CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-272.923420
Energy at 298.15K
HF Energy	-272.923420
Nuclear repulsion energy	256.409595

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3931	3744	34.85
2	A'	3131	2983	49.27
3	A'	3130	2981	87.72
4	A'	3068	2922	37.92
5	A'	3052	2907	9.83
6	A'	3051	2906	32.09
7	A'	3018	2875	45.92
8	A'	1526	1454	0.46
9	A'	1519	1447	16.37
10	A'	1518	1446	11.76
11	A'	1496	1425	1.79
12	A'	1461	1391	3.29
13	A'	1438	1370	6.81
14	A'	1382	1317	2.06
15	A'	1352	1288	23.77
16	A'	1251	1192	31.44
17	A'	1218	1160	5.39
18	A'	1140	1086	0.45
19	A'	1094	1042	111.95
20	A'	1013	965	2.59
21	A'	971	925	11.36
22	A'	813	775	5.13
23	A'	571	544	1.52
24	A'	416	396	6.41
25	A'	335	320	5.91
26	A'	256	244	0.03
27	A'	220	210	2.97
28	A"	3129	2981	24.57
29	A"	3125	2977	1.38
30	A"	3114	2966	41.12
31	A"	3059	2914	57.47
32	A"	3046	2902	20.67
33	A"	1506	1434	1.55
34	A"	1497	1426	0.74
35	A"	1422	1354	13.59
36	A"	1376	1311	0.16
37	A"	1327	1264	0.12
38	A"	1254	1195	0.02
39	A"	1183	1127	4.35
40	A"	1010	962	0.31
41	A"	977	931	0.04
42	A"	939	895	0.62
43	A"	789	752	0.01
44	A"	373	355	0.00
45	A"	279	266	129.43
46	A"	237	225	2.31
47	A"	103	98	0.03
48	A"	53i	50i	11.51

Unscaled Zero Point Vibrational Energy (zpe) 36530.2 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 34798.7 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 wB97X-D/cc-pVDZ

A	B	C
0.20057	0.06227	0.05584

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.191	-0.466	2.171
H2	1.191	-0.466	-2.171
H3	0.338	-1.747	-1.294
H4	0.338	-1.747	1.294
H5	2.100	-1.712	-1.301
H6	2.100	-1.712	1.301
H7	0.192	1.491	0.879
H8	0.192	1.491	-0.879
H9	-1.521	-0.316	-0.889
H10	-1.521	-0.316	0.889
C11	1.206	-1.080	-1.264
C12	1.206	-1.080	1.264
C13	0.083	0.844	0.000
C14	-1.340	0.304	0.000
H15	-3.131	1.106	0.000
O16	-2.224	1.422	0.000
H17	2.147	0.357	0.000
C18	1.206	-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		4.3422	3.7918	1.7713	3.7993	1.7707	2.5492	3.7588	4.0911	3.0032	3.4896	1.0954	2.7668	3.4224	5.0859	4.4650	2.5108	2.1861
H2	4.3422		1.7713	3.7918	1.7707	3.7993	3.7588	2.5492	3.0032	4.0911	1.0954	3.4896	2.7668	3.4224	5.0859	4.4650	2.5108	2.1861
H3	3.7918	1.7713		2.5887	1.7630	3.1376	3.9021	3.2677	2.3797	3.2038	1.0958	2.7830	2.9070	2.9488	4.6741	4.2748	3.0616	2.1887
H4	1.7713	3.7918	2.5887		3.1376	1.7630	3.2677	3.9021	3.2038	2.3797	2.7830	1.0958	2.9070	2.9488	4.6741	4.2748	3.0616	2.1887
H5	3.7993	1.7707	1.7630	3.1376		2.6022	4.3185	3.7520	3.9021	4.4555	1.0951	2.7889	3.5056	4.1942	6.0828	5.4960	2.4439	2.1782
H6	1.7707	3.7993	3.1376	1.7630	2.6022		3.7520	4.3185	4.4555	3.9021	2.7889	1.0951	3.5056	4.1942	6.0828	5.4960	2.4439	2.1782
H7	2.5492	3.7588	3.9021	3.2677	4.3185	3.7520		1.7572	3.0533	2.4899	3.4972	2.7907	1.0967	2.1279	3.4589	2.5713	2.4250	2.1673
H8	3.7588	2.5492	3.2677	3.9021	3.7520	4.3185	1.7572		2.4899	3.0533	2.7907	3.4972	1.0967	2.1279	3.4589	2.5713	2.4250	2.1673
H9	4.0911	3.0032	2.3797	3.2038	3.9021	4.4555	3.0533	2.4899		1.7774	2.8566	3.5572	2.1700	1.0988	2.3255	2.0749	3.8331	2.8702
H10	3.0032	4.0911	3.2038	2.3797	4.4555	3.9021	2.4899	3.0533	1.7774		3.5572	2.8566	2.1700	1.0988	2.3255	2.0749	3.8331	2.8702
C11	3.4896	1.0954	1.0958	2.7830	1.0951	2.7889	3.4972	2.7907	2.8566	3.5572		2.5281	2.5611	3.1620	5.0192	4.4296	2.1321	1.5341
C12	1.0954	3.4896	2.7830	1.0958	2.7889	1.0951	2.7907	3.4972	3.5572	2.8566	2.5281		2.5611	3.1620	5.0192	4.4296	2.1321	1.5341
C13	2.7668	2.7668	2.9070	2.9070	3.5056	3.5056	1.0967	1.0967	2.1700	2.1700	2.5611	2.5611		1.5225	3.2255	2.3785	2.1200	1.5404
C14	3.4224	3.4224	2.9488	2.9488	4.1942	4.1942	2.1279	2.1279	1.0988	1.0988	3.1620	3.1620	1.5225		1.9626	1.4247	3.4873	2.5981
H15	5.0859	5.0859	4.6741	4.6741	6.0828	6.0828	3.4589	3.4589	2.3255	2.3255	5.0192	5.0192	3.2255	1.9626		0.9610	5.3311	4.5332
O16	4.4650	4.4650	4.2748	4.2748	5.4960	5.4960	2.5713	2.5713	2.0749	2.0749	4.4296	4.4296	2.3785	1.4247	0.9610		4.4983	3.7987
H17	2.5108	2.5108	3.0616	3.0616	2.4439	2.4439	2.4250	2.4250	3.8331	3.8331	2.1321	2.1321	2.1200	3.4873	5.3311	4.4983		1.0982
C18	2.1861	2.1861	2.1887	2.1887	2.1782	2.1782	2.1673	2.1673	2.8702	2.8702	1.5341	1.5341	1.5404	2.5981	4.5332	3.7987	1.0982

