CCCBDB calculation results Page

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

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-271.176544
Energy at 298.15K	-271.190348
HF Energy	-271.176544
Nuclear repulsion energy	256.929052

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4115	3697	42.72
2	A'	3264	2932	123.99
3	A'	3261	2930	76.66
4	A'	3213	2887	18.86
5	A'	3202	2877	60.68
6	A'	3186	2863	18.35
7	A'	3182	2859	29.20
8	A'	1686	1515	3.88
9	A'	1657	1489	7.02
10	A'	1655	1487	5.65
11	A'	1642	1475	1.14
12	A'	1616	1452	6.88
13	A'	1577	1417	2.28
14	A'	1512	1358	2.73
15	A'	1483	1332	27.53
16	A'	1360	1222	70.92
17	A'	1316	1182	1.80
18	A'	1222	1098	1.75
19	A'	1184	1064	104.79
20	A'	1081	971	1.73
21	A'	1026	922	10.39
22	A'	848	762	5.05
23	A'	599	539	1.73
24	A'	436	392	6.72
25	A'	350	314	5.60
26	A'	275	247	0.02
27	A'	228	204	2.22
28	A"	3259	2928	60.97
29	A"	3255	2925	4.05
30	A"	3248	2918	52.66
31	A"	3211	2885	63.05
32	A"	3194	2870	17.32
33	A"	1645	1478	0.74
34	A"	1633	1467	0.49
35	A"	1560	1402	5.11
36	A"	1504	1351	1.55
37	A"	1448	1301	0.08
38	A"	1369	1230	0.65
39	A"	1287	1156	7.54
40	A"	1089	979	0.44
41	A"	1045	939	0.00
42	A"	1010	908	0.45
43	A"	857	770	0.15
44	A"	395	355	0.22
45	A"	307	276	138.59
46	A"	258	232	1.97
47	A"	116	105	0.02
48	A"	77	69	11.46

Unscaled Zero Point Vibrational Energy (zpe) 38970.7 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 35015.1 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 HF/6-31G*

A	B	C
0.20187	0.06209	0.05561

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

Geometric Data calculated at HF/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.199	-0.475	2.162
H2	1.199	-0.475	-2.162
H3	0.335	-1.740	-1.304
H4	0.335	-1.740	1.304
H5	2.084	-1.716	-1.294
H6	2.084	-1.716	1.294
H7	0.194	1.481	0.870
H8	0.194	1.481	-0.870
H9	-1.530	-0.303	-0.878
H10	-1.530	-0.303	0.878
C11	1.201	-1.085	-1.263
C12	1.201	-1.085	1.263
C13	0.081	0.840	0.000
C14	-1.346	0.312	0.000
H15	-3.102	1.137	0.000
O16	-2.202	1.428	0.000
H17	2.133	0.345	0.000
C18	1.201	-0.216	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		4.3234	3.7890	1.7553	3.7769	1.7542	2.5501	3.7451	4.0880	3.0205	3.4786	1.0862	2.7658	3.4303	5.0762	4.4559	2.4938	2.1772
H2	4.3234		1.7553	3.7890	1.7542	3.7769	3.7451	2.5501	3.0205	4.0880	1.0862	3.4786	2.7658	3.4303	5.0762	4.4559	2.4938	2.1772
H3	3.7890	1.7553		2.6080	1.7491	3.1318	3.8881	3.2526	2.3923	3.2095	1.0862	2.7871	2.9014	2.9556	4.6680	4.2625	3.0463	2.1845
H4	1.7553	3.7890	2.6080		3.1318	1.7491	3.2526	3.8881	3.2095	2.3923	2.7871	1.0862	2.9014	2.9556	4.6680	4.2625	3.0463	2.1845
H5	3.7769	1.7542	1.7491	3.1318		2.5878	4.2982	3.7379	3.9025	4.4465	1.0860	2.7778	3.4952	4.1894	6.0588	5.4703	2.4341	2.1691
H6	1.7542	3.7769	3.1318	1.7491	2.5878		3.7379	4.2982	4.4465	3.9025	2.7778	1.0860	3.4952	4.1894	6.0588	5.4703	2.4341	2.1691
H7	2.5501	3.7451	3.8881	3.2526	4.2982	3.7379		1.7401	3.0345	2.4808	3.4852	2.7841	1.0866	2.1199	3.4261	2.5489	2.4099	2.1562
H8	3.7451	2.5501	3.2526	3.8881	3.7379	4.2982	1.7401		2.4808	3.0345	2.7841	3.4852	1.0866	2.1199	3.4261	2.5489	2.4099	2.1562
H9	4.0880	3.0205	2.3923	3.2095	3.9025	4.4465	3.0345	2.4808		1.7552	2.8664	3.5566	2.1616	1.0875	2.3057	2.0540	3.8222	2.8696
H10	3.0205	4.0880	3.2095	2.3923	4.4465	3.9025	2.4808	3.0345	1.7552		3.5566	2.8664	2.1616	1.0875	2.3057	2.0540	3.8222	2.8696
C11	3.4786	1.0862	1.0862	2.7871	1.0860	2.7778	3.4852	2.7841	2.8664	3.5566		2.5261	2.5598	3.1673	5.0046	4.4142	2.1236	1.5332
C12	1.0862	3.4786	2.7871	1.0862	2.7778	1.0860	2.7841	3.4852	3.5566	2.8664	2.5261		2.5598	3.1673	5.0046	4.4142	2.1236	1.5332
C13	2.7658	2.7658	2.9014	2.9014	3.4952	3.4952	1.0866	1.0866	2.1616	2.1616	2.5598	2.5598		1.5216	3.1972	2.3573	2.1106	1.5386
C14	3.4303	3.4303	2.9556	2.9556	4.1894	4.1894	2.1199	2.1199	1.0875	1.0875	3.1673	3.1673	1.5216		1.9403	1.4063	3.4793	2.6008
H15	5.0762	5.0762	4.6680	4.6680	6.0588	6.0588	3.4261	3.4261	2.3057	2.3057	5.0046	5.0046	3.1972	1.9403		0.9465	5.2948	4.5105
O16	4.4559	4.4559	4.2625	4.2625	5.4703	5.4703	2.5489	2.5489	2.0540	2.0540	4.4142	4.4142	2.3573	1.4063	0.9465		4.4679	3.7785
H17	2.4938	2.4938	3.0463	3.0463	2.4341	2.4341	2.4099	2.4099	3.8222	3.8222	2.1236	2.1236	2.1106	3.4793	5.2948	4.4679		1.0881
C18	2.1772	2.1772	2.1845	2.1845	2.1691	2.1691	2.1562	2.1562	2.8696	2.8696	1.5332	1.5332	1.5386	2.6008	4.5105	3.7785	1.0881

