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	-271.200085
Energy at 298.15K	-271.213894
Nuclear repulsion energy	256.939244

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'	4190	3782	44.48
2	A'	3247	2931	117.16
3	A'	3245	2929	77.43
4	A'	3193	2882	22.84
5	A'	3180	2871	53.08
6	A'	3166	2858	13.10
7	A'	3159	2852	40.29
8	A'	1670	1507	3.59
9	A'	1640	1480	7.74
10	A'	1639	1479	5.22
11	A'	1626	1468	1.19
12	A'	1604	1447	6.35
13	A'	1561	1409	2.53
14	A'	1500	1354	2.49
15	A'	1472	1329	26.79
16	A'	1348	1216	71.01
17	A'	1309	1181	1.85
18	A'	1216	1097	0.78
19	A'	1182	1067	108.18
20	A'	1076	972	1.59
21	A'	1023	923	10.71
22	A'	845	763	5.10
23	A'	599	541	1.69
24	A'	436	394	6.60
25	A'	350	316	5.57
26	A'	275	248	0.03
27	A'	227	205	2.15
28	A"	3243	2927	54.79
29	A"	3238	2923	2.92
30	A"	3230	2916	50.46
31	A"	3188	2877	72.06
32	A"	3173	2864	14.36
33	A"	1628	1469	0.69
34	A"	1616	1458	0.48
35	A"	1545	1394	5.89
36	A"	1492	1347	1.20
37	A"	1439	1299	0.06
38	A"	1362	1229	0.62
39	A"	1281	1156	7.33
40	A"	1084	978	0.41
41	A"	1040	939	0.00
42	A"	1004	906	0.49
43	A"	854	771	0.11
44	A"	395	357	0.19
45	A"	302	273	135.82
46	A"	257	232	2.27
47	A"	117	105	0.02
48	A"	77	70	10.95

Unscaled Zero Point Vibrational Energy (zpe) 38769.8 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 34993.6 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
0.20193	0.06208	0.05558

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	1.239	-0.358	2.162
H2	1.239	-0.358	-2.162
H3	0.501	-1.701	-1.305
H4	0.501	-1.701	1.305
H5	2.240	-1.508	-1.294
H6	2.240	-1.508	1.294
H7	0.051	1.492	0.870
H8	0.051	1.492	-0.870
H9	-1.494	-0.449	-0.878
H10	-1.494	-0.449	0.878
C11	1.299	-0.965	-1.263
C12	1.299	-0.965	1.263
C13	0.000	0.843	0.000
C14	-1.371	0.183	0.000
H15	-3.195	0.841	0.000
O16	-2.328	1.212	0.000
H17	2.089	0.547	0.000
C18	1.215	-0.101	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		4.3233	3.7904	1.7556	3.7768	1.7545	2.5496	3.7451	4.0883	3.0206	3.4789	1.0862	2.7658	3.4316	5.0762	4.4566	2.4931	2.1770
H2	4.3233		1.7556	3.7904	1.7545	3.7768	3.7451	2.5496	3.0206	4.0883	1.0862	3.4789	2.7658	3.4316	5.0762	4.4566	2.4931	2.1770
H3	3.7904	1.7556		2.6103	1.7493	3.1327	3.8898	3.2537	2.3937	3.2113	1.0863	2.7884	2.9027	2.9591	4.6716	4.2651	3.0466	2.1847
H4	1.7556	3.7904	2.6103		3.1327	1.7493	3.2537	3.8898	3.2113	2.3937	2.7884	1.0863	2.9027	2.9591	4.6716	4.2651	3.0466	2.1847
H5	3.7768	1.7545	1.7493	3.1327		2.5874	4.2983	3.7378	3.9030	4.4471	1.0861	2.7779	3.4955	4.1916	6.0602	5.4716	2.4337	2.1689
H6	1.7545	3.7768	3.1327	1.7493	2.5874		3.7378	4.2983	4.4471	3.9030	2.7779	1.0861	3.4955	4.1916	6.0602	5.4716	2.4337	2.1689
H7	2.5496	3.7451	3.8898	3.2537	4.2983	3.7378		1.7408	3.0346	2.4805	3.4857	2.7842	1.0870	2.1196	3.4230	2.5491	2.4092	2.1564
H8	3.7451	2.5496	3.2537	3.8898	3.7378	4.2983	1.7408		2.4805	3.0346	2.7842	3.4857	1.0870	2.1196	3.4230	2.5491	2.4092	2.1564
H9	4.0883	3.0206	2.3937	3.2113	3.9030	4.4471	3.0346	2.4805		1.7557	2.8665	3.5571	2.1610	1.0885	2.3081	2.0552	3.8212	2.8685
H10	3.0206	4.0883	3.2113	2.3937	4.4471	3.9030	2.4805	3.0346	1.7557		3.5571	2.8665	2.1610	1.0885	2.3081	2.0552	3.8212	2.8685
C11	3.4789	1.0862	1.0863	2.7884	1.0861	2.7779	3.4857	2.7842	2.8665	3.5571		2.5265	2.5602	3.1694	5.0057	4.4154	2.1234	1.5330
C12	1.0862	3.4789	2.7884	1.0863	2.7779	1.0861	2.7842	3.4857	3.5571	2.8665	2.5265		2.5602	3.1694	5.0057	4.4154	2.1234	1.5330
C13	2.7658	2.7658	2.9027	2.9027	3.4955	3.4955	1.0870	1.0870	2.1610	2.1610	2.5602	2.5602		1.5213	3.1947	2.3573	2.1102	1.5386
C14	3.4316	3.4316	2.9591	2.9591	4.1916	4.1916	2.1196	2.1196	1.0885	1.0885	3.1694	3.1694	1.5213		1.9390	1.4053	3.4794	2.6013
H15	5.0762	5.0762	4.6716	4.6716	6.0602	6.0602	3.4230	3.4230	2.3081	2.3081	5.0057	5.0057	3.1947	1.9390		0.9424	5.2923	4.5092
O16	4.4566	4.4566	4.2651	4.2651	5.4716	5.4716	2.5491	2.5491	2.0552	2.0552	4.4154	4.4154	2.3573	1.4053	0.9424		4.4674	3.7786
H17	2.4931	2.4931	3.0466	3.0466	2.4337	2.4337	2.4092	2.4092	3.8212	3.8212	2.1234	2.1234	2.1102	3.4794	5.2923	4.4674		1.0887
C18	2.1770	2.1770	2.1847	2.1847	2.1689	2.1689	2.1564	2.1564	2.8685	2.8685	1.5330	1.5330	1.5386	2.6013	4.5092	3.7786	1.0887

