CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-272.841378
Energy at 298.15K	-272.854488
Nuclear repulsion energy	253.602921

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'	3672	3652	7.03
2	A'	3020	3003	54.11
3	A'	3019	3003	77.72
4	A'	2958	2942	6.47
5	A'	2950	2934	50.23
6	A'	2922	2906	15.99
7	A'	2888	2872	50.01
8	A'	1488	1480	1.36
9	A'	1474	1465	3.90
10	A'	1472	1464	5.85
11	A'	1450	1442	1.83
12	A'	1415	1407	4.63
13	A'	1386	1379	1.38
14	A'	1339	1332	3.13
15	A'	1292	1285	25.11
16	A'	1214	1208	21.06
17	A'	1168	1161	3.38
18	A'	1095	1089	2.35
19	A'	1006	1000	82.57
20	A'	960	955	5.52
21	A'	920	915	14.38
22	A'	769	764	4.47
23	A'	539	536	1.21
24	A'	390	388	5.35
25	A'	313	312	4.33
26	A'	238	236	0.24
27	A'	200	199	1.47
28	A"	3018	3001	24.66
29	A"	3013	2996	0.48
30	A"	2986	2970	45.90
31	A"	2953	2937	38.55
32	A"	2909	2893	45.25
33	A"	1461	1453	0.43
34	A"	1450	1442	0.39
35	A"	1364	1356	2.07
36	A"	1330	1323	4.21
37	A"	1281	1274	0.24
38	A"	1206	1199	0.00
39	A"	1142	1135	4.64
40	A"	969	964	0.05
41	A"	939	934	0.03
42	A"	904	899	0.49
43	A"	774	769	0.01
44	A"	352	350	0.00
45	A"	261	259	89.40
46	A"	221	220	2.43
47	A"	101	100	0.27
48	A"	66	66	7.69

Unscaled Zero Point Vibrational Energy (zpe) 35127.3 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 34934.1 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
0.19712	0.06062	0.05429

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.224	-0.476	2.188
H2	1.224	-0.476	-2.188
H3	0.327	-1.749	-1.327
H4	0.327	-1.749	1.327
H5	2.102	-1.748	-1.305
H6	2.102	-1.748	1.305
H7	0.197	1.498	0.883
H8	0.197	1.498	-0.883
H9	-1.538	-0.321	-0.893
H10	-1.538	-0.321	0.893
C11	1.214	-1.096	-1.277
C12	1.214	-1.096	1.277
C13	0.083	0.846	0.000
C14	-1.358	0.311	0.000
H15	-3.144	1.126	0.000
O16	-2.230	1.457	0.000
H17	2.161	0.350	0.000
C18	1.214	-0.221	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		4.3767	3.8453	1.7800	3.8200	1.7802	2.5791	3.7928	4.1409	3.0550	3.5208	1.1021	2.7995	3.4750	5.1412	4.5226	2.5193	2.2031
H2	4.3767		1.7800	3.8453	1.7802	3.8200	3.7928	2.5791	3.0550	4.1409	1.1021	3.5208	2.7995	3.4750	5.1412	4.5226	2.5193	2.2031
H3	3.8453	1.7800		2.6545	1.7743	3.1743	3.9302	3.2797	2.3892	3.2322	1.1024	2.8278	2.9249	2.9743	4.6985	4.3106	3.0868	2.2094
H4	1.7800	3.8453	2.6545		3.1743	1.7743	3.2797	3.9302	3.2322	2.3892	2.8278	1.1024	2.9249	2.9743	4.6985	4.3106	3.0868	2.2094
H5	3.8200	1.7802	1.7743	3.1743		2.6100	4.3533	3.7868	3.9310	4.4847	1.1020	2.8075	3.5362	4.2321	6.1216	5.5439	2.4712	2.1958
H6	1.7802	3.8200	3.1743	1.7743	2.6100		3.7868	4.3533	4.4847	3.9310	2.8075	1.1020	3.5362	4.2321	6.1216	5.5439	2.4712	2.1958
H7	2.5791	3.7928	3.9302	3.2797	4.3533	3.7868		1.7669	3.0778	2.5137	3.5254	2.8133	1.1039	2.1463	3.4754	2.5827	2.4402	2.1840
H8	3.7928	2.5791	3.2797	3.9302	3.7868	4.3533	1.7669		2.5137	3.0778	2.8133	3.5254	1.1039	2.1463	3.4754	2.5827	2.4402	2.1840
H9	4.1409	3.0550	2.3892	3.2322	3.9310	4.4847	3.0778	2.5137		1.7853	2.8845	3.5890	2.1877	1.1085	2.3385	2.1066	3.8637	2.8947
H10	3.0550	4.1409	3.2322	2.3892	4.4847	3.9310	2.5137	3.0778	1.7853		3.5890	2.8845	2.1877	1.1085	2.3385	2.1066	3.8637	2.8947
C11	3.5208	1.1021	1.1024	2.8278	1.1020	2.8075	3.5254	2.8133	2.8845	3.5890		2.5547	2.5844	3.1975	5.0551	4.4727	2.1488	1.5479
C12	1.1021	3.5208	2.8278	1.1024	2.8075	1.1020	2.8133	3.5254	3.5890	2.8845	2.5547		2.5844	3.1975	5.0551	4.4727	2.1488	1.5479
C13	2.7995	2.7995	2.9249	2.9249	3.5362	3.5362	1.1039	1.1039	2.1877	2.1877	2.5844	2.5844		1.5370	3.2387	2.3920	2.1361	1.5549
C14	3.4750	3.4750	2.9743	2.9743	4.2321	4.2321	2.1463	2.1463	1.1085	1.1085	3.1975	3.1975	1.5370		1.9628	1.4400	3.5189	2.6263
H15	5.1412	5.1412	4.6985	4.6985	6.1216	6.1216	3.4754	3.4754	2.3385	2.3385	5.0551	5.0551	3.2387	1.9628		0.9723	5.3608	4.5610
O16	4.5226	4.5226	4.3106	4.3106	5.5439	5.5439	2.5827	2.5827	2.1066	2.1066	4.4727	4.4727	2.3920	1.4400	0.9723		4.5278	3.8308
H17	2.5193	2.5193	3.0868	3.0868	2.4712	2.4712	2.4402	2.4402	3.8637	3.8637	2.1488	2.1488	2.1361	3.5189	5.3608	4.5278		1.1058
C18	2.2031	2.2031	2.2094	2.2094	2.1958	2.1958	2.1840	2.1840	2.8947	2.8947	1.5479	1.5479	1.5549	2.6263	4.5610	3.8308	1.1058

