CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-272.696537
Energy at 298.15K	-272.709875
HF Energy	-272.696537
Nuclear repulsion energy	256.609146

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 HSEh1PBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3895	3719	32.04
2	A'	3133	2992	48.07
3	A'	3130	2989	74.20
4	A'	3059	2921	29.58
5	A'	3052	2914	36.00
6	A'	3039	2902	12.48
7	A'	3014	2878	45.87
8	A'	1528	1459	1.43
9	A'	1511	1443	11.55
10	A'	1510	1442	15.00
11	A'	1490	1423	2.26
12	A'	1456	1390	3.25
13	A'	1424	1360	6.84
14	A'	1371	1309	1.24
15	A'	1342	1282	25.62
16	A'	1244	1187	27.26
17	A'	1211	1156	5.41
18	A'	1128	1077	0.76
19	A'	1087	1038	111.46
20	A'	1010	965	4.63
21	A'	969	925	10.52
22	A'	814	777	5.19
23	A'	561	535	1.49
24	A'	406	388	7.07
25	A'	328	313	5.61
26	A'	249	238	0.11
27	A'	208	199	2.46
28	A"	3132	2990	19.65
29	A"	3125	2984	2.74
30	A"	3106	2966	42.75
31	A"	3053	2915	66.85
32	A"	3046	2908	5.73
33	A"	1498	1430	1.51
34	A"	1486	1419	0.60
35	A"	1407	1344	13.50
36	A"	1368	1307	0.20
37	A"	1322	1262	0.24
38	A"	1251	1194	0.01
39	A"	1182	1129	4.12
40	A"	1013	967	0.29
41	A"	968	924	0.00
42	A"	929	887	0.77
43	A"	793	757	0.06
44	A"	368	352	0.00
45	A"	279	266	127.07
46	A"	231	221	1.71
47	A"	101	97	0.00
48	A"	60	58	11.89

Unscaled Zero Point Vibrational Energy (zpe) 36443.9 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 34796.6 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 HSEh1PBE/6-31+G**

A	B	C
0.20135	0.06232	0.05586

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.283	-0.452	2.159
H2	1.283	-0.452	-2.159
H3	0.332	-1.663	-1.302
H4	0.332	-1.663	1.302
H5	2.095	-1.730	-1.230
H6	2.095	-1.730	1.230
H7	0.160	1.484	0.897
H8	0.160	1.484	-0.897
H9	-1.497	-0.339	-0.886
H10	-1.497	-0.339	0.886
C11	1.230	-1.045	-1.257
C12	1.230	-1.045	1.257
C13	0.066	0.856	0.000
C14	-1.346	0.273	0.000
H15	-3.163	0.963	0.000
O16	-2.277	1.351	0.000
H17	2.160	0.407	0.000
C18	1.230	-0.169	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		4.3172	3.7871	1.7615	3.7114	1.7766	2.5691	3.7870	4.1237	3.0590	3.4667	1.0807	2.8021	3.4776	5.1402	4.5364	2.4833	2.1777
H2	4.3172		1.7615	3.7871	1.7766	3.7114	3.7870	2.5691	3.0590	4.1237	1.0807	3.4667	2.8021	3.4776	5.1402	4.5364	2.4833	2.1777
H3	3.7871	1.7615		2.6034	1.7655	3.0855	3.8423	3.1773	2.2954	3.1433	1.0909	2.7808	2.8479	2.8733	4.5610	4.1933	3.0525	2.1753
H4	1.7615	3.7871	2.6034		3.0855	1.7655	3.1773	3.8423	3.1433	2.2954	2.7808	1.0909	2.8479	2.8733	4.5610	4.1933	3.0525	2.1753
H5	3.7114	1.7766	1.7655	3.0855		2.4595	4.3122	3.7663	3.8669	4.3943	1.1034	2.7201	3.5099	4.1670	6.0339	5.4880	2.4667	2.1673
H6	1.7766	3.7114	3.0855	1.7655	2.4595		3.7663	4.3122	4.3943	3.8669	2.7201	1.1034	3.5099	4.1670	6.0339	5.4880	2.4667	2.1673
H7	2.5691	3.7870	3.8423	3.1773	4.3122	3.7663		1.7931	3.0410	2.4639	3.4897	2.7697	1.0985	2.1308	3.4811	2.6001	2.4414	2.1636
H8	3.7870	2.5691	3.1773	3.8423	3.7663	4.3122	1.7931		2.4639	3.0410	2.7697	3.4897	1.0985	2.1308	3.4811	2.6001	2.4414	2.1636
H9	4.1237	3.0590	2.2954	3.1433	3.8669	4.3943	3.0410	2.4639		1.7714	2.8412	3.5390	2.1578	1.0871	2.2926	2.0618	3.8354	2.8724
H10	3.0590	4.1237	3.1433	2.2954	4.3943	3.8669	2.4639	3.0410	1.7714		3.5390	2.8412	2.1578	1.0871	2.2926	2.0618	3.8354	2.8724
C11	3.4667	1.0807	1.0909	2.7808	1.1034	2.7201	3.4897	2.7697	2.8412	3.5390		2.5133	2.5594	3.1549	4.9910	4.4295	2.1335	1.5319
C12	1.0807	3.4667	2.7808	1.0909	2.7201	1.1034	2.7697	3.4897	3.5390	2.8412	2.5133		2.5594	3.1549	4.9910	4.4295	2.1335	1.5319
C13	2.8021	2.8021	2.8479	2.8479	3.5099	3.5099	1.0985	1.0985	2.1578	2.1578	2.5594	2.5594		1.5277	3.2304	2.3942	2.1413	1.5516
C14	3.4776	3.4776	2.8733	2.8733	4.1670	4.1670	2.1308	2.1308	1.0871	1.0871	3.1549	3.1549	1.5277		1.9434	1.4246	3.5081	2.6140
H15	5.1402	5.1402	4.5610	4.5610	6.0339	6.0339	3.4811	3.4811	2.2926	2.2926	4.9910	4.9910	3.2304	1.9434		0.9674	5.3512	4.5366
O16	4.5364	4.5364	4.1933	4.1933	5.4880	5.4880	2.6001	2.6001	2.0618	2.0618	4.4295	4.4295	2.3942	1.4246	0.9674		4.5356	3.8224
H17	2.4833	2.4833	3.0525	3.0525	2.4667	2.4667	2.4414	2.4414	3.8354	3.8354	2.1335	2.1335	2.1413	3.5081	5.3512	4.5356		1.0933
C18	2.1777	2.1777	2.1753	2.1753	2.1673	2.1673	2.1636	2.1636	2.8724	2.8724	1.5319	1.5319	1.5516	2.6140	4.5366	3.8224	1.0933

