CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-272.660551
Energy at 298.15K	-272.673763
Nuclear repulsion energy	255.133899

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3673	3634	3.69
2	A'	3033	3002	58.97
3	A'	3031	3000	88.54
4	A'	2965	2935	0.86
5	A'	2962	2931	64.26
6	A'	2940	2910	12.11
7	A'	2899	2868	56.59
8	A'	1489	1474	0.27
9	A'	1480	1465	9.43
10	A'	1477	1461	15.49
11	A'	1451	1436	2.81
12	A'	1425	1410	2.18
13	A'	1385	1370	5.66
14	A'	1337	1323	0.52
15	A'	1301	1288	37.87
16	A'	1223	1211	21.82
17	A'	1173	1161	4.94
18	A'	1099	1088	1.44
19	A'	1031	1021	92.65
20	A'	978	967	6.08
21	A'	939	929	13.07
22	A'	788	780	5.56
23	A'	544	538	1.30
24	A'	394	390	6.97
25	A'	317	314	5.41
26	A'	238	236	0.07
27	A'	203	200	2.21
28	A"	3031	3000	24.08
29	A"	3025	2994	3.11
30	A"	3002	2971	48.46
31	A"	2960	2929	46.85
32	A"	2925	2894	44.22
33	A"	1466	1451	1.64
34	A"	1453	1438	0.60
35	A"	1365	1351	11.90
36	A"	1331	1317	1.00
37	A"	1289	1275	0.23
38	A"	1217	1204	0.08
39	A"	1146	1134	4.69
40	A"	982	971	0.47
41	A"	941	931	0.00
42	A"	904	895	0.88
43	A"	776	768	0.04
44	A"	358	354	0.47
45	A"	308	305	122.82
46	A"	224	221	0.82
47	A"	98	97	0.02
48	A"	67	66	9.24

Unscaled Zero Point Vibrational Energy (zpe) 35320.1 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 34952.7 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/6-311G*

A	B	C
0.19945	0.06159	0.05518

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.202	-0.463	2.180
H2	1.202	-0.463	-2.180
H3	0.330	-1.746	-1.309
H4	0.330	-1.746	1.309
H5	2.102	-1.723	-1.305
H6	2.102	-1.723	1.305
H7	0.186	1.497	0.883
H8	0.186	1.497	-0.883
H9	-1.518	-0.332	-0.895
H10	-1.518	-0.332	0.895
C11	1.207	-1.080	-1.267
C12	1.207	-1.080	1.267
C13	0.080	0.842	0.000
C14	-1.344	0.300	0.000
H15	-3.133	1.094	0.000
O16	-2.222	1.432	0.000
H17	2.153	0.363	0.000
C18	1.207	-0.211	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		4.3601	3.8178	1.7790	3.8130	1.7785	2.5608	3.7758	4.1068	3.0105	3.5016	1.1021	2.7778	3.4369	5.0957	4.4790	2.5183	2.1946
H2	4.3601		1.7790	3.8178	1.7785	3.8130	3.7758	2.5608	3.0105	4.1068	1.1021	3.5016	2.7778	3.4369	5.0957	4.4790	2.5183	2.1946
H3	3.8178	1.7790		2.6171	1.7723	3.1574	3.9168	3.2742	2.3631	3.2043	1.1024	2.8011	2.9111	2.9491	4.6656	4.2801	3.0800	2.1997
H4	1.7790	3.8178	2.6171		3.1574	1.7723	3.2742	3.9168	3.2043	2.3631	2.8011	1.1024	2.9111	2.9491	4.6656	4.2801	3.0800	2.1997
H5	3.8130	1.7785	1.7723	3.1574		2.6091	4.3385	3.7704	3.8991	4.4579	1.1019	2.7973	3.5173	4.2027	6.0860	5.5086	2.4607	2.1879
H6	1.7785	3.8130	3.1574	1.7723	2.6091		3.7704	4.3385	4.4579	3.8991	2.7973	1.1019	3.5173	4.2027	6.0860	5.5086	2.4607	2.1879
H7	2.5608	3.7758	3.9168	3.2742	4.3385	3.7704		1.7657	3.0671	2.4995	3.5082	2.7989	1.1043	2.1338	3.4582	2.5652	2.4364	2.1774
H8	3.7758	2.5608	3.2742	3.9168	3.7704	4.3385	1.7657		2.4995	3.0671	2.7989	3.5082	1.1043	2.1338	3.4582	2.5652	2.4364	2.1774
H9	4.1068	3.0105	2.3631	3.2043	3.8991	4.4579	3.0671	2.4995		1.7896	2.8504	3.5579	2.1748	1.1089	2.3329	2.0990	3.8418	2.8707
H10	3.0105	4.1068	3.2043	2.3631	4.4579	3.8991	2.4995	3.0671	1.7896		3.5579	2.8504	2.1748	1.1089	2.3329	2.0990	3.8418	2.8707
C11	3.5016	1.1021	1.1024	2.8011	1.1019	2.7973	3.5082	2.7989	2.8504	3.5579		2.5336	2.5639	3.1649	5.0171	4.4354	2.1408	1.5363
C12	1.1021	3.5016	2.8011	1.1024	2.7973	1.1019	2.7989	3.5082	3.5579	2.8504	2.5336		2.5639	3.1649	5.0171	4.4354	2.1408	1.5363
C13	2.7778	2.7778	2.9111	2.9111	3.5173	3.5173	1.1043	1.1043	2.1748	2.1748	2.5639	2.5639		1.5230	3.2225	2.3754	2.1285	1.5434
C14	3.4369	3.4369	2.9491	2.9491	4.2027	4.2027	2.1338	2.1338	1.1089	1.1089	3.1649	3.1649	1.5230		1.9578	1.4326	3.4975	2.6016
H15	5.0957	5.0957	4.6656	4.6656	6.0860	6.0860	3.4582	3.4582	2.3329	2.3329	5.0171	5.0171	3.2225	1.9578		0.9722	5.3367	4.5324
O16	4.4790	4.4790	4.2801	4.2801	5.5086	5.5086	2.5652	2.5652	2.0990	2.0990	4.4354	4.4354	2.3754	1.4326	0.9722		4.5036	3.8022
H17	2.5183	2.5183	3.0800	3.0800	2.4607	2.4607	2.4364	2.4364	3.8418	3.8418	2.1408	2.1408	2.1285	3.4975	5.3367	4.5036		1.1066
C18	2.1946	2.1946	2.1997	2.1997	2.1879	2.1879	2.1774	2.1774	2.8707	2.8707	1.5363	1.5363	1.5434	2.6016	4.5324	3.8022	1.1066

