CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-272.681473
Energy at 298.15K	-272.694652
Nuclear repulsion energy	255.091330

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3733	3699	15.60
2	A'	3035	3007	51.00
3	A'	3032	3004	76.92
4	A'	2964	2937	0.59
5	A'	2962	2935	59.00
6	A'	2941	2914	10.94
7	A'	2897	2871	51.27
8	A'	1473	1460	0.40
9	A'	1461	1447	7.97
10	A'	1458	1445	13.29
11	A'	1437	1424	2.72
12	A'	1410	1397	1.71
13	A'	1370	1357	5.10
14	A'	1326	1314	0.29
15	A'	1292	1280	33.26
16	A'	1215	1203	17.96
17	A'	1166	1155	4.96
18	A'	1094	1084	0.86
19	A'	1027	1018	93.00
20	A'	972	963	6.06
21	A'	935	926	12.72
22	A'	785	778	5.24
23	A'	541	536	1.23
24	A'	392	388	6.52
25	A'	316	313	4.91
26	A'	236	233	0.16
27	A'	201	199	1.84
28	A"	3033	3006	19.61
29	A"	3027	2999	3.88
30	A"	3002	2975	42.57
31	A"	2960	2933	41.66
32	A"	2926	2899	39.63
33	A"	1447	1433	1.23
34	A"	1435	1422	0.62
35	A"	1350	1338	10.90
36	A"	1320	1308	1.02
37	A"	1277	1266	0.16
38	A"	1207	1196	0.10
39	A"	1140	1129	4.36
40	A"	976	967	0.35
41	A"	935	926	0.00
42	A"	898	890	0.82
43	A"	776	769	0.08
44	A"	355	352	0.11
45	A"	285	282	104.53
46	A"	221	219	1.09
47	A"	100	99	0.04
48	A"	68	68	8.55

Unscaled Zero Point Vibrational Energy (zpe) 35201.7 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 34881.4 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 PBEPBE/6-311G**

A	B	C
0.19919	0.06158	0.05517

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

Geometric Data calculated at PBEPBE/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.209	-0.458	2.179
H2	1.209	-0.458	-2.179
H3	0.326	-1.737	-1.311
H4	0.326	-1.737	1.311
H5	2.100	-1.725	-1.301
H6	2.100	-1.725	1.301
H7	0.185	1.497	0.884
H8	0.185	1.497	-0.884
H9	-1.513	-0.335	-0.895
H10	-1.513	-0.335	0.895
C11	1.209	-1.078	-1.268
C12	1.209	-1.078	1.268
C13	0.079	0.844	0.000
C14	-1.344	0.297	0.000
H15	-3.132	1.081	0.000
O16	-2.226	1.427	0.000
H17	2.154	0.366	0.000
C18	1.209	-0.209	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		4.3583	3.8202	1.7802	3.8086	1.7801	2.5589	3.7754	4.1080	3.0122	3.5025	1.1018	2.7788	3.4406	5.0958	4.4842	2.5138	2.1934
H2	4.3583		1.7802	3.8202	1.7801	3.8086	3.7754	2.5589	3.0122	4.1080	1.1018	3.5025	2.7788	3.4406	5.0958	4.4842	2.5138	2.1934
H3	3.8202	1.7802		2.6215	1.7739	3.1568	3.9106	3.2646	2.3496	3.1958	1.1023	2.8042	2.9053	2.9400	4.6497	4.2715	3.0788	2.1982
H4	1.7802	3.8202	2.6215		3.1568	1.7739	3.2646	3.9106	3.1958	2.3496	2.8042	1.1023	2.9053	2.9400	4.6497	4.2715	3.0788	2.1982
H5	3.8086	1.7801	1.7739	3.1568		2.6012	4.3378	3.7706	3.8921	4.4502	1.1016	2.7948	3.5176	4.1998	6.0778	5.5085	2.4625	2.1871
H6	1.7801	3.8086	3.1568	1.7739	2.6012		3.7706	4.3378	4.4502	3.8921	2.7948	1.1016	3.5176	4.1998	6.0778	5.5085	2.4625	2.1871
H7	2.5589	3.7754	3.9106	3.2646	4.3378	3.7706		1.7682	3.0663	2.4974	3.5083	2.7971	1.1039	2.1351	3.4582	2.5693	2.4364	2.1767
H8	3.7754	2.5589	3.2646	3.9106	3.7706	4.3378	1.7682		2.4974	3.0663	2.7971	3.5083	1.1039	2.1351	3.4582	2.5693	2.4364	2.1767
H9	4.1080	3.0122	2.3496	3.1958	3.8921	4.4502	3.0663	2.4974		1.7901	2.8457	3.5550	2.1738	1.1084	2.3299	2.1013	3.8386	2.8677
H10	3.0122	4.1080	3.1958	2.3496	4.4502	3.8921	2.4974	3.0663	1.7901		3.5550	2.8457	2.1738	1.1084	2.3299	2.1013	3.8386	2.8677
C11	3.5025	1.1018	1.1023	2.8042	1.1016	2.7948	3.5083	2.7971	2.8457	3.5550		2.5362	2.5648	3.1645	5.0114	4.4367	2.1413	1.5374
C12	1.1018	3.5025	2.8042	1.1023	2.7948	1.1016	2.7971	3.5083	3.5550	2.8457	2.5362		2.5648	3.1645	5.0114	4.4367	2.1413	1.5374
C13	2.7788	2.7788	2.9053	2.9053	3.5176	3.5176	1.1039	1.1039	2.1738	2.1738	2.5648	2.5648		1.5247	3.2203	2.3782	2.1289	1.5442
C14	3.4406	3.4406	2.9400	2.9400	4.1998	4.1998	2.1351	2.1351	1.1084	1.1084	3.1645	3.1645	1.5247		1.9528	1.4341	3.4983	2.6023
H15	5.0958	5.0958	4.6497	4.6497	6.0778	6.0778	3.4582	3.4582	2.3299	2.3299	5.0114	5.0114	3.2203	1.9528		0.9699	5.3342	4.5286
O16	4.4842	4.4842	4.2715	4.2715	5.5085	5.5085	2.5693	2.5693	2.1013	2.1013	4.4367	4.4367	2.3782	1.4341	0.9699		4.5069	3.8049
H17	2.5138	2.5138	3.0788	3.0788	2.4625	2.4625	2.4364	2.4364	3.8386	3.8386	2.1413	2.1413	2.1289	3.4983	5.3342	4.5069		1.1058
C18	2.1934	2.1934	2.1982	2.1982	2.1871	2.1871	2.1767	2.1767	2.8677	2.8677	1.5374	1.5374	1.5442	2.6023	4.5286	3.8049	1.1058