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	107.690	H1	C12	H6	107.735
H1	C12	C18	111.368	H2	C11	H3	107.690
H2	C11	H5	107.735	H2	C11	C18	111.368
H3	C11	H5	107.197	H3	C11	C18	111.852
H4	C12	H6	107.197	H4	C12	C18	111.852
H5	C11	C18	110.794	H6	C12	C18	110.794
H7	C13	H8	106.320	H7	C13	C14	107.597
H7	C13	C18	109.285	H8	C13	C14	107.597
H8	C13	C18	109.285	H9	C14	H10	107.274
H9	C14	C13	110.529	H9	C14	O16	110.830
H10	C14	C13	110.529	H10	C14	O16	110.830
C11	C18	C12	111.225	C11	C18	C13	112.806
C11	C18	H17	106.961	C12	C18	C13	112.806
C12	C18	H17	106.961	C13	C14	O16	106.885
C13	C18	H17	105.562	C14	C13	C18	116.297
C14	O16	H15	107.319

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.095
2	H	0.095
3	H	0.099
4	H	0.099
5	H	0.093
6	H	0.093
7	H	0.081
8	H	0.081
9	H	0.071
10	H	0.071
11	C	-0.346
12	C	-0.346
13	C	-0.133
14	C	-0.077
15	H	0.264
16	O	-0.373
17	H	0.054
18	C	0.077

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

	x	y	z	Total
	-0.335	-1.208	0.000	1.254
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.889	2.287	0.000
y	2.287	-43.243	0.000
z	0.000	0.000	-40.190

Traceless
	x	y	z
x	6.828	2.287	0.000
y	2.287	-5.703	0.000
z	0.000	0.000	-1.124

Polar
3z²-r²	-2.249
x²-y²	8.354
xy	2.287
xz	0.000
yz	0.000

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

	x	y	z
x	9.887	-0.883	0.000
y	-0.883	8.870	0.000
z	0.000	0.000	8.784

<r²> (average value of r²) Å²

<r²>	227.997
(<r²>)^1/2	15.100

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

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

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

States and conformations

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