CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-272.984336
Energy at 298.15K	-272.997714
Nuclear repulsion energy	255.191389

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 B3LYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3784	3671	19.49
2	A'	3096	3003	45.99
3	A'	3095	3002	81.12
4	A'	3029	2938	8.08
5	A'	3024	2933	50.50
6	A'	3003	2913	14.05
7	A'	2965	2876	50.94
8	A'	1503	1458	1.55
9	A'	1483	1439	4.80
10	A'	1481	1436	8.28
11	A'	1467	1423	2.16
12	A'	1449	1406	4.18
13	A'	1405	1363	2.14
14	A'	1366	1325	1.73
15	A'	1336	1296	28.31
16	A'	1244	1206	28.47
17	A'	1198	1162	4.68
18	A'	1123	1089	0.83
19	A'	1069	1037	96.35
20	A'	999	969	3.76
21	A'	957	928	10.68
22	A'	802	778	4.97
23	A'	555	539	1.42
24	A'	402	390	5.75
25	A'	325	315	4.70
26	A'	256	248	0.20
27	A'	207	201	1.69
28	A"	3094	3001	23.94
29	A"	3089	2996	0.35
30	A"	3065	2973	47.14
31	A"	3021	2930	43.00
32	A"	2992	2902	41.92
33	A"	1468	1424	0.60
34	A"	1457	1414	0.47
35	A"	1387	1345	5.89
36	A"	1357	1316	2.01
37	A"	1310	1271	0.14
38	A"	1236	1199	0.01
39	A"	1170	1135	4.81
40	A"	1003	973	0.20
41	A"	960	931	0.00
42	A"	921	893	0.58
43	A"	798	774	0.03
44	A"	370	358	0.03
45	A"	287	279	100.18
46	A"	236	229	1.42
47	A"	105	102	0.01
48	A"	71	69	8.38

Unscaled Zero Point Vibrational Energy (zpe) 36008.6 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 34928.3 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 B3LYP/cc-pVDZ

A	B	C
0.19979	0.06153	0.05511

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.252	-0.351	2.180
H2	1.252	-0.351	-2.180
H3	0.484	-1.704	-1.314
H4	0.484	-1.704	1.314
H5	2.250	-1.531	-1.296
H6	2.250	-1.531	1.296
H7	0.048	1.504	0.883
H8	0.048	1.504	-0.883
H9	-1.491	-0.468	-0.892
H10	-1.491	-0.468	0.892
C11	1.304	-0.967	-1.267
C12	1.304	-0.967	1.267
C13	0.000	0.842	0.000
C14	-1.373	0.179	0.000
H15	-3.216	0.819	0.000
O16	-2.339	1.226	0.000
H17	2.108	0.558	0.000
C18	1.220	-0.101	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		4.3596	3.8249	1.7804	3.8043	1.7807	2.5633	3.7774	4.1202	3.0323	3.5016	1.1027	2.7825	3.4527	5.1074	4.4870	2.5121	2.1943
H2	4.3596		1.7804	3.8249	1.7807	3.8043	3.7774	2.5633	3.0323	4.1202	1.1027	3.5016	2.7825	3.4527	5.1074	4.4870	2.5121	2.1943
H3	3.8249	1.7804		2.6286	1.7749	3.1566	3.9122	3.2656	2.3670	3.2085	1.1033	2.8065	2.9057	2.9525	4.6671	4.2755	3.0793	2.1994
H4	1.7804	3.8249	2.6286		3.1566	1.7749	3.2656	3.9122	3.2085	2.3670	2.8065	1.1033	2.9057	2.9525	4.6671	4.2755	3.0793	2.1994
H5	3.8043	1.7807	1.7749	3.1566		2.5923	4.3369	3.7724	3.9100	4.4626	1.1026	2.7899	3.5182	4.2106	6.0899	5.5086	2.4631	2.1876
H6	1.7807	3.8043	3.1566	1.7749	2.5923		3.7724	4.3369	4.4626	3.9100	2.7899	1.1026	3.5182	4.2106	6.0899	5.5086	2.4631	2.1876
H7	2.5633	3.7774	3.9122	3.2656	4.3369	3.7724		1.7658	3.0677	2.5018	3.5072	2.7977	1.1044	2.1343	3.4505	2.5603	2.4321	2.1748
H8	3.7774	2.5633	3.2656	3.9122	3.7724	4.3369	1.7658		2.5018	3.0677	2.7977	3.5072	1.1044	2.1343	3.4505	2.5603	2.4321	2.1748
H9	4.1202	3.0323	2.3670	3.2085	3.9100	4.4626	3.0677	2.5018		1.7848	2.8630	3.5663	2.1763	1.1086	2.3305	2.0947	3.8473	2.8777
H10	3.0323	4.1202	3.2085	2.3670	4.4626	3.9100	2.5018	3.0677	1.7848		3.5663	2.8630	2.1763	1.1086	2.3305	2.0947	3.8473	2.8777
C11	3.5016	1.1027	1.1033	2.8065	1.1026	2.7899	3.5072	2.7977	2.8630	3.5663		2.5335	2.5645	3.1747	5.0222	4.4364	2.1396	1.5364
C12	1.1027	3.5016	2.8065	1.1033	2.7899	1.1026	2.7977	3.5072	3.5663	2.8630	2.5335		2.5645	3.1747	5.0222	4.4364	2.1396	1.5364
C13	2.7825	2.7825	2.9057	2.9057	3.5182	3.5182	1.1044	1.1044	2.1763	2.1763	2.5645	2.5645		1.5246	3.2162	2.3701	2.1271	1.5426
C14	3.4527	3.4527	2.9525	2.9525	4.2106	4.2106	2.1343	2.1343	1.1086	1.1086	3.1747	3.1747	1.5246		1.9516	1.4252	3.5013	2.6081
H15	5.1074	5.1074	4.6671	4.6671	6.0899	6.0899	3.4505	3.4505	2.3305	2.3305	5.0222	5.0222	3.2162	1.9516		0.9672	5.3305	4.5310
O16	4.4870	4.4870	4.2755	4.2755	5.5086	5.5086	2.5603	2.5603	2.0947	2.0947	4.4364	4.4364	2.3701	1.4252	0.9672		4.4967	3.7987
H17	2.5121	2.5121	3.0793	3.0793	2.4631	2.4631	2.4321	2.4321	3.8473	3.8473	2.1396	2.1396	2.1271	3.5013	5.3305	4.4967		1.1059
C18	2.1943	2.1943	2.1994	2.1994	2.1876	2.1876	2.1748	2.1748	2.8777	2.8777	1.5364	1.5364	1.5426	2.6081	4.5310	3.7987	1.1059