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	107.736	H1	C12	H6	107.784
H1	C12	C18	111.350	H2	C11	H3	107.736
H2	C11	H5	107.784	H2	C11	C18	111.350
H3	C11	H5	107.197	H3	C11	C18	111.708
H4	C12	H6	107.197	H4	C12	C18	111.708
H5	C11	C18	110.867	H6	C12	C18	110.867
H7	C13	H8	106.425	H7	C13	C14	107.555
H7	C13	C18	109.447	H8	C13	C14	107.555
H8	C13	C18	109.447	H9	C14	H10	107.704
H9	C14	C13	110.287	H9	C14	O16	110.820
H10	C14	C13	110.287	H10	C14	O16	110.820
C11	C18	C12	111.148	C11	C18	C13	112.672
C11	C18	H17	107.080	C12	C18	C13	112.672
C12	C18	H17	107.080	C13	C14	O16	106.945
C13	C18	H17	105.714	C14	C13	C18	115.980
C14	O16	H15	107.056

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)

Number	Element	Mulliken
1	H	0.120
2	H	0.120
3	H	0.112
4	H	0.112
5	H	0.119
6	H	0.119
7	H	0.129
8	H	0.129
9	H	0.104
10	H	0.104
11	C	-0.308
12	C	-0.308
13	C	-0.252
14	C	-0.042
15	H	0.230
16	O	-0.374
17	H	0.134
18	C	-0.248

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

	x	y	z	Total
	-0.409	-1.329	0.000	1.391
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.994	2.482	0.000
y	2.482	-44.145	0.000
z	0.000	0.000	-40.755

Traceless
	x	y	z
x	7.455	2.482	0.000
y	2.482	-6.271	0.000
z	0.000	0.000	-1.185

Polar
3z²-r²	-2.370
x²-y²	9.151
xy	2.482
xz	0.000
yz	0.000

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

	x	y	z
x	10.296	-0.816	0.000
y	-0.816	9.420	0.000
z	0.000	0.000	9.300

<r²> (average value of r²) Å²

<r²>	225.336
(<r²>)^1/2	15.011

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

using model chemistry: PBEPBE/6-311G**

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/6-311G**

States and conformations

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