CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-50.010442
Energy at 298.15K	-50.024199
Nuclear repulsion energy	147.262614

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4037	3684	17.46
2	A'	3225	2943	163.85
3	A'	3221	2939	105.01
4	A'	3170	2893	23.70
5	A'	3161	2884	83.72
6	A'	3140	2865	11.97
7	A'	3133	2859	28.97
8	A'	1670	1524	2.80
9	A'	1650	1505	11.34
10	A'	1646	1502	10.45
11	A'	1633	1490	3.54
12	A'	1582	1444	5.46
13	A'	1562	1425	6.00
14	A'	1508	1376	2.50
15	A'	1459	1331	16.24
16	A'	1318	1203	32.49
17	A'	1316	1200	17.14
18	A'	1215	1109	25.84
19	A'	1136	1036	97.53
20	A'	1069	976	25.44
21	A'	1023	934	7.80
22	A'	837	764	7.23
23	A'	598	546	2.17
24	A'	429	391	8.12
25	A'	343	313	8.84
26	A'	260	237	0.03
27	A'	223	204	3.34
28	A"	3232	2950	134.93
29	A"	3218	2936	21.14
30	A"	3212	2931	1.52
31	A"	3198	2918	17.54
32	A"	3130	2856	50.91
33	A"	1638	1495	1.66
34	A"	1626	1484	0.58
35	A"	1544	1409	10.29
36	A"	1496	1365	1.97
37	A"	1435	1309	0.03
38	A"	1350	1232	0.16
39	A"	1278	1166	9.26
40	A"	1085	990	0.07
41	A"	1050	958	0.01
42	A"	1013	924	0.53
43	A"	863	787	0.00
44	A"	390	356	0.21
45	A"	291	265	192.74
46	A"	242	221	2.36
47	A"	108	98	0.00
48	A"	69	63	17.23

Unscaled Zero Point Vibrational Energy (zpe) 38513.8 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 35143.8 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 HF/CEP-121G

A	B	C
0.19886	0.06086	0.05453

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

Geometric Data calculated at HF/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.249	-0.342	2.173
H2	1.249	-0.342	-2.173
H3	0.541	-1.700	-1.307
H4	0.541	-1.700	1.307
H5	2.279	-1.475	-1.310
H6	2.279	-1.475	1.310
H7	0.041	1.509	0.872
H8	0.041	1.509	-0.872
H9	-1.490	-0.458	-0.883
H10	-1.490	-0.458	0.883
C11	1.328	-0.949	-1.274
C12	1.328	-0.949	1.274
C13	0.000	0.860	0.000
C14	-1.364	0.165	0.000
H15	-3.258	0.879	0.000
O16	-2.366	1.212	0.000
H17	2.105	0.581	0.000
C18	1.237	-0.077	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		4.3452	3.8018	1.7591	3.8051	1.7578	2.5641	3.7617	4.1048	3.0297	3.5005	1.0878	2.7792	3.4353	5.1500	4.4945	2.5111	2.1887
H2	4.3452		1.7591	3.8018	1.7578	3.8051	3.7617	2.5641	3.0297	4.1048	1.0878	3.5005	2.7792	3.4353	5.1500	4.4945	2.5111	2.1887
H3	3.8018	1.7591		2.6143	1.7528	3.1503	3.9103	3.2761	2.4183	3.2346	1.0879	2.8007	2.9249	2.9684	4.7740	4.3171	3.0591	2.1967
H4	1.7591	3.8018	2.6143		3.1503	1.7528	3.2761	3.9103	3.2346	2.4183	2.8007	1.0879	2.9249	2.9684	4.7740	4.3171	3.0591	2.1967
H5	3.8051	1.7578	1.7528	3.1503		2.6210	4.3214	3.7556	3.9277	4.4781	1.0876	2.8037	3.5165	4.2044	6.1581	5.5242	2.4448	2.1813
H6	1.7578	3.8051	3.1503	1.7528	2.6210		3.7556	4.3214	4.4781	3.9277	2.8037	1.0876	3.5165	4.2044	6.1581	5.5242	2.4448	2.1813
H7	2.5641	3.7617	3.9103	3.2761	4.3214	3.7556		1.7434	3.0476	2.4922	3.5073	2.8034	1.0871	2.1305	3.4700	2.5770	2.4247	2.1691
H8	3.7617	2.5641	3.2761	3.9103	3.7556	4.3214	1.7434		2.4922	3.0476	2.8034	3.5073	1.0871	2.1305	3.4700	2.5770	2.4247	2.1691
H9	4.1048	3.0297	2.4183	3.2346	3.9277	4.4781	3.0476	2.4922		1.7651	2.8872	3.5823	2.1765	1.0873	2.3857	2.0819	3.8449	2.8914
H10	3.0297	4.1048	3.2346	2.4183	4.4781	3.9277	2.4922	3.0476	1.7651		3.5823	2.8872	2.1765	1.0873	2.3857	2.0819	3.8449	2.8914
C11	3.5005	1.0878	1.0879	2.8007	1.0876	2.8037	3.5073	2.8034	2.8872	3.5823		2.5477	2.5808	3.1793	5.0988	4.4653	2.1377	1.5465
C12	1.0878	3.5005	2.8007	1.0879	2.8037	1.0876	2.8034	3.5073	3.5823	2.8872	2.5477		2.5808	3.1793	5.0988	4.4653	2.1377	1.5465
C13	2.7792	2.7792	2.9249	2.9249	3.5165	3.5165	1.0871	1.0871	2.1765	2.1765	2.5808	2.5808		1.5309	3.2583	2.3921	2.1232	1.5520
C14	3.4353	3.4353	2.9684	2.9684	4.2044	4.2044	2.1305	2.1305	1.0873	1.0873	3.1793	3.1793	1.5309		2.0248	1.4499	3.4934	2.6117
H15	5.1500	5.1500	4.7740	4.7740	6.1581	6.1581	3.4700	3.4700	2.3857	2.3857	5.0988	5.0988	3.2583	2.0248		0.9524	5.3713	4.5956
O16	4.4945	4.4945	4.3171	4.3171	5.5242	5.5242	2.5770	2.5770	2.0819	2.0819	4.4653	4.4653	2.3921	1.4499	0.9524		4.5151	3.8266
H17	2.5111	2.5111	3.0591	3.0591	2.4448	2.4448	2.4247	2.4247	3.8449	3.8449	2.1377	2.1377	2.1232	3.4934	5.3713	4.5151		1.0896
C18	2.1887	2.1887	2.1967	2.1967	2.1813	2.1813	2.1691	2.1691	2.8914	2.8914	1.5465	1.5465	1.5520	2.6117	4.5956	3.8266	1.0896