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	107.814	H1	C12	H6	107.735
H1	C12	C18	111.287	H2	C11	H3	107.814
H2	C11	H5	107.735	H2	C11	C18	111.287
H3	C11	H5	107.260	H3	C11	C18	111.903
H4	C12	H6	107.260	H4	C12	C18	111.903
H5	C11	C18	110.648	H6	C12	C18	110.648
H7	C13	H8	106.398	H7	C13	C14	107.544
H7	C13	C18	109.222	H8	C13	C14	107.544
H8	C13	C18	109.222	H9	C14	H10	107.514
H9	C14	C13	110.698	H9	C14	O16	110.356
H10	C14	C13	110.698	H10	C14	O16	110.356
C11	C18	C12	110.982	C11	C18	C13	112.920
C11	C18	H17	106.955	C12	C18	C13	112.920
C12	C18	H17	106.955	C13	C14	O16	107.244
C13	C18	H17	105.594	C14	C13	C18	116.450
C14	O16	H15	109.789

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG
1	H	0.113	0.041
2	H	0.113	0.041
3	H	0.104	0.036
4	H	0.104	0.036
5	H	0.112	0.047
6	H	0.112	0.047
7	H	0.124	0.028
8	H	0.124	0.028
9	H	0.090	-0.056
10	H	0.090	-0.056
11	C	-0.324	-0.223
12	C	-0.324	-0.223
13	C	-0.219	-0.103
14	C	0.119	0.419
15	H	0.334	0.418
16	O	-0.650	-0.722
17	H	0.118	-0.062
18	C	-0.142	0.306

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

	x	y	z	Total
	-0.246	-1.560	0.000	1.580
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.250	3.686	0.000
y	3.686	-43.645	0.000
z	0.000	0.000	-40.461

Traceless
	x	y	z
x	6.803	3.686	0.000
y	3.686	-5.790	0.000
z	0.000	0.000	-1.014

Polar
3z²-r²	-2.027
x²-y²	8.396
xy	3.686
xz	0.000
yz	0.000

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

	x	y	z
x	8.771	-0.510	0.000
y	-0.510	7.854	0.000
z	0.000	0.000	7.902

<r²> (average value of r²) Å²

<r²>	223.469
(<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-)