CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-272.625073
Energy at 298.15K	-272.638187
Nuclear repulsion energy	255.085312

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3724	3686	11.99
2	A'	3049	3018	40.79
3	A'	3046	3014	63.74
4	A'	2971	2941	5.95
5	A'	2967	2936	47.23
6	A'	2945	2915	12.03
7	A'	2893	2863	50.91
8	A'	1475	1460	1.23
9	A'	1460	1445	4.76
10	A'	1457	1442	8.71
11	A'	1434	1419	2.31
12	A'	1410	1396	4.08
13	A'	1369	1355	2.75
14	A'	1323	1310	1.39
15	A'	1289	1276	31.28
16	A'	1213	1201	15.76
17	A'	1169	1157	4.33
18	A'	1095	1084	0.42
19	A'	1038	1028	91.53
20	A'	974	964	4.52
21	A'	935	926	11.20
22	A'	788	780	4.39
23	A'	539	533	1.05
24	A'	389	385	5.68
25	A'	314	310	4.27
26	A'	237	234	0.23
27	A'	201	199	1.62
28	A"	3048	3016	16.37
29	A"	3041	3010	2.92
30	A"	3011	2980	36.13
31	A"	2967	2937	35.30
32	A"	2920	2890	45.84
33	A"	1446	1431	0.55
34	A"	1433	1419	0.50
35	A"	1348	1334	6.70
36	A"	1320	1307	1.70
37	A"	1273	1260	0.26
38	A"	1202	1190	0.00
39	A"	1143	1131	3.90
40	A"	977	967	0.27
41	A"	935	925	0.00
42	A"	896	887	0.86
43	A"	768	760	0.06
44	A"	351	348	0.00
45	A"	271	268	93.37
46	A"	222	219	1.77
47	A"	99	98	0.08
48	A"	60	59	7.38

Unscaled Zero Point Vibrational Energy (zpe) 35215.8 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 34853.1 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 PBEPBE/6-31G(2df,p)

A	B	C
0.19895	0.06161	0.05521

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.211	-0.457	2.181
H2	1.211	-0.457	-2.181
H3	0.326	-1.735	-1.311
H4	0.326	-1.735	1.311
H5	2.101	-1.725	-1.299
H6	2.101	-1.725	1.299
H7	0.186	1.500	0.884
H8	0.186	1.500	-0.884
H9	-1.512	-0.342	-0.893
H10	-1.512	-0.342	0.893
C11	1.210	-1.076	-1.268
C12	1.210	-1.076	1.268
C13	0.080	0.846	0.000
C14	-1.346	0.297	0.000
H15	-3.133	1.073	0.000
O16	-2.227	1.420	0.000
H17	2.155	0.369	0.000
C18	1.210	-0.206	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		4.3620	3.8224	1.7813	3.8090	1.7820	2.5620	3.7787	4.1085	3.0144	3.5041	1.1028	2.7813	3.4448	5.0960	4.4839	2.5162	2.1954
H2	4.3620		1.7813	3.8224	1.7820	3.8090	3.7787	2.5620	3.0144	4.1085	1.1028	3.5041	2.7813	3.4448	5.0960	4.4839	2.5162	2.1954
H3	3.8224	1.7813		2.6222	1.7749	3.1564	3.9121	3.2660	2.3434	3.1900	1.1034	2.8049	2.9053	2.9400	4.6437	4.2653	3.0811	2.1994
H4	1.7813	3.8224	2.6222		3.1564	1.7749	3.2660	3.9121	3.1900	2.3434	2.8049	1.1034	2.9053	2.9400	4.6437	4.2653	3.0811	2.1994
H5	3.8090	1.7820	1.7749	3.1564		2.5981	4.3397	3.7734	3.8893	4.4461	1.1026	2.7937	3.5187	4.2019	6.0748	5.5055	2.4647	2.1881
H6	1.7820	3.8090	3.1564	1.7749	2.5981		3.7734	4.3397	4.4461	3.8893	2.7937	1.1026	3.5187	4.2019	6.0748	5.5055	2.4647	2.1881
H7	2.5620	3.7787	3.9121	3.2660	4.3397	3.7734		1.7687	3.0717	2.5051	3.5095	2.7984	1.1051	2.1392	3.4611	2.5713	2.4373	2.1775
H8	3.7787	2.5620	3.2660	3.9121	3.7734	4.3397	1.7687		2.5051	3.0717	2.7984	3.5095	1.1051	2.1392	3.4611	2.5713	2.4373	2.1775
H9	4.1085	3.0144	2.3434	3.1900	3.8893	4.4461	3.0717	2.5051		1.7864	2.8436	3.5520	2.1776	1.1108	2.3296	2.1014	3.8409	2.8676
H10	3.0144	4.1085	3.1900	2.3434	4.4461	3.8893	2.5051	3.0717	1.7864		3.5520	2.8436	2.1776	1.1108	2.3296	2.1014	3.8409	2.8676
C11	3.5041	1.1028	1.1034	2.8049	1.1026	2.7937	3.5095	2.7984	2.8436	3.5520		2.5361	2.5649	3.1663	5.0083	4.4331	2.1425	1.5377
C12	1.1028	3.5041	2.8049	1.1034	2.7937	1.1026	2.7984	3.5095	3.5520	2.8436	2.5361		2.5649	3.1663	5.0083	4.4331	2.1425	1.5377
C13	2.7813	2.7813	2.9053	2.9053	3.5187	3.5187	1.1051	1.1051	2.1776	2.1776	2.5649	2.5649		1.5278	3.2206	2.3773	2.1299	1.5440
C14	3.4448	3.4448	2.9400	2.9400	4.2019	4.2019	2.1392	2.1392	1.1108	1.1108	3.1663	3.1663	1.5278		1.9478	1.4276	3.5024	2.6049
H15	5.0960	5.0960	4.6437	4.6437	6.0748	6.0748	3.4611	3.4611	2.3296	2.3296	5.0083	5.0083	3.2206	1.9478		0.9702	5.3350	4.5270
O16	4.4839	4.4839	4.2653	4.2653	5.5055	5.5055	2.5713	2.5713	2.1014	2.1014	4.4331	4.4331	2.3773	1.4276	0.9702		4.5070	3.8024
H17	2.5162	2.5162	3.0811	3.0811	2.4647	2.4647	2.4373	2.4373	3.8409	3.8409	2.1425	2.1425	2.1299	3.5024	5.3350	4.5070		1.1070
C18	2.1954	2.1954	2.1994	2.1994	2.1881	2.1881	2.1775	2.1775	2.8676	2.8676	1.5377	1.5377	1.5440	2.6049	4.5270	3.8024	1.1070