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	107.903	H1	C12	H6	107.811
H1	C12	C18	111.181	H2	C11	H3	107.903
H2	C11	H5	107.811	H2	C11	C18	111.181
H3	C11	H5	107.356	H3	C11	C18	111.813
H4	C12	H6	107.356	H4	C12	C18	111.813
H5	C11	C18	110.598	H6	C12	C18	110.598
H7	C13	H8	106.616	H7	C13	C14	107.726
H7	C13	C18	109.287	H8	C13	C14	107.726
H8	C13	C18	109.287	H9	C14	H10	108.524
H9	C14	C13	111.333	H9	C14	O16	109.457
H10	C14	C13	111.333	H10	C14	O16	109.457
C11	C18	C12	110.920	C11	C18	C13	112.803
C11	C18	H17	107.098	C12	C18	C13	112.803
C12	C18	H17	107.098	C13	C14	O16	106.707
C13	C18	H17	105.643	C14	C13	C18	115.807
C14	O16	H15	113.257

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	H	0.147
2	H	0.147
3	H	0.134
4	H	0.134
5	H	0.144
6	H	0.144
7	H	0.145
8	H	0.145
9	H	0.128
10	H	0.128
11	C	-0.496
12	C	-0.496
13	C	-0.225
14	C	-0.082
15	H	0.368
16	O	-0.620
17	H	0.126
18	C	0.027

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

	x	y	z	Total
	-0.118	-2.035	0.000	2.038
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.379	4.824	0.000
y	4.824	-45.096	0.000
z	0.000	0.000	-40.765

Traceless
	x	y	z
x	7.551	4.824	0.000
y	4.824	-7.024	0.000
z	0.000	0.000	-0.528

Polar
3z²-r²	-1.055
x²-y²	9.717
xy	4.824
xz	0.000
yz	0.000

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

	x	y	z
x	9.234	-0.552	0.000
y	-0.552	8.276	0.000
z	0.000	0.000	8.238

<r²> (average value of r²) Å²

<r²>	187.991
(<r²>)^1/2	13.711

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

using model chemistry: HF/CEP-121G

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/CEP-121G

States and conformations

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