CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-51.370146
Energy at 298.15K	-51.383439
Nuclear repulsion energy	145.691395

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 B3LYP/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3687	3571	2.67
2	A'	3111	3013	165.70
3	A'	3108	3010	107.78
4	A'	3046	2950	42.77
5	A'	3026	2930	58.55
6	A'	3016	2921	19.59
7	A'	3012	2917	45.56
8	A'	1530	1482	1.79
9	A'	1522	1474	12.17
10	A'	1520	1472	14.55
11	A'	1502	1454	5.43
12	A'	1448	1402	2.68
13	A'	1432	1387	8.83
14	A'	1381	1338	0.62
15	A'	1336	1293	18.77
16	A'	1229	1190	13.53
17	A'	1212	1174	15.55
18	A'	1129	1093	15.01
19	A'	1024	991	29.14
20	A'	975	945	62.59
21	A'	956	925	11.84
22	A'	789	764	7.00
23	A'	549	532	1.42
24	A'	393	381	7.59
25	A'	316	306	8.61
26	A'	248	240	0.03
27	A'	208	202	3.22
28	A"	3108	3009	122.37
29	A"	3102	3004	4.34
30	A"	3098	3000	16.08
31	A"	3059	2963	44.69
32	A"	3020	2925	47.24
33	A"	1510	1463	2.05
34	A"	1501	1454	0.95
35	A"	1416	1371	13.08
36	A"	1368	1325	1.70
37	A"	1316	1275	0.26
38	A"	1236	1197	0.74
39	A"	1171	1134	6.63
40	A"	1004	972	0.00
41	A"	970	939	0.00
42	A"	932	903	1.96
43	A"	807	782	1.38
44	A"	360	349	0.47
45	A"	293	284	161.29
46	A"	234	227	1.30
47	A"	104	101	0.07
48	A"	69	66	14.45

Unscaled Zero Point Vibrational Energy (zpe) 36191.3 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 35047.7 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 B3LYP/CEP-31G

A	B	C
0.19460	0.06001	0.05383

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.264	-0.331	2.198
H2	1.264	-0.331	-2.198
H3	0.525	-1.697	-1.313
H4	0.525	-1.697	1.313
H5	2.295	-1.496	-1.318
H6	2.295	-1.496	1.318
H7	0.033	1.529	0.888
H8	0.033	1.529	-0.888
H9	-1.481	-0.485	-0.900
H10	-1.481	-0.485	0.900
C11	1.337	-0.947	-1.283
C12	1.337	-0.947	1.283
C13	0.000	0.872	0.000
C14	-1.365	0.149	0.000
H15	-3.294	0.821	0.000
O16	-2.392	1.215	0.000
H17	2.134	0.605	0.000
C18	1.252	-0.065	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		4.3958	3.8389	1.7870	3.8444	1.7878	2.5866	3.8077	4.1418	3.0403	3.5358	1.1052	2.8062	3.4596	5.1896	4.5374	2.5428	2.2140
H2	4.3958		1.7870	3.8389	1.7878	3.8444	3.8077	2.5866	3.0403	4.1418	1.1052	3.5358	2.8062	3.4596	5.1896	4.5374	2.5428	2.2140
H3	3.8389	1.7870		2.6262	1.7816	3.1772	3.9361	3.2905	2.3802	3.2236	1.1053	2.8215	2.9320	2.9501	4.7590	4.3261	3.1005	2.2173
H4	1.7870	3.8389	2.6262		3.1772	1.7816	3.2905	3.9361	3.2236	2.3802	2.8215	1.1053	2.9320	2.9501	4.7590	4.3261	3.1005	2.2173
H5	3.8444	1.7878	1.7816	3.1772		2.6351	4.3743	3.8018	3.9320	4.4948	1.1053	2.8255	3.5512	4.2235	6.1924	5.5732	2.4853	2.2074
H6	1.7878	3.8444	3.1772	1.7816	2.6351		3.8018	4.3743	4.4948	3.9320	2.8255	1.1053	3.5512	4.2235	6.1924	5.5732	2.4853	2.2074
H7	2.5866	3.8077	3.9361	3.2905	4.3743	3.8018		1.7764	3.0892	2.5192	3.5418	2.8260	1.1053	2.1550	3.5156	2.6014	2.4615	2.1944
H8	3.8077	2.5866	3.2905	3.9361	3.8018	4.3743	1.7764		2.5192	3.0892	2.8260	3.5418	1.1053	2.1550	3.5156	2.6014	2.4615	2.1944
H9	4.1418	3.0403	2.3802	3.2236	3.9320	4.4948	3.0892	2.5192		1.7997	2.8813	3.5944	2.2008	1.1070	2.4083	2.1282	3.8821	2.9083
H10	3.0403	4.1418	3.2236	2.3802	4.4948	3.9320	2.5192	3.0892	1.7997		3.5944	2.8813	2.2008	1.1070	2.4083	2.1282	3.8821	2.9083
C11	3.5358	1.1052	1.1053	2.8215	1.1053	2.8255	3.5418	2.8260	2.8813	3.5944		2.5661	2.5963	3.1851	5.1202	4.4974	2.1661	1.5594
C12	1.1052	3.5358	2.8215	1.1053	2.8255	1.1053	2.8260	3.5418	3.5944	2.8813	2.5661		2.5963	3.1851	5.1202	4.4974	2.1661	1.5594
C13	2.8062	2.8062	2.9320	2.9320	3.5512	3.5512	1.1053	1.1053	2.2008	2.2008	2.5963	2.5963		1.5439	3.2947	2.4168	2.1510	1.5636
C14	3.4596	3.4596	2.9501	2.9501	4.2235	4.2235	2.1550	2.1550	1.1070	1.1070	3.1851	3.1851	1.5439		2.0431	1.4806	3.5285	2.6255
H15	5.1896	5.1896	4.7590	4.7590	6.1924	6.1924	3.5156	3.5156	2.4083	2.4083	5.1202	5.1202	3.2947	2.0431		0.9846	5.4329	4.6319
O16	4.5374	4.5374	4.3261	4.3261	5.5732	5.5732	2.6014	2.6014	2.1282	2.1282	4.4974	4.4974	2.4168	1.4806	0.9846		4.5676	3.8627
H17	2.5428	2.5428	3.1005	3.1005	2.4853	2.4853	2.4615	2.4615	3.8821	3.8821	2.1661	2.1661	2.1510	3.5285	5.4329	4.5676		1.1077
C18	2.2140	2.2140	2.2173	2.2173	2.2074	2.2074	2.1944	2.1944	2.9083	2.9083	1.5594	1.5594	1.5636	2.6255	4.6319	3.8627	1.1077

