CCCBDB calculation results Page

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

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-271.065991
Energy at 298.15K	-271.079824
Nuclear repulsion energy	256.204341

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4028	3637	23.99
2	A'	3254	2938	110.36
3	A'	3252	2936	76.99
4	A'	3204	2893	27.18
5	A'	3194	2884	55.69
6	A'	3183	2874	5.79
7	A'	3165	2858	21.05
8	A'	1694	1530	1.87
9	A'	1669	1507	13.18
10	A'	1665	1503	9.29
11	A'	1652	1491	3.49
12	A'	1595	1440	3.91
13	A'	1587	1433	5.67
14	A'	1532	1383	1.62
15	A'	1472	1329	16.57
16	A'	1336	1207	47.24
17	A'	1330	1201	2.44
18	A'	1238	1118	22.41
19	A'	1130	1021	83.72
20	A'	1075	970	24.08
21	A'	1032	932	12.91
22	A'	846	764	7.02
23	A'	609	550	1.69
24	A'	440	398	7.84
25	A'	352	318	9.34
26	A'	267	241	0.05
27	A'	230	208	3.32
28	A"	3254	2938	106.25
29	A"	3249	2934	3.47
30	A"	3243	2928	8.70
31	A"	3221	2908	23.47
32	A"	3179	2870	34.16
33	A"	1657	1496	1.98
34	A"	1646	1486	0.65
35	A"	1568	1416	9.38
36	A"	1514	1367	2.20
37	A"	1457	1315	0.15
38	A"	1367	1235	0.06
39	A"	1291	1166	9.10
40	A"	1101	994	0.05
41	A"	1062	959	0.08
42	A"	1030	930	0.88
43	A"	878	793	0.00
44	A"	401	362	0.25
45	A"	302	272	193.01
46	A"	253	228	2.34
47	A"	114	103	0.00
48	A"	75	68	16.07

Unscaled Zero Point Vibrational Energy (zpe) 38945.5 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 35163.9 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/6-31G

A	B	C
0.20128	0.06176	0.05531

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

Geometric Data calculated at HF/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.238	-0.359	2.162
H2	1.238	-0.359	-2.162
H3	0.503	-1.700	-1.302
H4	0.503	-1.700	1.302
H5	2.241	-1.508	-1.298
H6	2.241	-1.508	1.298
H7	0.045	1.490	0.870
H8	0.045	1.490	-0.870
H9	-1.490	-0.456	-0.878
H10	-1.490	-0.456	0.878
C11	1.302	-0.966	-1.266
C12	1.302	-0.966	1.266
C13	0.000	0.843	0.000
C14	-1.361	0.166	0.000
H15	-3.236	0.905	0.000
O16	-2.339	1.219	0.000
H17	2.094	0.549	0.000
C18	1.221	-0.099	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		4.3247	3.7871	1.7547	3.7821	1.7532	2.5517	3.7460	4.0862	3.0167	3.4821	1.0849	2.7661	3.4209	5.1273	4.4677	2.4966	2.1779
H2	4.3247		1.7547	3.7871	1.7532	3.7821	3.7460	2.5517	3.0167	4.0862	1.0849	3.4821	2.7661	3.4209	5.1273	4.4677	2.4966	2.1779
H3	3.7871	1.7547		2.6044	1.7482	3.1336	3.8865	3.2520	2.3878	3.2057	1.0851	2.7876	2.9009	2.9415	4.7398	4.2777	3.0473	2.1848
H4	1.7547	3.7871	2.6044		3.1336	1.7482	3.2520	3.8865	3.2057	2.3878	2.7876	1.0851	2.9009	2.9415	4.7398	4.2777	3.0473	2.1848
H5	3.7821	1.7532	1.7482	3.1336		2.5969	4.3023	3.7409	3.8993	4.4460	1.0849	2.7841	3.4977	4.1784	6.1243	5.4865	2.4373	2.1707
H6	1.7532	3.7821	3.1336	1.7482	2.5969		3.7409	4.3023	4.4460	3.8993	2.7841	1.0849	3.4977	4.1784	6.1243	5.4865	2.4373	2.1707
H7	2.5517	3.7460	3.8865	3.2520	4.3023	3.7409		1.7391	3.0333	2.4791	3.4888	2.7873	1.0851	2.1180	3.4449	2.5525	2.4162	2.1595
H8	3.7460	2.5517	3.2520	3.8865	3.7409	4.3023	1.7391		2.4791	3.0333	2.7873	3.4888	1.0851	2.1180	3.4449	2.5525	2.4162	2.1595
H9	4.0862	3.0167	2.3878	3.2057	3.8993	4.4460	3.0333	2.4791		1.7566	2.8644	3.5569	2.1631	1.0840	2.3816	2.0733	3.8247	2.8718
H10	3.0167	4.0862	3.2057	2.3878	4.4460	3.8993	2.4791	3.0333	1.7566		3.5569	2.8644	2.1631	1.0840	2.3816	2.0733	3.8247	2.8718
C11	3.4821	1.0849	1.0851	2.7876	1.0849	2.7841	3.4888	2.7873	2.8644	3.5569		2.5316	2.5629	3.1577	5.0691	4.4310	2.1276	1.5364
C12	1.0849	3.4821	2.7876	1.0851	2.7841	1.0849	2.7873	3.4888	3.5569	2.8644	2.5316		2.5629	3.1577	5.0691	4.4310	2.1276	1.5364
C13	2.7661	2.7661	2.9009	2.9009	3.4977	3.4977	1.0851	1.0851	2.1631	2.1631	2.5629	2.5629		1.5195	3.2368	2.3692	2.1144	1.5418
C14	3.4209	3.4209	2.9415	2.9415	4.1784	4.1784	2.1180	2.1180	1.0840	1.0840	3.1577	3.1577	1.5195		2.0160	1.4377	3.4757	2.5947
H15	5.1273	5.1273	4.7398	4.7398	6.1243	6.1243	3.4449	3.4449	2.3816	2.3816	5.0691	5.0691	3.2368	2.0160		0.9506	5.3420	4.5685
O16	4.4677	4.4677	4.2777	4.2777	5.4865	5.4865	2.5525	2.5525	2.0733	2.0733	4.4310	4.4310	2.3692	1.4377	0.9506		4.4834	3.7961
H17	2.4966	2.4966	3.0473	3.0473	2.4373	2.4373	2.4162	2.4162	3.8247	3.8247	2.1276	2.1276	2.1144	3.4757	5.3420	4.4834		1.0878
C18	2.1779	2.1779	2.1848	2.1848	2.1707	2.1707	2.1595	2.1595	2.8718	2.8718	1.5364	1.5364	1.5418	2.5947	4.5685	3.7961	1.0878

