CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-272.597320
Energy at 298.15K	-272.610561
Nuclear repulsion energy	254.773996

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3638	3578	5.70
2	A'	3052	3002	49.92
3	A'	3050	2999	70.07
4	A'	2978	2929	2.02
5	A'	2974	2925	53.82
6	A'	2950	2901	14.62
7	A'	2904	2856	55.08
8	A'	1509	1485	1.97
9	A'	1492	1468	7.03
10	A'	1490	1466	10.00
11	A'	1468	1444	2.63
12	A'	1431	1408	3.82
13	A'	1399	1375	3.75
14	A'	1343	1321	1.49
15	A'	1312	1291	32.75
16	A'	1227	1207	22.20
17	A'	1183	1163	4.67
18	A'	1106	1088	0.08
19	A'	1047	1030	94.06
20	A'	983	967	4.08
21	A'	942	926	12.74
22	A'	791	777	4.79
23	A'	544	535	1.11
24	A'	394	388	6.36
25	A'	318	312	5.16
26	A'	250	246	0.16
27	A'	207	204	1.92
28	A"	3050	3000	19.15
29	A"	3045	2995	3.24
30	A"	3018	2968	39.90
31	A"	2974	2925	38.86
32	A"	2928	2880	54.34
33	A"	1479	1454	0.95
34	A"	1468	1444	0.61
35	A"	1378	1355	7.84
36	A"	1339	1317	1.72
37	A"	1291	1269	0.39
38	A"	1218	1198	0.01
39	A"	1155	1136	4.06
40	A"	989	973	0.35
41	A"	947	932	0.00
42	A"	908	893	1.20
43	A"	780	767	0.04
44	A"	359	353	0.05
45	A"	292	287	111.67
46	A"	239	235	1.34
47	A"	107	105	0.04
48	A"	71	70	8.52

Unscaled Zero Point Vibrational Energy (zpe) 35508.3 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 34922.4 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 PBEPBEultrafine/6-31G*

A	B	C
0.19873	0.06145	0.05507

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.215	-0.458	2.183
H2	1.215	-0.458	-2.183
H3	0.324	-1.735	-1.313
H4	0.324	-1.735	1.313
H5	2.102	-1.730	-1.299
H6	2.102	-1.730	1.299
H7	0.186	1.500	0.886
H8	0.186	1.500	-0.886
H9	-1.515	-0.341	-0.894
H10	-1.515	-0.341	0.894
C11	1.211	-1.078	-1.269
C12	1.211	-1.078	1.269
C13	0.079	0.846	0.000
C14	-1.348	0.298	0.000
H15	-3.140	1.074	0.000
O16	-2.228	1.426	0.000
H17	2.158	0.368	0.000
C18	1.211	-0.208	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		4.3656	3.8272	1.7839	3.8109	1.7847	2.5640	3.7828	4.1151	3.0207	3.5067	1.1046	2.7847	3.4502	5.1071	4.4912	2.5173	2.1971
H2	4.3656		1.7839	3.8272	1.7847	3.8109	3.7828	2.5640	3.0207	4.1151	1.1046	3.5067	2.7847	3.4502	5.1071	4.4912	2.5173	2.1971
H3	3.8272	1.7839		2.6263	1.7783	3.1596	3.9143	3.2662	2.3450	3.1933	1.1050	2.8080	2.9062	2.9417	4.6492	4.2698	3.0847	2.2014
H4	1.7839	3.8272	2.6263		3.1596	1.7783	3.2662	3.9143	3.1933	2.3450	2.8080	1.1050	2.9062	2.9417	4.6492	4.2698	3.0847	2.2014
H5	3.8109	1.7847	1.7783	3.1596		2.5970	4.3442	3.7776	3.8950	4.4516	1.1043	2.7944	3.5228	4.2069	6.0850	5.5131	2.4681	2.1905
H6	1.7847	3.8109	3.1596	1.7783	2.5970		3.7776	4.3442	4.4516	3.8950	2.7944	1.1043	3.5228	4.2069	6.0850	5.5131	2.4681	2.1905
H7	2.5640	3.7828	3.9143	3.2662	4.3442	3.7776		1.7719	3.0742	2.5061	3.5125	2.8004	1.1065	2.1404	3.4691	2.5731	2.4398	2.1792
H8	3.7828	2.5640	3.2662	3.9143	3.7776	4.3442	1.7719		2.5061	3.0742	2.8004	3.5125	1.1065	2.1404	3.4691	2.5731	2.4398	2.1792
H9	4.1151	3.0207	2.3450	3.1933	3.8950	4.4516	3.0742	2.5061		1.7888	2.8480	3.5566	2.1789	1.1119	2.3333	2.1049	3.8458	2.8713
H10	3.0207	4.1151	3.1933	2.3450	4.4516	3.8950	2.5061	3.0742	1.7888		3.5566	2.8480	2.1789	1.1119	2.3333	2.1049	3.8458	2.8713
C11	3.5067	1.1046	1.1050	2.8080	1.1043	2.7944	3.5125	2.8004	2.8480	3.5566		2.5373	2.5672	3.1701	5.0173	4.4392	2.1446	1.5387
C12	1.1046	3.5067	2.8080	1.1050	2.7944	1.1043	2.8004	3.5125	3.5566	2.8480	2.5373		2.5672	3.1701	5.0173	4.4392	2.1446	1.5387
C13	2.7847	2.7847	2.9062	2.9062	3.5228	3.5228	1.1065	1.1065	2.1789	2.1789	2.5672	2.5672		1.5281	3.2278	2.3794	2.1329	1.5456
C14	3.4502	3.4502	2.9417	2.9417	4.2069	4.2069	2.1404	2.1404	1.1119	1.1119	3.1701	3.1701	1.5281		1.9533	1.4307	3.5063	2.6078
H15	5.1071	5.1071	4.6492	4.6492	6.0850	6.0850	3.4691	3.4691	2.3333	2.3333	5.0173	5.0173	3.2278	1.9533		0.9779	5.3453	4.5358
O16	4.4912	4.4912	4.2698	4.2698	5.5131	5.5131	2.5731	2.5731	2.1049	2.1049	4.4392	4.4392	2.3794	1.4307	0.9779		4.5120	3.8071
H17	2.5173	2.5173	3.0847	3.0847	2.4681	2.4681	2.4398	2.4398	3.8458	3.8458	2.1446	2.1446	2.1329	3.5063	5.3453	4.5120		1.1086
C18	2.1971	2.1971	2.2014	2.2014	2.1905	2.1905	2.1792	2.1792	2.8713	2.8713	1.5387	1.5387	1.5456	2.6078	4.5358	3.8071	1.1086