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	107.877	H1	C12	H6	107.869
H1	C12	C18	111.389	H2	C11	H3	107.877
H2	C11	H5	107.869	H2	C11	C18	111.389
H3	C11	H5	107.170	H3	C11	C18	111.571
H4	C12	H6	107.170	H4	C12	C18	111.571
H5	C11	C18	110.777	H6	C12	C18	110.777
H7	C13	H8	106.477	H7	C13	C14	107.555
H7	C13	C18	109.390	H8	C13	C14	107.555
H8	C13	C18	109.390	H9	C14	H10	107.960
H9	C14	C13	110.717	H9	C14	O16	109.944
H10	C14	C13	110.717	H10	C14	O16	109.944
C11	C18	C12	110.968	C11	C18	C13	112.820
C11	C18	H17	107.022	C12	C18	C13	112.820
C12	C18	H17	107.022	C13	C14	O16	107.567
C13	C18	H17	105.701	C14	C13	C18	116.044
C14	O16	H15	109.155

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	H	0.155
2	H	0.155
3	H	0.148
4	H	0.148
5	H	0.155
6	H	0.155
7	H	0.162
8	H	0.162
9	H	0.128
10	H	0.128
11	C	-0.538
12	C	-0.538
13	C	-0.325
14	C	-0.091
15	H	0.354
16	O	-0.548
17	H	0.147
18	C	0.044

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

	x	y	z	Total
	-0.220	-1.624	0.000	1.639
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.917	3.319	0.000
y	3.319	-44.672	0.000
z	0.000	0.000	-40.674

Traceless
	x	y	z
x	7.756	3.319	0.000
y	3.319	-6.877	0.000
z	0.000	0.000	-0.879

Polar
3z²-r²	-1.758
x²-y²	9.755
xy	3.319
xz	0.000
yz	0.000

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

	x	y	z
x	9.834	-0.744	0.000
y	-0.744	9.288	0.000
z	0.000	0.000	9.194

<r²> (average value of r²) Å²

<r²>	223.225
(<r²>)^1/2	14.941

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

using model chemistry: wB97X-D/cc-pVDZ

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: wB97X-D/cc-pVDZ

States and conformations

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