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	108.417	H1	C12	H6	108.856
H1	C12	C18	111.762	H2	C11	H3	108.417
H2	C11	H5	108.856	H2	C11	C18	111.762
H3	C11	H5	107.138	H3	C11	C18	110.956
H4	C12	H6	107.138	H4	C12	C18	110.956
H5	C11	C18	109.577	H6	C12	C18	109.577
H7	C13	H8	109.401	H7	C13	C14	107.323
H7	C13	C18	108.244	H8	C13	C14	107.323
H8	C13	C18	108.244	H9	C14	H10	109.119
H9	C14	C13	110.075	H9	C14	O16	109.614
H10	C14	C13	110.075	H10	C14	O16	109.614
C11	C18	C12	110.232	C11	C18	C13	112.204
C11	C18	H17	107.543	C12	C18	C13	112.204
C12	C18	H17	107.543	C13	C14	O16	108.330
C13	C18	H17	106.837	C14	C13	C18	116.179
C14	O16	H15	107.124

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	H	0.164
2	H	0.164
3	H	0.157
4	H	0.157
5	H	0.163
6	H	0.163
7	H	0.173
8	H	0.173
9	H	0.138
10	H	0.138
11	C	-0.598
12	C	-0.598
13	C	-0.351
14	C	-0.137
15	H	0.351
16	O	-0.531
17	H	0.160
18	C	0.115

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

	x	y	z	Total
	-0.252	-1.584	0.000	1.604
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.967	3.173	0.000
y	3.173	-44.749	0.000
z	0.000	0.000	-40.798

Traceless
	x	y	z
x	7.807	3.173	0.000
y	3.173	-6.867	0.000
z	0.000	0.000	-0.940

Polar
3z²-r²	-1.880
x²-y²	9.782
xy	3.173
xz	0.000
yz	0.000

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

	x	y	z
x	9.942	-0.796	0.000
y	-0.796	9.370	0.000
z	0.000	0.000	9.276

<r²> (average value of r²) Å²

<r²>	223.127
(<r²>)^1/2	14.937

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

using model chemistry: HSEh1PBE/6-31+G**

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: HSEh1PBE/6-31+G**

States and conformations

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