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	107.678	H1	C12	H6	107.798
H1	C12	C18	111.388	H2	C11	H3	107.678
H2	C11	H5	107.798	H2	C11	C18	111.388
H3	C11	H5	107.201	H3	C11	C18	111.703
H4	C12	H6	107.201	H4	C12	C18	111.703
H5	C11	C18	110.872	H6	C12	C18	110.872
H7	C13	H8	106.386	H7	C13	C14	107.584
H7	C13	C18	109.386	H8	C13	C14	107.584
H8	C13	C18	109.386	H9	C14	H10	107.100
H9	C14	C13	110.244	H9	C14	O16	111.136
H10	C14	C13	110.244	H10	C14	O16	111.136
C11	C18	C12	111.069	C11	C18	C13	112.679
C11	C18	H17	107.090	C12	C18	C13	112.679
C12	C18	H17	107.090	C13	C14	O16	107.013
C13	C18	H17	105.768	C14	C13	C18	116.075
C14	O16	H15	106.878

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.156
2	H	0.156
3	H	0.153
4	H	0.153
5	H	0.154
6	H	0.154
7	H	0.155
8	H	0.155
9	H	0.130
10	H	0.130
11	C	-0.483
12	C	-0.483
13	C	-0.288
14	C	-0.085
15	H	0.384
16	O	-0.586
17	H	0.143
18	C	-0.099

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

	x	y	z	Total
	-0.401	-1.330	0.000	1.389
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.193	2.444	0.000
y	2.444	-43.252	0.000
z	0.000	0.000	-40.020

Traceless
	x	y	z
x	7.443	2.444	0.000
y	2.444	-6.146	0.000
z	0.000	0.000	-1.298

Polar
3z²-r²	-2.595
x²-y²	9.059
xy	2.444
xz	0.000
yz	0.000

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

	x	y	z
x	9.487	-0.776	0.000
y	-0.776	8.523	0.000
z	0.000	0.000	8.389

<r²> (average value of r²) Å²

<r²>	225.250
(<r²>)^1/2	15.008

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

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/6-31G*

States and conformations

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