CCCBDB calculation results Page

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

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-272.834403
Energy at 298.15K	-272.847582
Nuclear repulsion energy	256.854796

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3838	3689	26.61
2	A'	3134	3012	41.77
3	A'	3129	3008	67.26
4	A'	3053	2934	21.65
5	A'	3048	2930	37.51
6	A'	3034	2916	11.12
7	A'	2985	2870	50.83
8	A'	1499	1440	1.43
9	A'	1475	1417	5.92
10	A'	1470	1413	11.14
11	A'	1462	1405	1.35
12	A'	1443	1387	2.94
13	A'	1393	1339	2.95
14	A'	1353	1300	1.71
15	A'	1334	1282	32.10
16	A'	1242	1194	27.31
17	A'	1198	1152	5.34
18	A'	1125	1081	7.38
19	A'	1091	1048	92.34
20	A'	1005	966	3.73
21	A'	967	930	9.11
22	A'	815	783	4.68
23	A'	551	530	1.29
24	A'	391	376	6.63
25	A'	316	304	4.24
26	A'	236	227	0.48
27	A'	179	172	1.24
28	A"	3133	3011	16.32
29	A"	3125	3004	3.02
30	A"	3097	2977	41.15
31	A"	3046	2928	43.74
32	A"	3019	2902	40.89
33	A"	1459	1402	0.65
34	A"	1450	1394	0.47
35	A"	1384	1330	8.54
36	A"	1347	1295	0.43
37	A"	1301	1251	0.16
38	A"	1231	1184	0.00
39	A"	1171	1125	4.17
40	A"	1008	969	0.52
41	A"	953	916	0.00
42	A"	912	877	0.75
43	A"	790	759	0.03
44	A"	354	340	0.06
45	A"	294	283	103.69
46	A"	211	203	1.06
47	A"	97	94	0.12
48	A"	45	43	7.72

Unscaled Zero Point Vibrational Energy (zpe) 36095.9 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 34695.4 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/cc-pVDZ

A	B	C
0.20180	0.06258	0.05607

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.195	-0.451	2.169
H2	1.195	-0.451	-2.169
H3	0.323	-1.730	-1.297
H4	0.323	-1.730	1.297
H5	2.092	-1.710	-1.294
H6	2.092	-1.710	1.294
H7	0.181	1.492	0.881
H8	0.181	1.492	-0.881
H9	-1.503	-0.341	-0.890
H10	-1.503	-0.341	0.890
C11	1.201	-1.067	-1.258
C12	1.201	-1.067	1.258
C13	0.078	0.839	0.000
C14	-1.337	0.294	0.000
H15	-3.112	1.074	0.000
O16	-2.208	1.409	0.000
H17	2.143	0.371	0.000
C18	1.201	-0.203	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		4.3384	3.7960	1.7767	3.7924	1.7765	2.5422	3.7559	4.0808	2.9880	3.4822	1.0999	2.7601	3.4162	5.0577	4.4435	2.5059	2.1833
H2	4.3384		1.7767	3.7960	1.7765	3.7924	3.7559	2.5422	2.9880	4.0808	1.0999	3.4822	2.7601	3.4162	5.0577	4.4435	2.5059	2.1833
H3	3.7960	1.7767		2.5938	1.7699	3.1376	3.8914	3.2515	2.3298	3.1696	1.1007	2.7817	2.8878	2.9210	4.6196	4.2351	3.0671	2.1871
H4	1.7767	3.7960	2.5938		3.1376	1.7699	3.2515	3.8914	3.1696	2.3298	2.7817	1.1007	2.8878	2.9210	4.6196	4.2351	3.0671	2.1871
H5	3.7924	1.7765	1.7699	3.1376		2.5877	4.3167	3.7516	3.8685	4.4241	1.0997	2.7785	3.4970	4.1772	6.0423	5.4674	2.4507	2.1769
H6	1.7765	3.7924	3.1376	1.7699	2.5877		3.7516	4.3167	4.4241	3.8685	2.7785	1.0997	3.4970	4.1772	6.0423	5.4674	2.4507	2.1769
H7	2.5422	3.7559	3.8914	3.2515	4.3167	3.7516		1.7619	3.0552	2.4894	3.4877	2.7805	1.1016	2.1247	3.4342	2.5478	2.4249	2.1654
H8	3.7559	2.5422	3.2515	3.8914	3.7516	4.3167	1.7619		2.4894	3.0552	2.7805	3.4877	1.1016	2.1247	3.4342	2.5478	2.4249	2.1654
H9	4.0808	2.9880	2.3298	3.1696	3.8685	4.4241	3.0552	2.4894		1.7805	2.8239	3.5291	2.1640	1.1063	2.3201	2.0858	3.8200	2.8501
H10	2.9880	4.0808	3.1696	2.3298	4.4241	3.8685	2.4894	3.0552	1.7805		3.5291	2.8239	2.1640	1.1063	2.3201	2.0858	3.8200	2.8501
C11	3.4822	1.0999	1.1007	2.7817	1.0997	2.7785	3.4877	2.7805	2.8239	3.5291		2.5161	2.5450	3.1424	4.9766	4.3969	2.1303	1.5261
C12	1.0999	3.4822	2.7817	1.1007	2.7785	1.0997	2.7805	3.4877	3.5291	2.8239	2.5161		2.5450	3.1424	4.9766	4.3969	2.1303	1.5261
C13	2.7601	2.7601	2.8878	2.8878	3.4970	3.4970	1.1016	1.1016	2.1640	2.1640	2.5450	2.5450		1.5153	3.1979	2.3555	2.1175	1.5321
C14	3.4162	3.4162	2.9210	2.9210	4.1772	4.1772	2.1247	2.1247	1.1063	1.1063	3.1424	3.1424	1.5153		1.9389	1.4146	3.4801	2.5857
H15	5.0577	5.0577	4.6196	4.6196	6.0423	6.0423	3.4342	3.4342	2.3201	2.3201	4.9766	4.9766	3.1979	1.9389		0.9636	5.3013	4.4977
O16	4.4435	4.4435	4.2351	4.2351	5.4674	5.4674	2.5478	2.5478	2.0858	2.0858	4.3969	4.3969	2.3555	1.4146	0.9636		4.4727	3.7706
H17	2.5059	2.5059	3.0671	3.0671	2.4507	2.4507	2.4249	2.4249	3.8200	3.8200	2.1303	2.1303	2.1175	3.4801	5.3013	4.4727		1.1032
C18	2.1833	2.1833	2.1871	2.1871	2.1769	2.1769	2.1654	2.1654	2.8501	2.8501	1.5261	1.5261	1.5321	2.5857	4.4977	3.7706	1.1032

