CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-273.037724
Energy at 298.15K	-273.051153
Nuclear repulsion energy	255.670649

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3791	3663	7.42
2	A'	3088	2984	97.51
3	A'	3087	2983	71.96
4	A'	3031	2929	8.81
5	A'	3026	2924	57.86
6	A'	3004	2903	12.80
7	A'	2981	2880	49.59
8	A'	1544	1492	0.85
9	A'	1530	1479	9.35
10	A'	1529	1477	12.75
11	A'	1506	1455	2.86
12	A'	1477	1427	2.51
13	A'	1436	1388	4.69
14	A'	1390	1343	0.61
15	A'	1350	1304	31.60
16	A'	1258	1216	36.12
17	A'	1209	1169	3.72
18	A'	1133	1094	4.48
19	A'	1059	1023	93.49
20	A'	1000	966	4.41
21	A'	957	924	12.67
22	A'	797	770	5.68
23	A'	557	538	1.45
24	A'	405	392	6.83
25	A'	327	316	5.86
26	A'	255	246	0.04
27	A'	209	202	2.15
28	A"	3085	2981	33.36
29	A"	3080	2976	0.02
30	A"	3063	2960	56.87
31	A"	3023	2921	54.78
32	A"	3005	2903	28.30
33	A"	1517	1466	1.69
34	A"	1506	1455	0.63
35	A"	1416	1368	9.26
36	A"	1380	1333	1.49
37	A"	1335	1290	0.15
38	A"	1261	1218	0.00
39	A"	1181	1142	5.89
40	A"	1009	975	0.29
41	A"	970	937	0.00
42	A"	935	903	0.66
43	A"	803	776	0.01
44	A"	372	360	0.38
45	A"	311	300	129.94
46	A"	240	232	0.71
47	A"	104	100	0.00
48	A"	73	71	10.07

Unscaled Zero Point Vibrational Energy (zpe) 36300.2 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 35076.8 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/6-311G*

A	B	C
0.20042	0.06162	0.05519

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.243	-0.356	2.173
H2	1.243	-0.356	-2.173
H3	0.497	-1.704	-1.311
H4	0.497	-1.704	1.311
H5	2.248	-1.518	-1.301
H6	2.248	-1.518	1.301
H7	0.047	1.500	0.876
H8	0.047	1.500	-0.876
H9	-1.490	-0.460	-0.887
H10	-1.490	-0.460	0.887
C11	1.304	-0.966	-1.266
C12	1.304	-0.966	1.266
C13	0.000	0.843	0.000
C14	-1.368	0.176	0.000
H15	-3.217	0.821	0.000
O16	-2.341	1.222	0.000
H17	2.101	0.555	0.000
C18	1.220	-0.100	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		4.3453	3.8090	1.7660	3.7983	1.7656	2.5603	3.7639	4.1044	3.0222	3.4931	1.0942	2.7754	3.4386	5.0993	4.4785	2.5069	2.1877
H2	4.3453		1.7660	3.8090	1.7656	3.7983	3.7639	2.5603	3.0222	4.1044	1.0942	3.4931	2.7754	3.4386	5.0993	4.4785	2.5069	2.1877
H3	3.8090	1.7660		2.6211	1.7602	3.1497	3.9050	3.2645	2.3824	3.2137	1.0943	2.7992	2.9072	2.9553	4.6790	4.2818	3.0646	2.1936
H4	1.7660	3.8090	2.6211		3.1497	1.7602	3.2645	3.9050	3.2137	2.3824	2.7992	1.0943	2.9072	2.9553	4.6790	4.2818	3.0646	2.1936
H5	3.7983	1.7656	1.7602	3.1497		2.6027	4.3227	3.7586	3.9062	4.4585	1.0941	2.7907	3.5094	4.1995	6.0850	5.5002	2.4512	2.1812
H6	1.7656	3.7983	3.1497	1.7602	2.6027		3.7586	4.3227	4.4585	3.9062	2.7907	1.0941	3.5094	4.1995	6.0850	5.5002	2.4512	2.1812
H7	2.5603	3.7639	3.9050	3.2645	4.3227	3.7586		1.7518	3.0517	2.4907	3.4993	2.7944	1.0959	2.1264	3.4472	2.5590	2.4247	2.1687
H8	3.7639	2.5603	3.2645	3.9050	3.7586	4.3227	1.7518		2.4907	3.0517	2.7944	3.4993	1.0959	2.1264	3.4472	2.5590	2.4247	2.1687
H9	4.1044	3.0222	2.3824	3.2137	3.9062	4.4585	3.0517	2.4907		1.7749	2.8640	3.5633	2.1691	1.0989	2.3266	2.0833	3.8357	2.8742
H10	3.0222	4.1044	3.2137	2.3824	4.4585	3.9062	2.4907	3.0517	1.7749		3.5633	2.8640	2.1691	1.0989	2.3266	2.0833	3.8357	2.8742
C11	3.4931	1.0942	1.0943	2.7992	1.0941	2.7907	3.4993	2.7944	2.8640	3.5633		2.5324	2.5637	3.1694	5.0232	4.4351	2.1331	1.5358
C12	1.0942	3.4931	2.7992	1.0943	2.7907	1.0941	2.7944	3.4993	3.5633	2.8640	2.5324		2.5637	3.1694	5.0232	4.4351	2.1331	1.5358
C13	2.7754	2.7754	2.9072	2.9072	3.5094	3.5094	1.0959	1.0959	2.1691	2.1691	2.5637	2.5637		1.5218	3.2172	2.3715	2.1208	1.5421
C14	3.4386	3.4386	2.9553	2.9553	4.1995	4.1995	2.1264	2.1264	1.0989	1.0989	3.1694	3.1694	1.5218		1.9583	1.4280	3.4898	2.6029
H15	5.0993	5.0993	4.6790	4.6790	6.0850	6.0850	3.4472	3.4472	2.3266	2.3266	5.0232	5.0232	3.2172	1.9583		0.9631	5.3249	4.5319
O16	4.4785	4.4785	4.2818	4.2818	5.5002	5.5002	2.5590	2.5590	2.0833	2.0833	4.4351	4.4351	2.3715	1.4280	0.9631		4.4920	3.7986
H17	2.5069	2.5069	3.0646	3.0646	2.4512	2.4512	2.4247	2.4247	3.8357	3.8357	2.1331	2.1331	2.1208	3.4898	5.3249	4.4920		1.0979
C18	2.1877	2.1877	2.1936	2.1936	2.1812	2.1812	2.1687	2.1687	2.8742	2.8742	1.5358	1.5358	1.5421	2.6029	4.5319	3.7986	1.0979

