CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G**

	hartrees
Energy at 0K	-272.222464
Energy at 298.15K	-272.235896
HF Energy	-271.252793
Nuclear repulsion energy	256.881841

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 MP2/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3907	3713	31.14
2	A'	3156	2998	59.15
3	A'	3154	2997	50.96
4	A'	3076	2923	33.65
5	A'	3066	2913	23.88
6	A'	3063	2910	12.37
7	A'	3042	2890	32.77
8	A'	1551	1474	1.17
9	A'	1531	1455	6.68
10	A'	1527	1451	12.12
11	A'	1509	1433	1.94
12	A'	1486	1412	2.57
13	A'	1436	1364	4.82
14	A'	1387	1318	0.83
15	A'	1359	1292	25.69
16	A'	1275	1211	27.35
17	A'	1228	1167	3.47
18	A'	1145	1088	0.38
19	A'	1096	1041	89.27
20	A'	1024	973	5.51
21	A'	984	935	9.08
22	A'	822	781	4.71
23	A'	563	535	1.45
24	A'	408	388	6.45
25	A'	330	313	4.74
26	A'	264	251	0.01
27	A'	217	206	2.20
28	A"	3153	2996	18.67
29	A"	3151	2994	0.41
30	A"	3131	2975	43.16
31	A"	3088	2934	40.05
32	A"	3062	2909	20.30
33	A"	1518	1443	1.29
34	A"	1504	1429	0.71
35	A"	1418	1348	9.30
36	A"	1384	1315	0.24
37	A"	1341	1275	0.09
38	A"	1271	1207	0.10
39	A"	1200	1140	4.47
40	A"	1029	978	0.69
41	A"	981	932	0.00
42	A"	939	892	0.48
43	A"	811	771	0.01
44	A"	373	354	0.03
45	A"	258	245	90.71
46	A"	239	227	17.03
47	A"	107	102	0.35
48	A"	54	51	12.41

Unscaled Zero Point Vibrational Energy (zpe) 36806.2 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 34973.3 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 MP2/6-311G**

