CCCBDB calculation results Page

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

Energy calculated at HF/6-311+G(3df,2p)

	hartrees
Energy at 0K	-271.279193
Energy at 298.15K	-271.292974
Nuclear repulsion energy	257.306427

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/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4204	3820	60.66
2	A'	3213	2919	120.27
3	A'	3209	2915	79.87
4	A'	3163	2874	12.89
5	A'	3154	2866	74.20
6	A'	3143	2855	15.90
7	A'	3131	2845	17.71
8	A'	1656	1504	2.53
9	A'	1629	1480	10.10
10	A'	1627	1479	6.16
11	A'	1615	1468	1.86
12	A'	1589	1444	4.63
13	A'	1547	1406	2.79
14	A'	1494	1358	2.08
15	A'	1462	1328	23.59
16	A'	1339	1217	55.98
17	A'	1301	1182	1.81
18	A'	1207	1097	2.21
19	A'	1169	1062	117.03
20	A'	1067	970	2.81
21	A'	1017	924	9.36
22	A'	840	763	4.94
23	A'	596	541	1.78
24	A'	434	395	6.40
25	A'	349	317	5.25
26	A'	272	247	0.03
27	A'	225	205	2.02
28	A"	3206	2913	61.70
29	A"	3204	2911	11.16
30	A"	3196	2904	46.85
31	A"	3163	2874	31.49
32	A"	3147	2859	23.99
33	A"	1616	1469	0.96
34	A"	1604	1457	0.38
35	A"	1530	1390	6.55
36	A"	1486	1350	1.23
37	A"	1434	1303	0.00
38	A"	1357	1233	0.33
39	A"	1274	1158	6.22
40	A"	1077	978	0.08
41	A"	1034	940	0.00
42	A"	998	907	0.29
43	A"	849	771	0.00
44	A"	393	357	0.03
45	A"	279	253	116.22
46	A"	253	230	5.30
47	A"	114	104	0.02
48	A"	77	70	11.85

Unscaled Zero Point Vibrational Energy (zpe) 38471.5 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 34955.2 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/6-311+G(3df,2p)

