454	3.8092	4.3229	2.0846	2.3212	1.1004	1.7793		2.1727	2.4864	2.7860	3.7878	2.2389	3.0993	2.7500	3.7792	3.0381
C10	1.5342	2.1751	2.1789	2.1805	2.3881	3.2255	1.5287	2.1616	2.1727		1.0995	2.5943	3.5312	2.9226	2.8361	1.5397	2.1469	2.1652
H11	2.1512	2.5110	3.0709	2.4816	2.5745	3.4619	2.1263	3.0465	2.4864	1.0995		2.7648	3.7570	3.1715	2.5596	2.1568	2.5303	3.0624
C12	3.9245	4.7509	4.2577	4.1772	4.4042	4.9689	3.1558	3.5749	2.7860	2.5943	2.7648		1.0951	1.0949	1.0961	1.5334	2.1539	2.1670
H13	4.6963	5.6221	4.8984	4.8146	5.4546	6.0005	4.1519	4.4088	3.7878	3.5312	3.7570	1.0951		1.7642	1.7695	2.1767	2.4604	2.5194
H14	4.3605	5.0647	4.6131	4.8385	4.1836	4.5542	2.9164	3.2617	2.2389	2.9226	3.1715	1.0949	1.7642		1.7685	2.1960	3.0819	2.5270
H15	4.1950	4.9047	4.7659	4.3207	4.5336	5.1569	3.5208	4.1990	3.0993	2.8361	2.5596	1.0961	1.7695	1.7685		2.1809	2.5371	3.0840
C16	2.5321	3.4859	2.7706	2.7983	3.7652	4.4674	2.5379	2.8021	2.7500	1.5397	2.1568	1.5334	2.1767	2.1960	2.1809		1.0974	1.0995
H17	2.6507	3.6826	2.9385	2.4654	4.5304	5.3284	3.4638	3.7405	3.7792	2.1469	2.5303	2.1539	2.4604	3.0819	2.5371	1.0974		1.7529
H18	2.8147	3.7927	2.6073	3.2195	4.0747	4.6473	2.7515	2.5619	3.0381	2.1652	3.0624	2.1670	2.5194	2.5270	3.0840	1.0995	1.7529

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	110.421	C1	C10	H11	108.404
C1	C10	C16	110.922	H2	C1	H3	108.053
H2	C1	H4	108.657	H2	C1	C10	110.672
H3	C1	H4	107.741	H3	C1	C10	110.677
H4	C1	C10	110.936	O5	C7	H8	111.043
O5	C7	H9	110.592	O5	C7	C10	107.835
H6	O5	C7	107.480	C7	C10	H11	106.868
C7	C10	C16	111.605	H8	C7	H9	107.644
H8	C7	C10	109.325	H9	C7	C10	110.407
C10	C16	C12	115.171	C10	C16	H17	107.819
C10	C16	H18	109.108	H11	C10	C16	108.463
C12	C16	H17	108.787	C12	C16	H18	109.684
H13	C12	H14	107.333	H13	C12	H15	107.711
H13	C12	C16	110.711	H14	C12	H15	107.635
H14	C12	C16	112.264	H15	C12	C16	110.985
H17	C16	H18	105.851

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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