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	107.809	H1	C12	H6	107.722
H1	C12	C18	111.298	H2	C11	H3	107.809
H2	C11	H5	107.722	H2	C11	C18	111.298
H3	C11	H5	107.267	H3	C11	C18	111.890
H4	C12	H6	107.267	H4	C12	C18	111.890
H5	C11	C18	110.660	H6	C12	C18	110.660
H7	C13	H8	106.397	H7	C13	C14	107.563
H7	C13	C18	109.232	H8	C13	C14	107.563
H8	C13	C18	109.232	H9	C14	H10	107.605
H9	C14	C13	110.789	H9	C14	O16	110.250
H10	C14	C13	110.789	H10	C14	O16	110.250
C11	C18	C12	110.932	C11	C18	C13	112.884
C11	C18	H17	106.993	C12	C18	C13	112.884
C12	C18	H17	106.993	C13	C14	O16	107.181
C13	C18	H17	105.656	C14	C13	C18	116.396
C14	O16	H15	109.558

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)

Number	Element	Mulliken
1	H	0.162
2	H	0.162
3	H	0.153
4	H	0.153
5	H	0.162
6	H	0.162
7	H	0.172
8	H	0.172
9	H	0.139
10	H	0.139
11	C	-0.479
12	C	-0.479
13	C	-0.318
14	C	0.010
15	H	0.437
16	O	-0.744
17	H	0.163
18	C	-0.166

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.389	-1.555	0.000	1.603
CHELPG	-0.221	-1.599	0.000	1.614
AIM
ESP	-0.216	-1.593	0.000	1.607

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.632	2.910	0.013
y	2.910	-44.422	-0.007
z	0.013	-0.007	-40.551

Traceless
	x	y	z
x	7.855	2.910	0.013
y	2.910	-6.830	-0.007
z	0.013	-0.007	-1.024

Polar
3z²-r²	-2.049
x²-y²	9.790
xy	2.910
xz	0.013
yz	-0.007

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.515	-0.566	0.001
y	-0.566	7.821	0.000
z	0.001	0.000	7.756

<r²> (average value of r²) Å²

<r²>	223.472
(<r²>)^1/2	14.949

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

using model chemistry: HF/6-31G*

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: HF/6-31G*

States and conformations

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