CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-272.632751
Energy at 298.15K	-272.645885
Nuclear repulsion energy	254.506927

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 PBEPBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3726	3684	18.22
2	A'	3049	3014	48.89
3	A'	3045	3011	72.14
4	A'	2973	2939	2.33
5	A'	2970	2936	63.48
6	A'	2950	2916	13.43
7	A'	2920	2887	49.74
8	A'	1476	1460	0.63
9	A'	1465	1448	12.57
10	A'	1463	1446	14.05
11	A'	1442	1425	2.75
12	A'	1398	1382	2.57
13	A'	1375	1360	6.02
14	A'	1323	1307	1.45
15	A'	1288	1273	24.52
16	A'	1203	1189	18.59
17	A'	1167	1154	5.29
18	A'	1089	1077	1.30
19	A'	1023	1012	102.13
20	A'	972	961	9.04
21	A'	934	923	12.22
22	A'	785	776	5.44
23	A'	543	537	1.55
24	A'	393	389	6.91
25	A'	317	313	5.52
26	A'	241	238	0.15
27	A'	202	200	2.32
28	A"	3048	3013	18.80
29	A"	3041	3006	3.63
30	A"	3017	2983	41.00
31	A"	2968	2934	57.51
32	A"	2954	2921	19.85
33	A"	1451	1435	1.61
34	A"	1440	1423	0.58
35	A"	1356	1341	11.48
36	A"	1320	1305	1.02
37	A"	1275	1261	0.44
38	A"	1205	1191	0.20
39	A"	1139	1126	3.85
40	A"	976	965	0.10
41	A"	937	926	0.00
42	A"	900	890	0.69
43	A"	770	761	0.12
44	A"	356	352	0.01
45	A"	270	267	117.84
46	A"	224	222	1.58
47	A"	99	98	0.12
48	A"	63	62	11.09

Unscaled Zero Point Vibrational Energy (zpe) 35269.5 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 34867.5 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 PBEPBE/6-31+G**

A	B	C
0.19865	0.06122	0.05487

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.207	-0.465	2.183
H2	1.207	-0.465	-2.183
H3	0.329	-1.748	-1.310
H4	0.329	-1.748	1.310
H5	2.105	-1.729	-1.303
H6	2.105	-1.729	1.303
H7	0.194	1.499	0.886
H8	0.194	1.499	-0.886
H9	-1.521	-0.327	-0.896
H10	-1.521	-0.327	0.896
C11	1.210	-1.084	-1.270
C12	1.210	-1.084	1.270
C13	0.082	0.846	0.000
C14	-1.344	0.301	0.000
H15	-3.147	1.103	0.000
O16	-2.231	1.435	0.000
H17	2.157	0.362	0.000
C18	1.210	-0.213	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		4.3667	3.8241	1.7834	3.8158	1.7829	2.5625	3.7816	4.1164	3.0193	3.5081	1.1038	2.7838	3.4444	5.1170	4.4942	2.5206	2.1978
H2	4.3667		1.7834	3.8241	1.7829	3.8158	3.7816	2.5625	3.0193	4.1164	1.1038	3.5081	2.7838	3.4444	5.1170	4.4942	2.5206	2.1978
H3	3.8241	1.7834		2.6206	1.7762	3.1599	3.9221	3.2774	2.3691	3.2111	1.1043	2.8060	2.9167	2.9527	4.6832	4.2901	3.0841	2.2023
H4	1.7834	3.8241	2.6206		3.1599	1.7762	3.2774	3.9221	3.2111	2.3691	2.8060	1.1043	2.9167	2.9527	4.6832	4.2901	3.0841	2.2023
H5	3.8158	1.7829	1.7762	3.1599		2.6063	4.3428	3.7741	3.9086	4.4665	1.1035	2.7993	3.5240	4.2093	6.1077	5.5237	2.4638	2.1900
H6	1.7829	3.8158	3.1599	1.7762	2.6063		3.7741	4.3428	4.4665	3.9086	2.7993	1.1035	3.5240	4.2093	6.1077	5.5237	2.4638	2.1900
H7	2.5625	3.7816	3.9221	3.2774	4.3428	3.7741		1.7712	3.0739	2.5047	3.5140	2.8019	1.1059	2.1408	3.4785	2.5823	2.4360	2.1789
H8	3.7816	2.5625	3.2774	3.9221	3.7741	4.3428	1.7712		2.5047	3.0739	2.8019	3.5140	1.1059	2.1408	3.4785	2.5823	2.4360	2.1789
H9	4.1164	3.0193	2.3691	3.2111	3.9086	4.4665	3.0739	2.5047		1.7927	2.8584	3.5669	2.1793	1.1090	2.3441	2.1008	3.8481	2.8767
H10	3.0193	4.1164	3.2111	2.3691	4.4665	3.9086	2.5047	3.0739	1.7927		3.5669	2.8584	2.1793	1.1090	2.3441	2.1008	3.8481	2.8767
C11	3.5081	1.1038	1.1043	2.8060	1.1035	2.7993	3.5140	2.8019	2.8584	3.5669		2.5392	2.5706	3.1712	5.0380	4.4497	2.1444	1.5396
C12	1.1038	3.5081	2.8060	1.1043	2.7993	1.1035	2.8019	3.5140	3.5669	2.8584	2.5392		2.5706	3.1712	5.0380	4.4497	2.1444	1.5396
C13	2.7838	2.7838	2.9167	2.9167	3.5240	3.5240	1.1059	1.1059	2.1793	2.1793	2.5706	2.5706		1.5269	3.2394	2.3873	2.1310	1.5471
C14	3.4444	3.4444	2.9527	2.9527	4.2093	4.2093	2.1408	2.1408	1.1090	1.1090	3.1712	3.1712	1.5269		1.9730	1.4392	3.5024	2.6059
H15	5.1170	5.1170	4.6832	4.6832	6.1077	6.1077	3.4785	3.4785	2.3441	2.3441	5.0380	5.0380	3.2394	1.9730		0.9738	5.3561	4.5517
O16	4.4942	4.4942	4.2901	4.2901	5.5237	5.5237	2.5823	2.5823	2.1008	2.1008	4.4497	4.4497	2.3873	1.4392	0.9738		4.5181	3.8157
H17	2.5206	2.5206	3.0841	3.0841	2.4638	2.4638	2.4360	2.4360	3.8481	3.8481	2.1444	2.1444	2.1310	3.5024	5.3561	4.5181		1.1079
C18	2.1978	2.1978	2.2023	2.2023	2.1900	2.1900	2.1789	2.1789	2.8767	2.8767	1.5396	1.5396	1.5471	2.6059	4.5517	3.8157	1.1079

