CCCBDB calculation results Page

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

Energy calculated at TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-273.091731
Energy at 298.15K	-273.104971
HF Energy	-273.091731
Nuclear repulsion energy	256.122706

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 TPSSh/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3795	3675	17.72
2	A'	3084	2987	56.19
3	A'	3083	2985	89.57
4	A'	3022	2926	6.30
5	A'	3019	2923	57.53
6	A'	2999	2904	11.32
7	A'	2977	2883	44.22
8	A'	1533	1484	0.66
9	A'	1518	1470	6.12
10	A'	1517	1469	9.70
11	A'	1497	1449	2.42
12	A'	1449	1403	2.85
13	A'	1425	1380	2.90
14	A'	1374	1330	1.14
15	A'	1329	1287	22.69
16	A'	1238	1199	24.15
17	A'	1202	1164	2.82
18	A'	1117	1082	2.85
19	A'	1043	1010	97.61
20	A'	990	958	7.69
21	A'	950	920	10.70
22	A'	791	766	4.57
23	A'	545	528	1.43
24	A'	387	375	6.47
25	A'	311	302	4.28
26	A'	235	227	0.15
27	A'	195	189	1.74
28	A"	3083	2985	25.64
29	A"	3077	2980	2.04
30	A"	3059	2962	51.32
31	A"	3017	2921	53.56
32	A"	3004	2908	17.72
33	A"	1507	1459	0.83
34	A"	1496	1449	0.49
35	A"	1405	1360	5.09
36	A"	1369	1325	2.11
37	A"	1319	1277	0.09
38	A"	1240	1201	0.02
39	A"	1173	1136	4.70
40	A"	996	964	0.11
41	A"	961	930	0.00
42	A"	920	891	0.49
43	A"	784	760	0.05
44	A"	348	337	0.00
45	A"	286	277	99.43
46	A"	223	216	0.87
47	A"	99	96	0.08
48	A"	68	66	7.78

Unscaled Zero Point Vibrational Energy (zpe) 36028.1 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 34886.0 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 TPSSh/cc-pVTZ