A	B	C
0.20247	0.06223	0.05573

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

Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.197	-0.475	2.158
H2	1.197	-0.475	-2.158
H3	0.332	-1.738	-1.303
H4	0.332	-1.738	1.303
H5	2.079	-1.716	-1.291
H6	2.079	-1.716	1.291
H7	0.201	1.479	0.869
H8	0.201	1.479	-0.869
H9	-1.526	-0.297	-0.877
H10	-1.526	-0.297	0.877
C11	1.198	-1.085	-1.261
C12	1.198	-1.085	1.261
C13	0.084	0.839	0.000
C14	-1.342	0.316	0.000
H15	-3.097	1.146	0.000
O16	-2.201	1.426	0.000
H17	2.130	0.341	0.000
C18	1.198	-0.218	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		4.3165	3.7846	1.7531	3.7706	1.7520	2.5442	3.7386	4.0819	3.0144	3.4737	1.0846	2.7615	3.4249	5.0718	4.4523	2.4888	2.1735
H2	4.3165		1.7531	3.7846	1.7520	3.7706	3.7386	2.5442	3.0144	4.0819	1.0846	3.4737	2.7615	3.4249	5.0718	4.4523	2.4888	2.1735
H3	3.7846	1.7531		2.6062	1.7469	3.1276	3.8840	3.2489	2.3898	3.2070	1.0846	2.7842	2.8989	2.9529	4.6665	4.2581	3.0414	2.1808
H4	1.7531	3.7846	2.6062		3.1276	1.7469	3.2489	3.8840	3.2070	2.3898	2.7842	1.0846	2.8989	2.9529	4.6665	4.2581	3.0414	2.1808
H5	3.7706	1.7520	1.7469	3.1276		2.5825	4.2900	3.7303	3.8963	4.4400	1.0844	2.7733	3.4899	4.1832	6.0539	5.4649	2.4294	2.1652
H6	1.7520	3.7706	3.1276	1.7469	2.5825		3.7303	4.2900	4.4400	3.8963	2.7733	1.0844	3.4899	4.1832	6.0539	5.4649	2.4294	2.1652
H7	2.5442	3.7386	3.8840	3.2489	4.2900	3.7303		1.7384	3.0311	2.4772	3.4797	2.7790	1.0854	2.1187	3.4264	2.5552	2.4021	2.1517
H8	3.7386	2.5442	3.2489	3.8840	3.7303	4.2900	1.7384		2.4772	3.0311	2.7790	3.4797	1.0854	2.1187	3.4264	2.5552	2.4021	2.1517
H9	4.0819	3.0144	2.3898	3.2070	3.8963	4.4400	3.0311	2.4772		1.7550	2.8611	3.5516	2.1572	1.0860	2.3066	2.0485	3.8131	2.8624
H10	3.0144	4.0819	3.2070	2.3898	4.4400	3.8963	2.4772	3.0311	1.7550		3.5516	2.8611	2.1572	1.0860	2.3066	2.0485	3.8131	2.8624
C11	3.4737	1.0846	1.0846	2.7842	1.0844	2.7733	3.4797	2.7790	2.8611	3.5516		2.5229	2.5566	3.1628	5.0012	4.4104	2.1199	1.5306
C12	1.0846	3.4737	2.7842	1.0846	2.7733	1.0844	2.7790	3.4797	3.5516	2.8611	2.5229		2.5566	3.1628	5.0012	4.4104	2.1199	1.5306
C13	2.7615	2.7615	2.8989	2.8989	3.4899	3.4899	1.0854	1.0854	2.1572	2.1572	2.5566	2.5566		1.5190	3.1953	2.3594	2.1056	1.5360
C14	3.4249	3.4249	2.9529	2.9529	4.1832	4.1832	2.1187	2.1187	1.0860	1.0860	3.1628	3.1628	1.5190		1.9413	1.4042	3.4716	2.5950
H15	5.0718	5.0718	4.6665	4.6665	6.0539	6.0539	3.4264	3.4264	2.3066	2.3066	5.0012	5.0012	3.1953	1.9413		0.9381	5.2879	4.5058
O16	4.4523	4.4523	4.2581	4.2581	5.4649	5.4649	2.5552	2.5552	2.0485	2.0485	4.4104	4.4104	2.3594	1.4042	0.9381		4.4649	3.7759
H17	2.4888	2.4888	3.0414	3.0414	2.4294	2.4294	2.4021	2.4021	3.8131	3.8131	2.1199	2.1199	2.1056	3.4716	5.2879	4.4649		1.0870
C18	2.1735	2.1735	2.1808	2.1808	2.1652	2.1652	2.1517	2.1517	2.8624	2.8624	1.5306	1.5306	1.5360	2.5950	4.5058	3.7759	1.0870

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	107.840	H1	C12	H6	107.750
H1	C12	C18	111.277	H2	C11	H3	107.840
H2	C11	H5	107.750	H2	C11	C18	111.277
H3	C11	H5	107.292	H3	C11	C18	111.871
H4	C12	H6	107.292	H4	C12	C18	111.871
H5	C11	C18	110.620	H6	C12	C18	110.620
H7	C13	H8	106.407	H7	C13	C14	107.720
H7	C13	C18	109.124	H8	C13	C14	107.720
H8	C13	C18	109.124	H9	C14	H10	107.800
H9	C14	C13	110.708	H9	C14	O16	110.034
H10	C14	C13	110.708	H10	C14	O16	110.034
C11	C18	C12	111.003	C11	C18	C13	112.961
C11	C18	H17	106.943	C12	C18	C13	112.961
C12	C18	H17	106.943	C13	C14	O16	107.568
C13	C18	H17	105.503	C14	C13	C18	116.302
C14	O16	H15	110.370

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	H	0.123
2	H	0.123
3	H	0.133
4	H	0.133
5	H	0.119
6	H	0.119
7	H	0.122
8	H	0.122
9	H	0.120
10	H	0.120
11	C	-0.392
12	C	-0.392
13	C	-0.097
14	C	0.153
15	H	0.190
16	O	-0.724
17	H	0.079
18	C	-0.053

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

	x	y	z	Total
	-0.276	-1.507	0.000	1.532
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.127	3.024	0.000
y	3.024	-44.547	0.000
z	0.000	0.000	-40.667

Traceless
	x	y	z
x	7.480	3.024	0.000
y	3.024	-6.649	0.000
z	0.000	0.000	-0.830

Polar
3z²-r²	-1.661
x²-y²	9.419
xy	3.024
xz	0.000
yz	0.000

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

	x	y	z
x	9.745	-0.779	0.000
y	-0.779	9.174	0.000
z	0.000	0.000	9.120

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

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