CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311+G(3df,2p)

	hartrees
Energy at 0K	-273.082204
Energy at 298.15K	-273.095518
Nuclear repulsion energy	255.971990

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/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3851	3724	30.07
2	A'	3079	2978	78.43
3	A'	3079	2977	52.56
4	A'	3021	2921	1.04
5	A'	3017	2918	59.41
6	A'	2993	2894	12.20
7	A'	2985	2887	36.61
8	A'	1529	1478	1.42
9	A'	1512	1462	8.92
10	A'	1510	1461	10.99
11	A'	1493	1443	2.94
12	A'	1449	1401	2.36
13	A'	1425	1378	3.68
14	A'	1379	1333	1.02
15	A'	1331	1287	22.00
16	A'	1238	1197	25.94
17	A'	1202	1162	3.51
18	A'	1122	1085	3.55
19	A'	1046	1012	101.50
20	A'	990	957	6.45
21	A'	951	920	12.35
22	A'	793	767	5.16
23	A'	556	538	1.44
24	A'	405	391	6.26
25	A'	325	315	5.21
26	A'	243	235	0.15
27	A'	207	200	1.90
28	A"	3077	2976	24.22
29	A"	3073	2972	0.44
30	A"	3055	2954	49.96
31	A"	3017	2917	54.90
32	A"	3009	2910	0.87
33	A"	1500	1450	1.27
34	A"	1489	1440	0.45
35	A"	1405	1359	7.06
36	A"	1370	1325	2.07
37	A"	1322	1278	0.04
38	A"	1247	1206	0.02
39	A"	1174	1135	4.59
40	A"	1000	967	0.00
41	A"	965	933	0.00
42	A"	930	899	0.41
43	A"	794	767	0.16
44	A"	365	353	0.00
45	A"	266	258	104.00
46	A"	227	219	2.10
47	A"	103	100	0.18
48	A"	67	64	10.46

Unscaled Zero Point Vibrational Energy (zpe) 36092.2 cm^-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 34901.2 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/6-311+G(3df,2p)