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	107.926	H1	C12	H6	107.804
H1	C12	C18	111.207	H2	C11	H3	107.926
H2	C11	H5	107.804	H2	C11	C18	111.207
H3	C11	H5	107.345	H3	C11	C18	111.749
H4	C12	H6	107.345	H4	C12	C18	111.749
H5	C11	C18	110.631	H6	C12	C18	110.631
H7	C13	H8	106.522	H7	C13	C14	107.649
H7	C13	C18	109.357	H8	C13	C14	107.649
H8	C13	C18	109.357	H9	C14	H10	108.232
H9	C14	C13	111.264	H9	C14	O16	109.812
H10	C14	C13	111.264	H10	C14	O16	109.812
C11	C18	C12	110.951	C11	C18	C13	112.738
C11	C18	H17	107.101	C12	C18	C13	112.738
C12	C18	H17	107.101	C13	C14	O16	106.449
C13	C18	H17	105.747	C14	C13	C18	115.897
C14	O16	H15	113.584

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG
1	H	0.154	0.037
2	H	0.154	0.037
3	H	0.143	0.026
4	H	0.143	0.026
5	H	0.153	0.043
6	H	0.153	0.043
7	H	0.172	0.043
8	H	0.172	0.043
9	H	0.146	-0.065
10	H	0.146	-0.065
11	C	-0.443	-0.192
12	C	-0.443	-0.192
13	C	-0.284	-0.161
14	C	0.029	0.559
15	H	0.399	0.478
16	O	-0.763	-0.875
17	H	0.164	-0.043
18	C	-0.195	0.256

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

	x	y	z	Total
	-0.170	-1.967	0.000	1.975
CHELPG	-0.161	-1.968	0.000	1.974
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.250	4.413	0.000
y	4.413	-44.804	0.000
z	0.000	0.000	-40.678

Traceless
	x	y	z
x	7.491	4.413	0.000
y	4.413	-6.840	0.000
z	0.000	0.000	-0.651

Polar
3z²-r²	-1.302
x²-y²	9.553
xy	4.413
xz	0.000
yz	0.000

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

	x	y	z
x	8.678	-0.543	0.000
y	-0.543	7.666	0.000
z	0.000	0.000	7.623

<r²> (average value of r²) Å²

<r²>	224.744
(<r²>)^1/2	14.991

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

using model chemistry: HF/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: HF/6-31G

States and conformations

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