CCCBDB calculation results Page

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

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-271.325178
Energy at 298.15K	-271.338447
Nuclear repulsion energy	252.433671

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3289	3271	9.64
2	A'	3034	3017	79.42
3	A'	3028	3011	51.33
4	A'	2979	2962	17.99
5	A'	2970	2953	26.47
6	A'	2951	2935	10.31
7	A'	2903	2887	45.86
8	A'	1555	1547	1.50
9	A'	1540	1532	10.98
10	A'	1538	1530	8.68
11	A'	1516	1508	3.64
12	A'	1430	1422	1.15
13	A'	1426	1418	5.68
14	A'	1378	1370	0.90
15	A'	1314	1307	23.03
16	A'	1230	1223	21.98
17	A'	1187	1180	4.32
18	A'	1123	1117	8.68
19	A'	969	964	16.44
20	A'	952	947	25.53
21	A'	911	906	30.96
22	A'	759	755	6.08
23	A'	539	536	0.89
24	A'	387	385	5.18
25	A'	311	309	7.70
26	A'	246	245	0.28
27	A'	208	207	2.41
28	A"	3027	3011	25.63
29	A"	3024	3007	5.52
30	A"	3014	2997	31.10
31	A"	2966	2949	36.94
32	A"	2923	2907	57.19
33	A"	1527	1518	1.22
34	A"	1519	1511	0.43
35	A"	1412	1405	6.13
36	A"	1362	1355	3.55
37	A"	1320	1313	0.52
38	A"	1219	1213	1.51
39	A"	1143	1137	3.83
40	A"	995	990	0.00
41	A"	960	955	0.70
42	A"	926	921	0.84
43	A"	809	804	0.18
44	A"	360	358	0.13
45	A"	298	297	113.21
46	A"	235	233	1.17
47	A"	107	107	0.73
48	A"	71	70	8.21

Unscaled Zero Point Vibrational Energy (zpe) 35443.8 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 35248.9 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/3-21G

