CCCBDB calculation results Page

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

Energy calculated at B1B95/CEP-31G

	hartrees
Energy at 0K	-51.280000
Energy at 298.15K	-51.293185
Nuclear repulsion energy	147.617527

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 B1B95/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3766	3606	6.80
2	A	3173	3038	30.62
3	A	3158	3023	105.67
4	A	3152	3018	67.49
5	A	3145	3011	64.87
6	A	3109	2977	35.51
7	A	3089	2957	86.33
8	A	3072	2942	25.26
9	A	3061	2930	16.77
10	A	3053	2924	75.07
11	A	3051	2921	11.97
12	A	3018	2890	70.72
13	A	1520	1455	1.97
14	A	1515	1450	13.81
15	A	1512	1448	11.32
16	A	1504	1441	13.96
17	A	1499	1436	8.38
18	A	1492	1428	5.08
19	A	1449	1387	0.92
20	A	1421	1361	13.30
21	A	1410	1350	15.59
22	A	1393	1334	0.06
23	A	1364	1306	1.19
24	A	1327	1270	0.72
25	A	1292	1237	6.49
26	A	1256	1202	0.47
27	A	1238	1186	19.68
28	A	1196	1145	3.75
29	A	1168	1118	2.23
30	A	1130	1082	14.12
31	A	1070	1024	0.12
32	A	1060	1015	43.51
33	A	1018	975	71.56
34	A	982	941	9.66
35	A	933	893	2.57
36	A	927	888	2.91
37	A	833	797	5.61
38	A	764	732	9.60
39	A	482	461	7.66
40	A	433	414	1.98
41	A	372	356	2.75
42	A	285	273	164.76
43	A	248	238	9.02
44	A	234	224	6.76
45	A	215	206	1.51
46	A	212	203	1.53
47	A	112	107	6.80
48	A	66	64	4.61

Unscaled Zero Point Vibrational Energy (zpe) 36386.9 cm^-1
Scaled (by 0.9575) Zero Point Vibrational Energy (zpe) 34840.5 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 B1B95/CEP-31G

A	B	C
0.16258	0.07408	0.05546

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

Geometric Data calculated at B1B95/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.795	1.694	-0.009
H2	-1.843	1.613	-0.331
H3	-0.783	1.936	1.069
H4	-0.323	2.532	-0.548
O5	-2.119	-0.867	-0.232
H6	-2.629	-1.623	0.124
C7	-0.789	-0.805	0.371
H8	-0.866	-0.641	1.464
H9	-0.248	-1.753	0.195
C10	-0.040	0.372	-0.278
H11	-0.022	0.186	-1.366
C12	2.320	-0.738	-0.171
H13	3.367	-0.565	0.129
H14	1.996	-1.681	0.300
H15	2.303	-0.885	-1.264
C16	1.422	0.456	0.237
H17	1.866	1.386	-0.157
H18	1.416	0.563	1.338