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	107.678	H1	C12	H6	107.734
H1	C12	C18	111.457	H2	C11	H3	107.678
H2	C11	H5	107.734	H2	C11	C18	111.457
H3	C11	H5	107.094	H3	C11	C18	111.707
H4	C12	H6	107.094	H4	C12	C18	111.707
H5	C11	C18	110.959	H6	C12	C18	110.959
H7	C13	H8	106.204	H7	C13	C14	107.510
H7	C13	C18	109.527	H8	C13	C14	107.510
H8	C13	C18	109.527	H9	C14	H10	107.160
H9	C14	C13	110.295	H9	C14	O16	111.077
H10	C14	C13	110.295	H10	C14	O16	111.077
C11	C18	C12	111.041	C11	C18	C13	112.646
C11	C18	H17	107.136	C12	C18	C13	112.646
C12	C18	H17	107.136	C13	C14	O16	106.971
C13	C18	H17	105.783	C14	C13	C18	116.096
C14	O16	H15	107.725

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	H	0.025
2	H	0.025
3	H	0.025
4	H	0.025
5	H	0.025
6	H	0.025
7	H	0.021
8	H	0.021
9	H	0.011
10	H	0.011
11	C	-0.002
12	C	-0.002
13	C	-0.011
14	C	0.107
15	H	0.139
16	O	-0.270
17	H	0.008
18	C	-0.184

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

	x	y	z	Total
	-0.421	-1.273	0.000	1.341
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.371	2.292	0.000
y	2.292	-43.186	0.000
z	0.000	0.000	-40.026

Traceless
	x	y	z
x	7.235	2.292	0.000
y	2.292	-5.987	0.000
z	0.000	0.000	-1.248

Polar
3z²-r²	-2.495
x²-y²	8.815
xy	2.292
xz	0.000
yz	0.000

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

	x	y	z
x	9.598	-0.713	0.000
y	-0.713	8.787	0.000
z	0.000	0.000	8.705

<r²> (average value of r²) Å²

<r²>	221.867
(<r²>)^1/2	14.895

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

using model chemistry: B1B95/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: B1B95/cc-pVDZ

States and conformations

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