CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-272.843528
Energy at 298.15K	-272.856654
Nuclear repulsion energy	255.604687

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 BLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3677	3657	9.36
2	A	3052	3035	19.20
3	A	3028	3011	49.11
4	A	3020	3003	42.88
5	A	3012	2996	35.68
6	A	2967	2951	23.12
7	A	2961	2945	34.39
8	A	2955	2938	45.33
9	A	2937	2921	45.10
10	A	2926	2910	6.17
11	A	2910	2894	49.00
12	A	2868	2852	49.93
13	A	1480	1472	1.77
14	A	1474	1466	4.44
15	A	1470	1462	4.34
16	A	1466	1458	2.53
17	A	1458	1450	4.33
18	A	1447	1439	0.86
19	A	1414	1407	5.33
20	A	1377	1369	0.81
21	A	1364	1356	1.90
22	A	1346	1339	2.64
23	A	1322	1314	3.76
24	A	1294	1287	4.11
25	A	1268	1261	10.18
26	A	1231	1224	6.84
27	A	1217	1210	20.32
28	A	1148	1142	0.50
29	A	1138	1132	3.56
30	A	1091	1085	2.94
31	A	1012	1007	43.18
32	A	1002	997	5.61
33	A	990	984	46.44
34	A	952	947	4.00
35	A	901	896	0.94
36	A	881	876	1.48
37	A	799	795	3.61
38	A	743	739	4.71
39	A	476	474	5.85
40	A	430	428	1.39
41	A	374	372	1.39
42	A	269	267	4.28
43	A	256	254	8.99
44	A	236	234	60.74
45	A	225	223	2.63
46	A	211	209	16.60
47	A	112	112	3.67
48	A	79	79	3.40

Unscaled Zero Point Vibrational Energy (zpe) 35131.3 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 34938.1 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 BLYP/6-31G(2df,p)

A	B	C
0.16176	0.07371	0.05529

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.776	1.707	-0.022
H2	-1.822	1.640	-0.350
H3	-0.772	1.973	1.050
H4	-0.288	2.528	-0.571
O5	-2.115	-0.871	-0.256
H6	-2.613	-1.585	0.176
C7	-0.825	-0.798	0.379
H8	-0.927	-0.619	1.471
H9	-0.275	-1.751	0.250
C10	-0.042	0.367	-0.258
H11	-0.019	0.173	-1.347
C12	2.330	-0.735	-0.186
H13	3.366	-0.575	0.153
H14	1.999	-1.703	0.222
H15	2.350	-0.828	-1.285
C16	1.421	0.432	0.256
H17	1.862	1.379	-0.100
H18	1.415	0.502	1.360