A	B	C
0.19509	0.06042	0.05419

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

Geometric Data calculated at BLYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.270	-0.352	2.191
H2	1.270	-0.352	-2.191
H3	0.469	-1.689	-1.314
H4	0.469	-1.689	1.314
H5	2.249	-1.556	-1.300
H6	2.249	-1.556	1.300
H7	0.033	1.508	0.889
H8	0.033	1.508	-0.889
H9	-1.472	-0.495	-0.897
H10	-1.472	-0.495	0.897
C11	1.310	-0.976	-1.282
C12	1.310	-0.976	1.282
C13	0.000	0.854	0.000
C14	-1.374	0.149	0.000
H15	-3.274	0.822	0.000
O16	-2.361	1.255	0.000
H17	2.135	0.562	0.000
C18	1.242	-0.092	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		4.3820	3.8359	1.7892	3.8203	1.7895	2.5854	3.8048	4.1325	3.0361	3.5292	1.1035	2.8050	3.4705	5.1794	4.5351	2.5264	2.2065
H2	4.3820		1.7892	3.8359	1.7895	3.8203	3.8048	2.5854	3.0361	4.1325	1.1035	3.5292	2.8050	3.4705	5.1794	4.5351	2.5264	2.2065
H3	3.8359	1.7892		2.6273	1.7849	3.1649	3.9073	3.2550	2.3173	3.1753	1.1031	2.8204	2.9009	2.9161	4.6948	4.2898	3.0934	2.2078
H4	1.7892	3.8359	2.6273		3.1649	1.7849	3.2550	3.9073	3.1753	2.3173	2.8204	1.1031	2.9009	2.9161	4.6948	4.2898	3.0934	2.2078
H5	3.8203	1.7895	1.7849	3.1649		2.5998	4.3693	3.8037	3.8906	4.4498	1.1035	2.8080	3.5435	4.2100	6.1518	5.5535	2.4875	2.2011
H6	1.7895	3.8203	3.1649	1.7849	2.5998		3.8037	4.3693	4.4498	3.8906	2.8080	1.1035	3.5435	4.2100	6.1518	5.5535	2.4875	2.2011
H7	2.5854	3.8048	3.9073	3.2550	4.3693	3.8037		1.7782	3.0770	2.5057	3.5382	2.8211	1.1042	2.1488	3.4923	2.5664	2.4706	2.1943
H8	3.8048	2.5854	3.2550	3.9073	3.8037	4.3693	1.7782		2.5057	3.0770	2.8211	3.5382	1.1042	2.1488	3.4923	2.5664	2.4706	2.1943
H9	4.1325	3.0361	2.3173	3.1753	3.8906	4.4498	3.0770	2.5057		1.7937	2.8501	3.5670	2.1891	1.1085	2.4048	2.1574	3.8644	2.8873
H10	3.0361	4.1325	3.1753	2.3173	4.4498	3.8906	2.5057	3.0770	1.7937		3.5670	2.8501	2.1891	1.1085	2.4048	2.1574	3.8644	2.8873
C11	3.5292	1.1035	1.1031	2.8204	1.1035	2.8080	3.5382	2.8211	2.8501	3.5670		2.5645	2.5907	3.1807	5.0883	4.4832	2.1658	1.5589
C12	1.1035	3.5292	2.8204	1.1031	2.8080	1.1035	2.8211	3.5382	3.5670	2.8501	2.5645		2.5907	3.1807	5.0883	4.4832	2.1658	1.5589
C13	2.8050	2.8050	2.9009	2.9009	3.5435	3.5435	1.1042	1.1042	2.1891	2.1891	2.5907	2.5907		1.5444	3.2739	2.3948	2.1548	1.5619
C14	3.4705	3.4705	2.9161	2.9161	4.2100	4.2100	2.1488	2.1488	1.1085	1.1085	3.1807	3.1807	1.5444		2.0152	1.4818	3.5332	2.6277
H15	5.1794	5.1794	4.6948	4.6948	6.1518	6.1518	3.4923	3.4923	2.4048	2.4048	5.0883	5.0883	3.2739	2.0152		1.0101	5.4149	4.6078
O16	4.5351	4.5351	4.2898	4.2898	5.5535	5.5535	2.5664	2.5664	2.1574	2.1574	4.4832	4.4832	2.3948	1.4818	1.0101		4.5490	3.8470
H17	2.5264	2.5264	3.0934	3.0934	2.4875	2.4875	2.4706	2.4706	3.8644	3.8644	2.1658	2.1658	2.1548	3.5332	5.4149	4.5490		1.1066
C18	2.2065	2.2065	2.2078	2.2078	2.2011	2.2011	2.1943	2.1943	2.8873	2.8873	1.5589	1.5589	1.5619	2.6277	4.6078	3.8470	1.1066

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	108.357	H1	C12	H6	108.360
H1	C12	C18	110.779	H2	C11	H3	108.357
H2	C11	H5	108.360	H2	C11	C18	110.779
H3	C11	H5	107.982	H3	C11	C18	110.905
H4	C12	H6	107.982	H4	C12	C18	110.905
H5	C11	C18	110.364	H6	C12	C18	110.364
H7	C13	H8	107.257	H7	C13	C14	107.273
H7	C13	C18	109.583	H8	C13	C14	107.273
H8	C13	C18	109.583	H9	C14	H10	108.010
H9	C14	C13	110.124	H9	C14	O16	111.985
H10	C14	C13	110.124	H10	C14	O16	111.985
C11	C18	C12	110.679	C11	C18	C13	112.224
C11	C18	H17	107.469	C12	C18	C13	112.224
C12	C18	H17	107.469	C13	C14	O16	104.602
C13	C18	H17	106.454	C14	C13	C18	115.539
C14	O16	H15	106.398

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken
1	H	0.173
2	H	0.173
3	H	0.170
4	H	0.170
5	H	0.172
6	H	0.172
7	H	0.183
8	H	0.183
9	H	0.158
10	H	0.158
11	C	-0.503
12	C	-0.503
13	C	-0.325
14	C	-0.149
15	H	0.312
16	O	-0.505
17	H	0.178
18	C	-0.217

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

	x	y	z	Total
	-0.334	-1.464	0.000	1.502
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.901	3.221	0.000
y	3.221	-43.059	0.000
z	0.000	0.000	-40.106

Traceless
	x	y	z
x	6.682	3.221	0.000
y	3.221	-5.555	0.000
z	0.000	0.000	-1.126

Polar
3z²-r²	-2.253
x²-y²	8.158
xy	3.221
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>	228.536
(<r²>)^1/2	15.117

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

using model chemistry: BLYP/3-21G

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/3-21G

States and conformations

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