CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-272.874164
Energy at 298.15K	-272.887548
Nuclear repulsion energy	256.112220

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3793	3629	14.59
2	A'	3126	2991	47.24
3	A'	3125	2989	79.64
4	A'	3054	2922	11.93
5	A'	3050	2918	46.36
6	A'	3029	2897	14.40
7	A'	2994	2864	50.84
8	A'	1555	1488	1.96
9	A'	1536	1470	7.76
10	A'	1535	1468	10.18
11	A'	1514	1449	2.65
12	A'	1480	1416	4.03
13	A'	1443	1380	3.87
14	A'	1388	1328	1.42
15	A'	1358	1300	31.46
16	A'	1262	1208	32.11
17	A'	1218	1166	4.58
18	A'	1140	1091	0.11
19	A'	1092	1044	99.37
20	A'	1013	969	3.00
21	A'	967	926	11.83
22	A'	810	775	4.97
23	A'	558	533	1.18
24	A'	402	385	6.66
25	A'	326	312	5.43
26	A'	257	246	0.10
27	A'	209	200	2.04
28	A"	3124	2989	22.64
29	A"	3119	2984	1.24
30	A"	3096	2962	43.24
31	A"	3047	2915	45.35
32	A"	3023	2892	43.66
33	A"	1523	1457	1.08
34	A"	1512	1446	0.66
35	A"	1424	1363	8.71
36	A"	1383	1323	1.13
37	A"	1333	1275	0.28
38	A"	1261	1206	0.01
39	A"	1191	1139	4.83
40	A"	1018	974	0.43
41	A"	975	932	0.00
42	A"	935	895	1.16
43	A"	801	766	0.02
44	A"	369	353	0.13
45	A"	296	283	122.07
46	A"	241	231	1.17
47	A"	105	101	0.01
48	A"	70	67	9.47

Unscaled Zero Point Vibrational Energy (zpe) 36538.7 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 34956.6 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 B3PW91/6-31G*

A	B	C
0.20085	0.06198	0.05554

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.243	-0.346	2.171
H2	1.243	-0.346	-2.171
H3	0.490	-1.695	-1.305
H4	0.490	-1.695	1.305
H5	2.246	-1.514	-1.294
H6	2.246	-1.514	1.294
H7	0.047	1.502	0.879
H8	0.047	1.502	-0.879
H9	-1.476	-0.470	-0.888
H10	-1.476	-0.470	0.888
C11	1.301	-0.958	-1.263
C12	1.301	-0.958	1.263
C13	0.000	0.845	0.000
C14	-1.365	0.174	0.000
H15	-3.211	0.789	0.000
O16	-2.339	1.206	0.000
H17	2.101	0.563	0.000
C18	1.218	-0.094	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		4.3421	3.8035	1.7714	3.7918	1.7716	2.5526	3.7614	4.0944	3.0093	3.4886	1.0967	2.7706	3.4330	5.0834	4.4672	2.5053	2.1857
H2	4.3421		1.7714	3.8035	1.7716	3.7918	3.7614	2.5526	3.0093	4.0944	1.0967	3.4886	2.7706	3.4330	5.0834	4.4672	2.5053	2.1857
H3	3.8035	1.7714		2.6090	1.7654	3.1417	3.8970	3.2559	2.3538	3.1894	1.0969	2.7917	2.8974	2.9389	4.6446	4.2575	3.0654	2.1902
H4	1.7714	3.8035	2.6090		3.1417	1.7654	3.2559	3.8970	3.1894	2.3538	2.7917	1.0969	2.8974	2.9389	4.6446	4.2575	3.0654	2.1902
H5	3.7918	1.7716	1.7654	3.1417		2.5886	4.3191	3.7556	3.8870	4.4389	1.0965	2.7822	3.5047	4.1909	6.0629	5.4863	2.4512	2.1786
H6	1.7716	3.7918	3.1417	1.7654	2.5886		3.7556	4.3191	4.4389	3.8870	2.7822	1.0965	3.5047	4.1909	6.0629	5.4863	2.4512	2.1786
H7	2.5526	3.7614	3.8970	3.2559	4.3191	3.7556		1.7577	3.0545	2.4918	3.4948	2.7881	1.0983	2.1284	3.4490	2.5599	2.4240	2.1664
H8	3.7614	2.5526	3.2559	3.8970	3.7556	4.3191	1.7577		2.4918	3.0545	2.7881	3.4948	1.0983	2.1284	3.4490	2.5599	2.4240	2.1664
H9	4.0944	3.0093	2.3538	3.1894	3.8870	4.4389	3.0545	2.4918		1.7753	2.8448	3.5464	2.1674	1.1023	2.3203	2.0842	3.8280	2.8622
H10	3.0093	4.0944	3.1894	2.3538	4.4389	3.8870	2.4918	3.0545	1.7753		3.5464	2.8448	2.1674	1.1023	2.3203	2.0842	3.8280	2.8622
C11	3.4886	1.0967	1.0969	2.7917	1.0965	2.7822	3.4948	2.7881	2.8448	3.5464		2.5259	2.5572	3.1601	5.0010	4.4197	2.1327	1.5325
C12	1.0967	3.4886	2.7917	1.0969	2.7822	1.0965	2.7881	3.4948	3.5464	2.8448	2.5259		2.5572	3.1601	5.0010	4.4197	2.1327	1.5325
C13	2.7706	2.7706	2.8974	2.8974	3.5047	3.5047	1.0983	1.0983	2.1674	2.1674	2.5572	2.5572		1.5215	3.2120	2.3672	2.1200	1.5384
C14	3.4330	3.4330	2.9389	2.9389	4.1909	4.1909	2.1284	2.1284	1.1023	1.1023	3.1601	3.1601	1.5215		1.9459	1.4196	3.4883	2.5977
H15	5.0834	5.0834	4.6446	4.6446	6.0629	6.0629	3.4490	3.4490	2.3203	2.3203	5.0010	5.0010	3.2120	1.9459		0.9668	5.3174	4.5171
O16	4.4672	4.4672	4.2575	4.2575	5.4863	5.4863	2.5599	2.5599	2.0842	2.0842	4.4197	4.4197	2.3672	1.4196	0.9668		4.4870	3.7882
H17	2.5053	2.5053	3.0654	3.0654	2.4512	2.4512	2.4240	2.4240	3.8280	3.8280	2.1327	2.1327	2.1200	3.4883	5.3174	4.4870		1.1002
C18	2.1857	2.1857	2.1902	2.1902	2.1786	2.1786	2.1664	2.1664	2.8622	2.8622	1.5325	1.5325	1.5384	2.5977	4.5171	3.7882	1.1002