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	107.740	H1	C12	H6	107.754
H1	C12	C18	111.432	H2	C11	H3	107.740
H2	C11	H5	107.754	H2	C11	C18	111.432
H3	C11	H5	107.123	H3	C11	C18	111.759
H4	C12	H6	107.123	H4	C12	C18	111.759
H5	C11	C18	110.827	H6	C12	C18	110.827
H7	C13	H8	106.414	H7	C13	C14	107.734
H7	C13	C18	109.306	H8	C13	C14	107.734
H8	C13	C18	109.306	H9	C14	H10	107.858
H9	C14	C13	110.535	H9	C14	O16	110.389
H10	C14	C13	110.535	H10	C14	O16	110.389
C11	C18	C12	111.108	C11	C18	C13	112.774
C11	C18	H17	107.060	C12	C18	C13	112.774
C12	C18	H17	107.060	C13	C14	O16	107.155
C13	C18	H17	105.570	C14	C13	C18	115.925
C14	O16	H15	108.145

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.168
2	H	0.168
3	H	0.163
4	H	0.163
5	H	0.167
6	H	0.167
7	H	0.175
8	H	0.175
9	H	0.145
10	H	0.145
11	C	-0.630
12	C	-0.630
13	C	-0.353
14	C	-0.191
15	H	0.341
16	O	-0.495
17	H	0.161
18	C	0.161

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

	x	y	z	Total
	-0.233	-1.551	0.000	1.568
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.455	3.103	0.000
y	3.103	-45.243	0.000
z	0.000	0.000	-41.301

Traceless
	x	y	z
x	7.817	3.103	0.000
y	3.103	-6.865	0.000
z	0.000	0.000	-0.952

Polar
3z²-r²	-1.903
x²-y²	9.788
xy	3.103
xz	0.000
yz	0.000

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

	x	y	z
x	10.550	-0.908	0.000
y	-0.908	9.946	0.000
z	0.000	0.000	9.831

<r²> (average value of r²) Å²

<r²>	226.866
(<r²>)^1/2	15.062

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

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

States and conformations

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