A	B	C
0.20071	0.06271	0.05624

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

Geometric Data calculated at MP2/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.178	-0.431	2.165
H2	1.178	-0.431	-2.165
H3	0.349	-1.722	-1.278
H4	0.349	-1.722	1.278
H5	2.114	-1.666	-1.302
H6	2.114	-1.666	1.302
H7	0.161	1.497	0.882
H8	0.161	1.497	-0.882
H9	-1.481	-0.362	-0.890
H10	-1.481	-0.362	0.890
C11	1.211	-1.047	-1.261
C12	1.211	-1.047	1.261
C13	0.071	0.851	0.000
C14	-1.331	0.265	0.000
H15	-3.122	0.990	0.000
O16	-2.238	1.364	0.000
H17	2.145	0.401	0.000
C18	1.211	-0.177	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		4.3298	3.7692	1.7728	3.7978	1.7734	2.5293	3.7461	4.0505	2.9499	3.4807	1.0951	2.7490	3.3867	5.0197	4.4252	2.5125	2.1799
H2	4.3298		1.7728	3.7692	1.7734	3.7978	3.7461	2.5293	2.9499	4.0505	1.0951	3.4807	2.7490	3.3867	5.0197	4.4252	2.5125	2.1799
H3	3.7692	1.7728		2.5553	1.7660	3.1264	3.8809	3.2488	2.3126	3.1456	1.0949	2.7643	2.8863	2.8987	4.5863	4.2249	3.0602	2.1822
H4	1.7728	3.7692	2.5553		3.1264	1.7660	3.2488	3.8809	3.1456	2.3126	2.7643	1.0949	2.8863	2.8987	4.5863	4.2249	3.0602	2.1822
H5	3.7978	1.7734	1.7660	3.1264		2.6048	4.3114	3.7409	3.8460	4.4076	1.0949	2.7868	3.4938	4.1585	6.0136	5.4606	2.4429	2.1742
H6	1.7734	3.7978	3.1264	1.7660	2.6048		3.7409	4.3114	4.4076	3.8460	2.7868	1.0949	3.4938	4.1585	6.0136	5.4606	2.4429	2.1742
H7	2.5293	3.7461	3.8809	3.2488	4.3114	3.7409		1.7636	3.0480	2.4804	3.4881	2.7786	1.0968	2.1272	3.4372	2.5601	2.4322	2.1641
H8	3.7461	2.5293	3.2488	3.8809	3.7409	4.3114	1.7636		2.4804	3.0480	2.7786	3.4881	1.0968	2.1272	3.4372	2.5601	2.4322	2.1641
H9	4.0505	2.9499	2.3126	3.1456	3.8460	4.4076	3.0480	2.4804		1.7795	2.8025	3.5129	2.1610	1.0983	2.3049	2.0843	3.8106	2.8412
H10	2.9499	4.0505	3.1456	2.3126	4.4076	3.8460	2.4804	3.0480	1.7795		3.5129	2.8025	2.1610	1.0983	2.3049	2.0843	3.8106	2.8412
C11	3.4807	1.0951	1.0949	2.7643	1.0949	2.7868	3.4881	2.7786	2.8025	3.5129		2.5212	2.5485	3.1266	4.9514	4.3936	2.1351	1.5318
C12	1.0951	3.4807	2.7643	1.0949	2.7868	1.0949	2.7786	3.4881	3.5129	2.8025	2.5212		2.5485	3.1266	4.9514	4.3936	2.1351	1.5318
C13	2.7490	2.7490	2.8863	2.8863	3.4938	3.4938	1.0968	1.0968	2.1610	2.1610	2.5485	2.5485		1.5199	3.1956	2.3654	2.1229	1.5357
C14	3.3867	3.3867	2.8987	2.8987	4.1585	4.1585	2.1272	2.1272	1.0983	1.0983	3.1266	3.1266	1.5199		1.9318	1.4252	3.4793	2.5808
H15	5.0197	5.0197	4.5863	4.5863	6.0136	6.0136	3.4372	3.4372	2.3049	2.3049	4.9514	4.9514	3.1956	1.9318		0.9593	5.3000	4.4876
O16	4.4252	4.4252	4.2249	4.2249	5.4606	5.4606	2.5601	2.5601	2.0843	2.0843	4.3936	4.3936	2.3654	1.4252	0.9593		4.4883	3.7783
H17	2.5125	2.5125	3.0602	3.0602	2.4429	2.4429	2.4322	2.4322	3.8106	3.8106	2.1351	2.1351	2.1229	3.4793	5.3000	4.4883		1.0984
C18	2.1799	2.1799	2.1822	2.1822	2.1742	2.1742	2.1641	2.1641	2.8412	2.8412	1.5318	1.5318	1.5357	2.5808	4.4876	3.7783	1.0984

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	108.087	H1	C12	H6	108.138
H1	C12	C18	111.079	H2	C11	H3	108.087
H2	C11	H5	108.138	H2	C11	C18	111.079
H3	C11	H5	107.495	H3	C11	C18	111.271
H4	C12	H6	107.495	H4	C12	C18	111.271
H5	C11	C18	110.629	H6	C12	C18	110.629
H7	C13	H8	107.018	H7	C13	C14	107.669
H7	C13	C18	109.452	H8	C13	C14	107.669
H8	C13	C18	109.452	H9	C14	H10	108.203
H9	C14	C13	110.213	H9	C14	O16	110.700
H10	C14	C13	110.213	H10	C14	O16	110.700
C11	C18	C12	110.765	C11	C18	C13	112.362
C11	C18	H17	107.391	C12	C18	C13	112.362
C12	C18	H17	107.391	C13	C14	O16	106.822
C13	C18	H17	106.212	C14	C13	C18	115.257
C14	O16	H15	106.582

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

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