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	107.718	H1	C12	H6	107.758
H1	C12	C18	111.398	H2	C11	H3	107.718
H2	C11	H5	107.758	H2	C11	C18	111.398
H3	C11	H5	107.193	H3	C11	C18	111.738
H4	C12	H6	107.193	H4	C12	C18	111.738
H5	C11	C18	110.835	H6	C12	C18	110.835
H7	C13	H8	106.304	H7	C13	C14	107.575
H7	C13	C18	109.366	H8	C13	C14	107.575
H8	C13	C18	109.366	H9	C14	H10	107.276
H9	C14	C13	110.375	H9	C14	O16	110.849
H10	C14	C13	110.375	H10	C14	O16	110.849
C11	C18	C12	110.997	C11	C18	C13	112.758
C11	C18	H17	107.065	C12	C18	C13	112.758
C12	C18	H17	107.065	C13	C14	O16	107.149
C13	C18	H17	105.723	C14	C13	C18	116.198
C14	O16	H15	107.745

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken	ESP
1	H	0.167	0.099
2	H	0.167	0.099
3	H	0.162	0.096
4	H	0.162	0.096
5	H	0.165	0.103
6	H	0.165	0.103
7	H	0.169	0.072
8	H	0.169	0.072
9	H	0.141	-0.015
10	H	0.141	-0.015
11	C	-0.508	-0.413
12	C	-0.508	-0.413
13	C	-0.315	-0.211
14	C	-0.078	0.273
15	H	0.403	0.391
16	O	-0.631	-0.625
17	H	0.158	-0.016
18	C	-0.127	0.303

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

	x	y	z	Total
	-0.265	-1.441	0.000	1.465
CHELPG
AIM
ESP	-0.240	-1.453	0.000	1.473

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.469	3.427	0.000
y	3.427	-42.644	0.000
z	0.000	0.000	-39.776

Traceless
	x	y	z
x	6.741	3.427	0.000
y	3.427	-5.522	0.000
z	0.000	0.000	-1.219

Polar
3z²-r²	-2.439
x²-y²	8.175
xy	3.427
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	223.359
(<r²>)^1/2	14.945

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

using model chemistry: B3PW91/6-31G*

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, 3-methyl-)

using model chemistry: B3PW91/6-31G*

States and conformations

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