A	B	C
0.20082	0.06172	0.05530

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

Geometric Data calculated at B3LYP/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.208	-0.468	2.168
H2	1.208	-0.468	-2.168
H3	0.331	-1.735	-1.309
H4	0.331	-1.735	1.309
H5	2.088	-1.722	-1.295
H6	2.088	-1.722	1.295
H7	0.197	1.487	0.875
H8	0.197	1.487	-0.875
H9	-1.520	-0.315	-0.885
H10	-1.520	-0.315	0.885
C11	1.205	-1.082	-1.265
C12	1.205	-1.082	1.265
C13	0.084	0.842	0.000
C14	-1.339	0.304	0.000
H15	-3.130	1.116	0.000
O16	-2.222	1.429	0.000
H17	2.142	0.352	0.000
C18	1.205	-0.215	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		4.3356	3.8029	1.7638	3.7865	1.7631	2.5524	3.7557	4.0970	3.0183	3.4871	1.0916	2.7713	3.4331	5.1017	4.4792	2.4987	2.1826
H2	4.3356		1.7638	3.8029	1.7631	3.7865	3.7557	2.5524	3.0183	4.0970	1.0916	3.4871	2.7713	3.4331	5.1017	4.4792	2.4987	2.1826
H3	3.8029	1.7638		2.6182	1.7574	3.1416	3.8947	3.2535	2.3711	3.2026	1.0918	2.7956	2.9007	2.9431	4.6710	4.2707	3.0573	2.1881
H4	1.7638	3.8029	2.6182		3.1416	1.7574	3.2535	3.8947	3.2026	2.3711	2.7956	1.0918	2.9007	2.9431	4.6710	4.2707	3.0573	2.1881
H5	3.7865	1.7631	1.7574	3.1416		2.5901	4.3109	3.7483	3.8944	4.4443	1.0914	2.7827	3.5028	4.1871	6.0795	5.4938	2.4455	2.1747
H6	1.7631	3.7865	3.1416	1.7574	2.5901		3.7483	4.3109	4.4443	3.8944	2.7827	1.0914	3.5028	4.1871	6.0795	5.4938	2.4455	2.1747
H7	2.5524	3.7557	3.8947	3.2535	4.3109	3.7483		1.7508	3.0484	2.4886	3.4920	2.7866	1.0933	2.1274	3.4601	2.5732	2.4161	2.1627
H8	3.7557	2.5524	3.2535	3.8947	3.7483	4.3109	1.7508		2.4886	3.0484	2.7866	3.4920	1.0933	2.1274	3.4601	2.5732	2.4161	2.1627
H9	4.0970	3.0183	2.3711	3.2026	3.8944	4.4443	3.0484	2.4886		1.7703	2.8559	3.5545	2.1659	1.0950	2.3286	2.0774	3.8257	2.8666
H10	3.0183	4.0970	3.2026	2.3711	4.4443	3.8944	2.4886	3.0484	1.7703		3.5545	2.8559	2.1659	1.0950	2.3286	2.0774	3.8257	2.8666
C11	3.4871	1.0916	1.0918	2.7956	1.0914	2.7827	3.4920	2.7866	2.8559	3.5545		2.5298	2.5608	3.1614	5.0219	4.4323	2.1291	1.5335
C12	1.0916	3.4871	2.7956	1.0918	2.7827	1.0914	2.7866	3.4920	3.5545	2.8559	2.5298		2.5608	3.1614	5.0219	4.4323	2.1291	1.5335
C13	2.7713	2.7713	2.9007	2.9007	3.5028	3.5028	1.0933	1.0933	2.1659	2.1659	2.5608	2.5608		1.5211	3.2250	2.3790	2.1161	1.5407
C14	3.4331	3.4331	2.9431	2.9431	4.1871	4.1871	2.1274	2.1274	1.0950	1.0950	3.1614	3.1614	1.5211		1.9658	1.4294	3.4818	2.5967
H15	5.1017	5.1017	4.6710	4.6710	6.0795	6.0795	3.4601	3.4601	2.3286	2.3286	5.0219	5.0219	3.2250	1.9658		0.9602	5.3270	4.5344
O16	4.4792	4.4792	4.2707	4.2707	5.4938	5.4938	2.5732	2.5732	2.0774	2.0774	4.4323	4.4323	2.3790	1.4294	0.9602		4.4949	3.8006
H17	2.4987	2.4987	3.0573	3.0573	2.4455	2.4455	2.4161	2.4161	3.8257	3.8257	2.1291	2.1291	2.1161	3.4818	5.3270	4.4949		1.0951
C18	2.1826	2.1826	2.1881	2.1881	2.1747	2.1747	2.1627	2.1627	2.8666	2.8666	1.5335	1.5335	1.5407	2.5967	4.5344	3.8006	1.0951

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	107.765	H1	C12	H6	107.724
H1	C12	C18	111.373	H2	C11	H3	107.765
H2	C11	H5	107.724	H2	C11	C18	111.373
H3	C11	H5	107.208	H3	C11	C18	111.812
H4	C12	H6	107.208	H4	C12	C18	111.812
H5	C11	C18	110.757	H6	C12	C18	110.757
H7	C13	H8	106.389	H7	C13	C14	107.800
H7	C13	C18	109.208	H8	C13	C14	107.800
H8	C13	C18	109.208	H9	C14	H10	107.867
H9	C14	C13	110.721	H9	C14	O16	110.054
H10	C14	C13	110.721	H10	C14	O16	110.054
C11	C18	C12	111.144	C11	C18	C13	112.811
C11	C18	H17	107.007	C12	C18	C13	112.811
C12	C18	H17	107.007	C13	C14	O16	107.435
C13	C18	H17	105.553	C14	C13	C18	116.010
C14	O16	H15	109.127

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	H	0.141
2	H	0.141
3	H	0.149
4	H	0.149
5	H	0.139
6	H	0.139
7	H	0.142
8	H	0.142
9	H	0.141
10	H	0.141
11	C	-0.441
12	C	-0.441
13	C	-0.125
14	C	-0.052
15	H	0.220
16	O	-0.610
17	H	0.114
18	C	-0.092

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

	x	y	z	Total
	-0.181	-1.470	0.000	1.481
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	10.702	-0.941	0.000
y	-0.941	9.996	0.000
z	0.000	0.000	9.928

<r²> (average value of r²) Å²

<r²>	224.995
(<r²>)^1/2	15.000

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

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