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0992	1.1047	1.1026	2.8913	3.7919	2.5278	2.7616	3.4961	1.5460	2.1706	3.9548	4.7369	4.3894	4.2212	2.5513	2.6828	2.8252
H2	1.0992		1.7853	1.7895	2.4968	3.3602	2.7293	3.0421	3.7614	2.1894	2.5339	4.7830	5.6648	5.0965	4.9286	3.5102	3.7198	3.8088
H3	1.1047	1.7853		1.7832	3.3663	4.1185	2.8285	2.6080	3.8286	2.1934	3.0932	4.2790	4.9349	4.6247	4.7871	2.7828	2.9701	2.6061
H4	1.1026	1.7895	1.7832		3.8574	4.7990	3.4930	3.7963	4.3501	2.1958	2.5029	4.2214	4.8645	4.8828	4.3686	2.8239	2.5016	3.2340
O5	2.8913	2.4968	3.3663	3.8574		0.9785	1.4614	2.1209	2.1137	2.4206	2.6063	4.4412	5.5058	4.2276	4.5403	3.8091	4.5785	4.1238
H6	3.7919	3.3602	4.1185	4.7990	0.9785		2.0281	2.4224	2.3852	3.2925	3.5053	5.0358	6.0880	4.6279	5.1756	4.5544	5.4163	4.7552
C7	2.5278	2.7293	2.8285	3.4930	1.4614	2.0281		1.1087	1.1055	1.5386	2.1423	3.1566	4.1697	2.9197	3.4981	2.5491	3.4831	2.7696
H8	2.7616	3.0421	2.6080	3.7963	2.1209	2.4224	1.1087		1.7978	2.1779	3.0676	3.5827	4.4393	3.2601	4.1888	2.8188	3.7690	2.5834
H9	3.4961	3.7614	3.8286	4.3501	2.1137	2.3852	1.1055	1.7978		2.1868	2.5001	2.7858	3.8058	2.2472	3.0640	2.7697	3.8015	3.0728
C10	1.5460	2.1894	2.1934	2.1958	2.4206	3.2925	1.5386	2.1779	2.1868		1.1045	2.6097	3.5561	2.9474	2.8352	1.5523	2.1625	2.1833
H11	2.1706	2.5339	3.0932	2.5029	2.6063	3.5053	2.1423	3.0676	2.5001	1.1045		2.7872	3.7794	3.2142	2.5616	2.1749	2.5429	3.0861
C12	3.9548	4.7830	4.2790	4.2214	4.4412	5.0358	3.1566	3.5827	2.7858	2.6097	2.7872		1.1023	1.1026	1.1033	1.5480	2.1719	2.1875
H13	4.7369	5.6648	4.9349	4.8645	5.5058	6.0880	4.1697	4.4393	3.8058	3.5561	3.7794	1.1023		1.7760	1.7819	2.1986	2.4780	2.5571
H14	4.3894	5.0965	4.6247	4.8828	4.2276	4.6279	2.9197	3.2601	2.2472	2.9474	3.2142	1.1026	1.7760		1.7810	2.2126	3.1034	2.5392
H15	4.2212	4.9286	4.7871	4.3686	4.5403	5.1756	3.4981	4.1888	3.0640	2.8352	2.5616	1.1033	1.7819	1.7810		2.1968	2.5639	3.1070
C16	2.5513	3.5102	2.7828	2.8239	3.8091	4.5544	2.5491	2.8188	2.7697	1.5523	2.1749	1.5480	2.1986	2.2126	2.1968		1.1041	1.1061
H17	2.6828	3.7198	2.9701	2.5016	4.5785	5.4163	3.4831	3.7690	3.8015	2.1625	2.5429	2.1719	2.4780	3.1034	2.5639	1.1041		1.7655
H18	2.8252	3.8088	2.6061	3.2340	4.1238	4.7552	2.7696	2.5834	3.0728	2.1833	3.0861	2.1875	2.5571	2.5392	3.1070	1.1061	1.7655

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	110.068	C1	C10	H11	108.814
C1	C10	C16	110.863	H2	C1	H3	108.201
H2	C1	H4	108.731	H2	C1	C10	110.584
H3	C1	H4	107.769	H3	C1	C10	110.573
H4	C1	C10	110.888	O5	C7	H8	110.470
O5	C7	H9	110.088	O5	C7	C10	107.550
H6	O5	C7	110.897	C7	C10	H11	107.149
C7	C10	C16	111.114	H8	C7	H9	108.571
H8	C7	C10	109.637	H9	C7	C10	110.526
C10	C16	C12	114.652	C10	C16	H17	107.795
C10	C16	H18	109.275	H11	C10	C16	108.722
C12	C16	H17	108.807	C12	C16	H18	109.901
H13	C12	H14	107.312	H13	C12	H15	107.782
H13	C12	C16	110.989	H14	C12	H15	107.685
H14	C12	C16	112.092	H15	C12	C16	110.788
H17	C16	H18	106.038

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.475
2	H	0.204
3	H	0.112
4	H	0.139
5	O	-0.446
6	H	0.332
7	C	-0.327
8	H	0.126
9	H	0.149
10	C	0.059
11	H	0.140
12	C	-0.426
13	H	0.164
14	H	0.120
15	H	0.135
16	C	-0.263
17	H	0.137
18	H	0.119

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

	x	y	z	Total
	0.749	-1.226	1.248	1.903
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.148	3.681	-2.981
y	3.681	-36.381	-1.715
z	-2.981	-1.715	-39.284

Traceless
	x	y	z
x	-2.315	3.681	-2.981
y	3.681	3.335	-1.715
z	-2.981	-1.715	-1.020

Polar
3z²-r²	-2.040
x²-y²	-3.767
xy	3.681
xz	-2.981
yz	-1.715

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

	x	y	z
x	9.127	-0.040	-0.020
y	-0.040	8.347	-0.135
z	-0.020	-0.135	7.149

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G

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, 2-methyl-)

using model chemistry: B1B95/CEP-31G

States and conformations

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