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	107.874	H1	C12	H6	107.956
H1	C12	C18	111.237	H2	C11	H3	107.874
H2	C11	H5	107.956	H2	C11	C18	111.237
H3	C11	H5	107.402	H3	C11	C18	111.490
H4	C12	H6	107.402	H4	C12	C18	111.490
H5	C11	C18	110.715	H6	C12	C18	110.715
H7	C13	H8	106.938	H7	C13	C14	107.716
H7	C13	C18	109.411	H8	C13	C14	107.716
H8	C13	C18	109.411	H9	C14	H10	108.758
H9	C14	C13	111.174	H9	C14	O16	109.822
H10	C14	C13	111.174	H10	C14	O16	109.822
C11	C18	C12	110.728	C11	C18	C13	112.471
C11	C18	H17	107.398	C12	C18	C13	112.471
C12	C18	H17	107.398	C13	C14	O16	106.064
C13	C18	H17	105.999	C14	C13	C18	115.318
C14	O16	H15	110.321

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	H	0.158
2	H	0.158
3	H	0.129
4	H	0.129
5	H	0.150
6	H	0.150
7	H	0.143
8	H	0.143
9	H	0.144
10	H	0.144
11	C	-0.513
12	C	-0.513
13	C	-0.194
14	C	-0.303
15	H	0.317
16	O	-0.437
17	H	0.122
18	C	0.076

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

	x	y	z	Total
	0.013	-1.914	0.000	1.914
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.985	4.747	0.000
y	4.747	-43.870	0.000
z	0.000	0.000	-39.951

Traceless
	x	y	z
x	6.926	4.747	0.000
y	4.747	-6.402	0.000
z	0.000	0.000	-0.524

Polar
3z²-r²	-1.047
x²-y²	8.885
xy	4.747
xz	0.000
yz	0.000

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

	x	y	z
x	9.377	-0.639	0.000
y	-0.639	8.056	0.000
z	0.000	0.000	7.918

<r²> (average value of r²) Å²

<r²>	189.933
(<r²>)^1/2	13.782

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

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G

States and conformations

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