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	107.626	H1	C12	H6	107.700
H1	C12	C18	111.435	H2	C11	H3	107.626
H2	C11	H5	107.700	H2	C11	C18	111.435
H3	C11	H5	107.147	H3	C11	C18	111.808
H4	C12	H6	107.147	H4	C12	C18	111.808
H5	C11	C18	110.912	H6	C12	C18	110.912
H7	C13	H8	106.154	H7	C13	C14	107.474
H7	C13	C18	109.375	H8	C13	C14	107.474
H8	C13	C18	109.375	H9	C14	H10	107.220
H9	C14	C13	110.483	H9	C14	O16	110.907
H10	C14	C13	110.483	H10	C14	O16	110.907
C11	C18	C12	111.072	C11	C18	C13	112.794
C11	C18	H17	107.008	C12	C18	C13	112.794
C12	C18	H17	107.008	C13	C14	O16	106.879
C13	C18	H17	105.671	C14	C13	C18	116.490
C14	O16	H15	107.785

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	H	0.012
2	H	0.012
3	H	0.014
4	H	0.014
5	H	0.011
6	H	0.011
7	H	0.003
8	H	0.003
9	H	-0.001
10	H	-0.001
11	C	0.022
12	C	0.022
13	C	0.024
14	C	0.127
15	H	0.133
16	O	-0.267
17	H	-0.012
18	C	-0.127

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

	x	y	z	Total
	-0.319	-1.305	0.000	1.343
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.229	3.038	0.000
y	3.038	-43.116	0.000
z	0.000	0.000	-40.408

Traceless
	x	y	z
x	6.533	3.038	0.000
y	3.038	-5.297	0.000
z	0.000	0.000	-1.236

Polar
3z²-r²	-2.472
x²-y²	7.887
xy	3.038
xz	0.000
yz	0.000

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

	x	y	z
x	9.823	-0.651	0.000
y	-0.651	8.721	0.000
z	0.000	0.000	8.763

<r²> (average value of r²) Å²

<r²>	225.252
(<r²>)^1/2	15.008

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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