CCCBDB calculation results Page

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

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-269.383720
Energy at 298.15K	-269.396460
Nuclear repulsion energy	249.160544

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 BLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3478	3218	58.38
2	A'	3374	3122	8.22
3	A'	3371	3119	7.55
4	A'	3245	3003	7.42
5	A'	3229	2987	3.82
6	A'	3209	2969	2.77
7	A'	3105	2873	19.66
8	A'	1654	1530	1.90
9	A'	1650	1526	5.02
10	A'	1641	1518	1.52
11	A'	1621	1500	2.21
12	A'	1553	1437	4.33
13	A'	1539	1424	0.64
14	A'	1453	1344	6.16
15	A'	1418	1312	17.59
16	A'	1316	1217	9.02
17	A'	1261	1167	4.54
18	A'	1172	1084	6.64
19	A'	1073	992	10.91
20	A'	1030	953	2.40
21	A'	977	904	4.10
22	A'	811	750	2.95
23	A'	557	516	0.80
24	A'	392	362	2.21
25	A'	311	288	3.49
26	A'	223	207	0.38
27	A'	203	188	0.90
28	A"	3373	3120	1.10
29	A"	3369	3117	1.29
30	A"	3333	3084	5.41
31	A"	3209	2969	7.76
32	A"	3197	2958	23.69
33	A"	1648	1524	0.56
34	A"	1641	1518	0.16
35	A"	1521	1408	0.44
36	A"	1450	1342	5.65
37	A"	1362	1260	0.08
38	A"	1268	1173	0.81
39	A"	1186	1097	5.84
40	A"	1042	964	0.02
41	A"	1017	941	0.00
42	A"	985	911	1.58
43	A"	814	754	0.81
44	A"	355	328	1.76
45	A"	320	296	53.42
46	A"	212	196	0.23
47	A"	100	93	0.65
48	A"	59	55	3.81

Unscaled Zero Point Vibrational Energy (zpe) 38162.3 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 35307.8 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 BLYP/STO-3G

A	B	C
0.18980	0.05858	0.05265

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.257	-0.445	2.207
H2	1.257	-0.445	-2.207
H3	0.360	-1.736	-1.333
H4	0.360	-1.736	1.333
H5	2.155	-1.725	-1.318
H6	2.155	-1.725	1.318
H7	0.183	1.527	0.896
H8	0.183	1.527	-0.896
H9	-1.519	-0.383	-0.905
H10	-1.519	-0.383	0.905
C11	1.253	-1.080	-1.298
C12	1.253	-1.080	1.298
C13	0.077	0.876	0.000
C14	-1.378	0.269	0.000
H15	-3.239	0.924	0.000
O16	-2.322	1.427	0.000
H17	2.201	0.400	0.000
C18	1.253	-0.188	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		4.4147	3.8738	1.7984	3.8563	1.7977	2.6007	3.8305	4.1711	3.0673	3.5626	1.1087	2.8305	3.5113	5.1924	4.6032	2.5451	2.2223
H2	4.4147		1.7984	3.8738	1.7977	3.8563	3.8305	2.6007	3.0673	4.1711	1.1087	3.5626	2.8305	3.5113	5.1924	4.6032	2.5451	2.2223
H3	3.8738	1.7984		2.6665	1.7946	3.2016	3.9552	3.2965	2.3548	3.2204	1.1081	2.8550	2.9460	2.9698	4.6692	4.3560	3.1190	2.2295
H4	1.7984	3.8738	2.6665		3.2016	1.7946	3.2965	3.9552	3.2204	2.3548	2.8550	1.1081	2.9460	2.9698	4.6692	4.3560	3.1190	2.2295
H5	3.8563	1.7977	1.7946	3.2016		2.6365	4.4000	3.8258	3.9327	4.4986	1.1088	2.8416	3.5800	4.2655	6.1513	5.6311	2.5007	2.2165
H6	1.7977	3.8563	3.2016	1.7946	2.6365		3.8258	4.4000	4.4986	3.9327	2.8416	1.1088	3.5800	4.2655	6.1513	5.6311	2.5007	2.2165
H7	2.6007	3.8305	3.9552	3.2965	4.4000	3.8258		1.7915	3.1281	2.5579	3.5711	2.8462	1.1123	2.1956	3.5879	2.6619	2.4787	2.2105
H8	3.8305	2.6007	3.2965	3.9552	3.8258	4.4000	1.7915		2.5579	3.1281	2.8462	3.5711	1.1123	2.1956	3.5879	2.6619	2.4787	2.2105
H9	4.1711	3.0673	2.3548	3.2204	3.9327	4.4986	3.1281	2.5579		1.8098	2.8849	3.6086	2.2248	1.1242	2.3416	2.1770	3.9076	2.9221
H10	3.0673	4.1711	3.2204	2.3548	4.4986	3.9327	2.5579	3.1281	1.8098		3.6086	2.8849	2.2248	1.1242	2.3416	2.1770	3.9076	2.9221
C11	3.5626	1.1087	1.1081	2.8550	1.1088	2.8416	3.5711	2.8462	2.8849	3.6086		2.5964	2.6255	3.2292	5.0864	4.5550	2.1852	1.5752
C12	1.1087	3.5626	2.8550	1.1081	2.8416	1.1088	2.8462	3.5711	3.6086	2.8849	2.5964		2.6255	3.2292	5.0864	4.5550	2.1852	1.5752
C13	2.8305	2.8305	2.9460	2.9460	3.5800	3.5800	1.1123	1.1123	2.2248	2.2248	2.6255	2.6255		1.5765	3.3159	2.4613	2.1766	1.5855
C14	3.5113	3.5113	2.9698	2.9698	4.2655	4.2655	2.1956	2.1956	1.1242	1.1242	3.2292	3.2292	1.5765		1.9721	1.4937	3.5815	2.6703
H15	5.1924	5.1924	4.6692	4.6692	6.1513	6.1513	3.5879	3.5879	2.3416	2.3416	5.0864	5.0864	3.3159	1.9721		1.0460	5.4647	4.6268
O16	4.6032	4.6032	4.3560	4.3560	5.6311	5.6311	2.6619	2.6619	2.1770	2.1770	4.5550	4.5550	2.4613	1.4937	1.0460		4.6379	3.9224
H17	2.5451	2.5451	3.1190	3.1190	2.5007	2.5007	2.4787	2.4787	3.9076	3.9076	2.1852	2.1852	2.1766	3.5815	5.4647	4.6379		1.1157
C18	2.2223	2.2223	2.2295	2.2295	2.2165	2.2165	2.2105	2.2105	2.9221	2.9221	1.5752	1.5752	1.5855	2.6703	4.6268	3.9224	1.1157