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	107.602	H1	C12	H6	107.598
H1	C12	C18	111.505	H2	C11	H3	107.602
H2	C11	H5	107.598	H2	C11	C18	111.505
H3	C11	H5	107.031	H3	C11	C18	111.892
H4	C12	H6	107.031	H4	C12	C18	111.892
H5	C11	C18	110.983	H6	C12	C18	110.983
H7	C13	H8	106.154	H7	C13	C14	107.540
H7	C13	C18	109.528	H8	C13	C14	107.540
H8	C13	C18	109.528	H9	C14	H10	107.595
H9	C14	C13	110.459	H9	C14	O16	110.715
H10	C14	C13	110.459	H10	C14	O16	110.715
C11	C18	C12	111.092	C11	C18	C13	112.717
C11	C18	H17	107.072	C12	C18	C13	112.717
C12	C18	H17	107.072	C13	C14	O16	106.927
C13	C18	H17	105.694	C14	C13	C18	116.081
C14	O16	H15	107.458

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)

Number	Element	Mulliken
1	H	0.216
2	H	0.216
3	H	0.207
4	H	0.207
5	H	0.216
6	H	0.216
7	H	0.218
8	H	0.218
9	H	0.189
10	H	0.189
11	C	-0.630
12	C	-0.630
13	C	-0.437
14	C	-0.201
15	H	0.375
16	O	-0.538
17	H	0.211
18	C	-0.245

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

	x	y	z	Total
	-0.489	-1.379	0.000	1.463
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.649	2.540	0.000
y	2.540	-44.513	0.000
z	0.000	0.000	-40.928

Traceless
	x	y	z
x	8.071	2.540	0.000
y	2.540	-6.724	0.000
z	0.000	0.000	-1.347

Polar
3z²-r²	-2.694
x²-y²	9.863
xy	2.540
xz	0.000
yz	0.000

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

	x	y	z
x	10.111	-0.789	0.000
y	-0.789	9.274	0.000
z	0.000	0.000	9.118

<r²> (average value of r²) Å²

<r²>	225.377
(<r²>)^1/2	15.013

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

using model chemistry: PBEPBE/6-311G*

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/6-311G*

States and conformations

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