A	B	C
0.20062	0.06200	0.05556

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.207	-0.451	2.167
H2	1.207	-0.451	-2.167
H3	0.334	-1.721	-1.302
H4	0.334	-1.721	1.302
H5	2.096	-1.703	-1.292
H6	2.096	-1.703	1.292
H7	0.180	1.491	0.878
H8	0.180	1.491	-0.878
H9	-1.499	-0.343	-0.886
H10	-1.499	-0.343	0.886
C11	1.209	-1.066	-1.264
C12	1.209	-1.066	1.264
C13	0.077	0.846	0.000
C14	-1.339	0.285	0.000
H15	-3.134	1.074	0.000
O16	-2.229	1.399	0.000
H17	2.143	0.376	0.000
C18	1.209	-0.197	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		4.3344	3.7957	1.7677	3.7853	1.7676	2.5470	3.7549	4.0817	2.9962	3.4856	1.0931	2.7668	3.4236	5.0861	4.4633	2.5010	2.1820
H2	4.3344		1.7677	3.7957	1.7676	3.7853	3.7549	2.5470	2.9962	4.0817	1.0931	3.4856	2.7668	3.4236	5.0861	4.4633	2.5010	2.1820
H3	3.7957	1.7677		2.6031	1.7623	3.1360	3.8842	3.2427	2.3304	3.1693	1.0933	2.7882	2.8888	2.9182	4.6400	4.2413	3.0595	2.1866
H4	1.7677	3.7957	2.6031		3.1360	1.7623	3.2427	3.8842	3.1693	2.3304	2.7882	1.0933	2.8888	2.9182	4.6400	4.2413	3.0595	2.1866
H5	3.7853	1.7676	1.7623	3.1360		2.5848	4.3112	3.7479	3.8655	4.4186	1.0930	2.7798	3.4993	4.1742	6.0612	5.4767	2.4484	2.1743
H6	1.7676	3.7853	3.1360	1.7623	2.5848		3.7479	4.3112	4.4186	3.8655	2.7798	1.0930	3.4993	4.1742	6.0612	5.4767	2.4484	2.1743
H7	2.5470	3.7549	3.8842	3.2427	4.3112	3.7479		1.7562	3.0483	2.4859	3.4904	2.7829	1.0944	2.1282	3.4531	2.5648	2.4226	2.1628
H8	3.7549	2.5470	3.2427	3.8842	3.7479	4.3112	1.7562		2.4859	3.0483	2.7829	3.4904	1.0944	2.1282	3.4531	2.5648	2.4226	2.1628
H9	4.0817	2.9962	2.3304	3.1693	3.8655	4.4186	3.0483	2.4859		1.7725	2.8281	3.5324	2.1636	1.0980	2.3378	2.0855	3.8165	2.8529
H10	2.9962	4.0817	3.1693	2.3304	4.4186	3.8655	2.4859	3.0483	1.7725		3.5324	2.8281	2.1636	1.0980	2.3378	2.0855	3.8165	2.8529
C11	3.4856	1.0931	1.0933	2.7882	1.0930	2.7798	3.4904	2.7829	2.8281	3.5324		2.5274	2.5558	3.1485	5.0035	4.4142	2.1325	1.5337
C12	1.0931	3.4856	2.7882	1.0933	2.7798	1.0930	2.7829	3.4904	3.5324	2.8281	2.5274		2.5558	3.1485	5.0035	4.4142	2.1325	1.5337
C13	2.7668	2.7668	2.8888	2.8888	3.4993	3.4993	1.0944	1.0944	2.1636	2.1636	2.5558	2.5558		1.5224	3.2189	2.3707	2.1189	1.5388
C14	3.4236	3.4236	2.9182	2.9182	4.1742	4.1742	2.1282	2.1282	1.0980	1.0980	3.1485	3.1485	1.5224		1.9608	1.4250	3.4828	2.5927
H15	5.0861	5.0861	4.6400	4.6400	6.0612	6.0612	3.4531	3.4531	2.3378	2.3378	5.0035	5.0035	3.2189	1.9608		0.9618	5.3229	4.5248
O16	4.4633	4.4633	4.2413	4.2413	5.4767	5.4767	2.5648	2.5648	2.0855	2.0855	4.4142	4.4142	2.3707	1.4250	0.9618		4.4895	3.7894
H17	2.5010	2.5010	3.0595	3.0595	2.4484	2.4484	2.4226	2.4226	3.8165	3.8165	2.1325	2.1325	2.1189	3.4828	5.3229	4.4895		1.0956
C18	2.1820	2.1820	2.1866	2.1866	2.1743	2.1743	2.1628	2.1628	2.8529	2.8529	1.5337	1.5337	1.5388	2.5927	4.5248	3.7894	1.0956

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	107.899	H1	C12	H6	107.914
H1	C12	C18	111.227	H2	C11	H3	107.899
H2	C11	H5	107.914	H2	C11	C18	111.227
H3	C11	H5	107.433	H3	C11	C18	111.582
H4	C12	H6	107.433	H4	C12	C18	111.582
H5	C11	C18	110.619	H6	C12	C18	110.619
H7	C13	H8	106.707	H7	C13	C14	107.711
H7	C13	C18	109.282	H8	C13	C14	107.711
H8	C13	C18	109.282	H9	C14	H10	107.631
H9	C14	C13	110.260	H9	C14	O16	110.834
H10	C14	C13	110.260	H10	C14	O16	110.834
C11	C18	C12	110.959	C11	C18	C13	112.575
C11	C18	H17	107.221	C12	C18	C13	112.575
C12	C18	H17	107.221	C13	C14	O16	107.046
C13	C18	H17	105.861	C14	C13	C18	115.768
C14	O16	H15	108.921

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	H	0.069
2	H	0.069
3	H	0.061
4	H	0.061
5	H	0.067
6	H	0.067
7	H	0.058
8	H	0.058
9	H	0.036
10	H	0.036
11	C	-0.219
12	C	-0.219
13	C	-0.085
14	C	0.061
15	H	0.194
16	O	-0.346
17	H	0.057
18	C	-0.024

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

	x	y	z	Total
	-0.276	-1.340	0.000	1.368
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	10.472	-0.862	0.000
y	-0.862	9.599	0.000
z	0.000	0.000	9.504

<r²> (average value of r²) Å²

<r²>	223.761
(<r²>)^1/2	14.959

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

using model chemistry: TPSSh/cc-pVTZ

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: TPSSh/cc-pVTZ

States and conformations

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