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	108.436	H1	C12	H6	108.329
H1	C12	C18	110.586	H2	C11	H3	108.436
H2	C11	H5	108.329	H2	C11	C18	110.586
H3	C11	H5	108.094	H3	C11	C18	111.177
H4	C12	H6	108.094	H4	C12	C18	111.177
H5	C11	C18	110.128	H6	C12	C18	110.128
H7	C13	H8	107.284	H7	C13	C14	108.246
H7	C13	C18	108.776	H8	C13	C14	108.246
H8	C13	C18	108.776	H9	C14	H10	107.206
H9	C14	C13	109.798	H9	C14	O16	111.751
H10	C14	C13	109.798	H10	C14	O16	111.751
C11	C18	C12	111.003	C11	C18	C13	112.332
C11	C18	H17	107.364	C12	C18	C13	112.332
C12	C18	H17	107.364	C13	C14	O16	106.547
C13	C18	H17	106.069	C14	C13	C18	115.236
C14	O16	H15	100.400

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	H	0.070
2	H	0.070
3	H	0.067
4	H	0.067
5	H	0.069
6	H	0.069
7	H	0.071
8	H	0.071
9	H	0.056
10	H	0.056
11	C	-0.213
12	C	-0.213
13	C	-0.132
14	C	-0.057
15	H	0.149
16	O	-0.223
17	H	0.066
18	C	-0.043

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

	x	y	z	Total
	-0.173	-1.152	0.000	1.165
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.685	2.535	0.000
y	2.535	-39.557	0.000
z	0.000	0.000	-37.042

Traceless
	x	y	z
x	4.615	2.535	0.000
y	2.535	-4.194	0.000
z	0.000	0.000	-0.421

Polar
3z²-r²	-0.842
x²-y²	5.872
xy	2.535
xz	0.000
yz	0.000

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

	x	y	z
x	5.528	-0.466	0.000
y	-0.466	4.532	0.000
z	0.000	0.000	4.286

<r²> (average value of r²) Å²

<r²>	232.607
(<r²>)^1/2	15.251

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

using model chemistry: BLYP/STO-3G

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: BLYP/STO-3G

States and conformations

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