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	107.590	H1	C12	H6	107.576
H1	C12	C18	111.469	H2	C11	H3	107.590
H2	C11	H5	107.576	H2	C11	C18	111.469
H3	C11	H5	107.090	H3	C11	C18	111.937
H4	C12	H6	107.090	H4	C12	C18	111.937
H5	C11	C18	110.951	H6	C12	C18	110.951
H7	C13	H8	106.109	H7	C13	C14	107.530
H7	C13	C18	109.428	H8	C13	C14	107.530
H8	C13	C18	109.428	H9	C14	H10	107.726
H9	C14	C13	110.688	H9	C14	O16	110.391
H10	C14	C13	110.688	H10	C14	O16	110.391
C11	C18	C12	111.066	C11	C18	C13	112.801
C11	C18	H17	107.006	C12	C18	C13	112.801
C12	C18	H17	107.006	C13	C14	O16	106.982
C13	C18	H17	105.666	C14	C13	C18	116.326
C14	O16	H15	108.402

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken	ESP
1	H	0.207	0.088
2	H	0.207	0.088
3	H	0.198	0.081
4	H	0.198	0.081
5	H	0.207	0.093
6	H	0.207	0.093
7	H	0.210	0.050
8	H	0.210	0.050
9	H	0.182	-0.020
10	H	0.182	-0.020
11	C	-0.610	-0.396
12	C	-0.610	-0.396
13	C	-0.419	-0.168
14	C	-0.161	0.301
15	H	0.381	0.405
16	O	-0.572	-0.659
17	H	0.200	-0.045
18	C	-0.216	0.370

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

	x	y	z	Total
	-0.333	-1.490	0.000	1.527
CHELPG
AIM
ESP	-0.302	-1.504	0.000	1.534

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.306	3.591	0.000
y	3.591	-44.117	0.000
z	0.000	0.000	-40.922

Traceless
	x	y	z
x	7.214	3.591	0.000
y	3.591	-6.003	0.000
z	0.000	0.000	-1.211

Polar
3z²-r²	-2.421
x²-y²	8.811
xy	3.591
xz	0.000
yz	0.000

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

	x	y	z
x	9.843	-0.643	0.000
y	-0.643	8.802	0.000
z	0.000	0.000	8.794

<r²> (average value of r²) Å²

<r²>	225.169
(<r²>)^1/2	15.006

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

using model chemistry: B3LYP/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: B3LYP/6-311G*

States and conformations

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