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0987	1.1041	1.1016	2.9149	3.7755	2.5379	2.7684	3.5045	1.5461	2.1639	3.9549	4.7322	4.4033	4.2186	2.5551	2.6599	2.8570
H2	1.0987		1.7816	1.7864	2.5302	3.3624	2.7337	3.0371	3.7753	2.1905	2.5297	4.7869	5.6638	5.1096	4.9374	3.5134	3.7025	3.8341
H3	1.1041	1.7816		1.7801	3.4062	4.1010	2.8521	2.6311	3.8411	2.1959	3.0904	4.2996	4.9413	4.6772	4.8005	2.7951	2.9349	2.6539
H4	1.1016	1.7864	1.7801		3.8720	4.7837	3.5010	3.8059	4.3568	2.1977	2.4941	4.2015	4.8481	4.8745	4.3283	2.8281	2.4834	3.2765
O5	2.9149	2.5302	3.4062	3.8720		0.9719	1.4399	2.1119	2.1015	2.4143	2.5834	4.4481	5.5043	4.2248	4.5826	3.8027	4.5725	4.1179
H6	3.7755	3.3624	4.1010	4.7837	0.9719		1.9641	2.3356	2.3454	3.2568	3.4843	5.0291	6.0640	4.6142	5.2291	4.5105	5.3751	4.6884
C7	2.5379	2.7337	2.8521	3.5010	1.4399	1.9641		1.1113	1.1075	1.5414	2.1384	3.2065	4.2032	2.9699	3.5853	2.5635	3.4918	2.7693
H8	2.7684	3.0371	2.6311	3.8059	2.1119	2.3356	1.1113		1.7882	2.1780	3.0648	3.6568	4.4910	3.3612	4.2874	2.8447	3.7737	2.5986
H9	3.5045	3.7753	3.8411	4.3568	2.1015	2.3454	1.1075	1.7882		2.1898	2.5129	2.8299	3.8272	2.2748	3.1778	2.7634	3.8056	3.0264
C10	1.5461	2.1905	2.1959	2.1977	2.4143	3.2568	1.5414	2.1780	2.1898		1.1063	2.6172	3.5599	2.9465	2.8651	1.5518	2.1627	2.1813
H11	2.1639	2.5297	3.0904	2.4941	2.5834	3.4843	2.1384	3.0648	2.5129	1.1063		2.7729	3.7768	3.1704	2.5726	2.1694	2.5586	3.0803
C12	3.9549	4.7869	4.2996	4.2015	4.4481	5.0291	3.2065	3.6568	2.8299	2.6172	2.7729		1.1016	1.1012	1.1026	1.5443	2.1668	2.1814
H13	4.7322	5.6638	4.9413	4.8481	5.5043	6.0640	4.2032	4.4910	3.8272	3.5599	3.7768	1.1016		1.7733	1.7786	2.1928	2.4781	2.5341
H14	4.4033	5.1096	4.6772	4.8745	4.2248	4.6142	2.9699	3.3612	2.2748	2.9465	3.1704	1.1012	1.7733		1.7776	2.2117	3.1013	2.5484
H15	4.2186	4.9374	4.8005	4.3283	4.5826	5.2291	3.5853	4.2874	3.1778	2.8651	2.5726	1.1026	1.7786	1.7776		2.1968	2.5519	3.1045
C16	2.5551	3.5134	2.7951	2.8281	3.8027	4.5105	2.5635	2.8447	2.7634	1.5518	2.1694	1.5443	2.1928	2.2117	2.1968		1.1040	1.1062
H17	2.6599	3.7025	2.9349	2.4834	4.5725	5.3751	3.4918	3.7737	3.8056	2.1627	2.5586	2.1668	2.4781	3.1013	2.5519	1.1040		1.7609
H18	2.8570	3.8341	2.6539	3.2765	4.1179	4.6884	2.7693	2.5986	3.0264	2.1813	3.0803	2.1814	2.5341	2.5484	3.1045	1.1062	1.7609

picture of 1-Butanol, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	C7	110.572	C1	C10	H11	108.192
C1	C10	C16	111.135	H2	C1	H3	107.959
H2	C1	H4	108.560	H2	C1	C10	110.699
H3	C1	H4	107.611	H3	C1	C10	110.801
H4	C1	C10	111.090	O5	C7	H8	111.095
O5	C7	H9	110.493	O5	C7	C10	108.104
H6	O5	C7	107.455	C7	C10	H11	106.573
C7	C10	C16	111.935	H8	C7	H9	107.400
H8	C7	C10	109.310	H9	C7	C10	110.444
C10	C16	C12	115.406	C10	C16	H17	107.849
C10	C16	H18	109.153	H11	C10	C16	108.228
C12	C16	H17	108.666	C12	C16	H18	109.667
H13	C12	H14	107.230	H13	C12	H15	107.589
H13	C12	C16	110.829	H14	C12	H15	107.526
H14	C12	C16	112.364	H15	C12	C16	111.080
H17	C16	H18	105.638

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.361
2	H	0.115
3	H	0.090
4	H	0.089
5	O	-0.375
6	H	0.266
7	C	-0.079
8	H	0.065
9	H	0.068
10	C	0.105
11	H	0.058
12	C	-0.352
13	H	0.095
14	H	0.103
15	H	0.101
16	C	-0.138
17	H	0.077
18	H	0.074

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

	x	y	z	Total
	0.305	-0.852	0.912	1.284
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.647	2.930	-2.336
y	2.930	-37.802	-1.465
z	-2.336	-1.465	-39.875

Traceless
	x	y	z
x	-0.808	2.930	-2.336
y	2.930	1.959	-1.465
z	-2.336	-1.465	-1.151

Polar
3z²-r²	-2.301
x²-y²	-1.844
xy	2.930
xz	-2.336
yz	-1.465

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

	x	y	z
x	10.280	-0.022	-0.051
y	-0.022	9.292	-0.110
z	-0.051	-0.110	8.071

<r²> (average value of r²) Å²

<r²>	219.883
(<r²>)^1/2	14.828

All results from a given calculation for C₅H₁₂O (1-Butanol, 2-methyl-)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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All results from a given calculation for C5H12O (1-Butanol, 2-methyl-)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₁₂O (1-Butanol, 2-methyl-)