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	107.690	H1	C12	H6	107.802
H1	C12	C18	111.432	H2	C11	H3	107.690
H2	C11	H5	107.802	H2	C11	C18	111.432
H3	C11	H5	107.140	H3	C11	C18	111.715
H4	C12	H6	107.140	H4	C12	C18	111.715
H5	C11	C18	110.858	H6	C12	C18	110.858
H7	C13	H8	106.310	H7	C13	C14	107.599
H7	C13	C18	109.449	H8	C13	C14	107.599
H8	C13	C18	109.449	H9	C14	H10	107.058
H9	C14	C13	110.237	H9	C14	O16	111.143
H10	C14	C13	110.237	H10	C14	O16	111.143
C11	C18	C12	111.108	C11	C18	C13	112.671
C11	C18	H17	107.092	C12	C18	C13	112.671
C12	C18	H17	107.092	C13	C14	O16	107.055
C13	C18	H17	105.737	C14	C13	C18	115.991
C14	O16	H15	107.102

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	H	0.122
2	H	0.122
3	H	0.124
4	H	0.124
5	H	0.121
6	H	0.121
7	H	0.111
8	H	0.111
9	H	0.093
10	H	0.093
11	C	-0.412
12	C	-0.412
13	C	-0.196
14	C	-0.107
15	H	0.282
16	O	-0.395
17	H	0.088
18	C	0.011

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

	x	y	z	Total
	-0.347	-1.186	0.000	1.236
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.506	2.277	0.000
y	2.277	-42.835	0.000
z	0.000	0.000	-39.913

Traceless
	x	y	z
x	6.868	2.277	0.000
y	2.277	-5.626	0.000
z	0.000	0.000	-1.242

Polar
3z²-r²	-2.485
x²-y²	8.330
xy	2.277
xz	0.000
yz	0.000

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

	x	y	z
x	9.854	-0.851	0.000
y	-0.851	8.858	0.000
z	0.000	0.000	8.792

<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: PBEPBE/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, 3-methyl-)

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

States and conformations

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