CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-233.530735
Energy at 298.15K	-233.541745
HF Energy	-233.530735
Nuclear repulsion energy	182.912478

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3587	3558	1.85
2	A'	3029	3004	45.72
3	A'	2965	2941	48.09
4	A'	2958	2934	32.23
5	A'	2940	2916	25.01
6	A'	2880	2857	62.82
7	A'	1518	1506	2.70
8	A'	1503	1491	4.01
9	A'	1490	1477	0.26
10	A'	1481	1469	0.25
11	A'	1434	1423	10.59
12	A'	1403	1391	0.84
13	A'	1369	1358	4.50
14	A'	1299	1289	13.90
15	A'	1226	1216	46.80
16	A'	1091	1082	0.29
17	A'	1031	1022	1.37
18	A'	1013	1005	84.62
19	A'	970	962	0.28
20	A'	884	877	14.48
21	A'	426	423	12.28
22	A'	384	381	0.18
23	A'	182	180	2.20
24	A"	3026	3001	72.02
25	A"	2998	2974	47.05
26	A"	2962	2938	7.38
27	A"	2899	2876	68.05
28	A"	1493	1481	5.01
29	A"	1307	1296	0.03
30	A"	1293	1282	1.13
31	A"	1225	1215	0.00
32	A"	1164	1155	1.73
33	A"	943	935	0.06
34	A"	805	799	1.25
35	A"	738	732	2.03
36	A"	282	280	111.58
37	A"	249	247	1.19
38	A"	112	111	1.34
39	A"	111	110	4.54

Unscaled Zero Point Vibrational Energy (zpe) 29334.2 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 29096.6 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 BLYP/6-31G*

A	B	C
0.61279	0.06448	0.06103

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.376	-0.337	0.000
C2	0.000	0.341	0.000
C3	-1.176	-0.663	0.000
C4	-2.559	0.024	0.000
O5	2.379	0.697	0.000
H6	1.471	-0.990	0.894
H7	1.471	-0.990	-0.894
H8	-0.065	1.000	0.885
H9	-0.065	1.000	-0.885
H10	-1.096	-1.324	0.884
H11	-1.096	-1.324	-0.884
H12	-3.376	-0.717	0.000
H13	-2.688	0.664	0.890
H14	-2.688	0.664	-0.890
H15	3.252	0.256	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5338	2.5725	3.9515	1.4402	1.1114	1.1114	2.1555	2.1555	2.8045	2.8045	4.7676	4.2787	4.2787	1.9671
C2	1.5338		1.5456	2.5786	2.4053	2.1760	2.1760	1.1057	1.1057	2.1803	2.1803	3.5383	2.8496	2.8496	3.2528
C3	2.5725	1.5456		1.5440	3.8056	2.8129	2.8129	2.1868	2.1868	1.1069	1.1069	2.2014	2.1995	2.1995	4.5217
C4	3.9515	2.5786	1.5440		4.9835	4.2508	4.2508	2.8211	2.8211	2.1768	2.1768	1.1033	1.1041	1.1041	5.8153
O5	1.4402	2.4053	3.8056	4.9835		2.1141	2.1141	2.6165	2.6165	4.1156	4.1156	5.9264	5.1442	5.1442	0.9780
H6	1.1114	2.1760	2.8129	4.2508	2.1141		1.7879	2.5138	3.0798	2.5885	3.1402	4.9369	4.4757	4.8182	2.3499
H7	1.1114	2.1760	2.8129	4.2508	2.1141	1.7879		3.0798	2.5138	3.1402	2.5885	4.9369	4.8182	4.4757	2.3499
H8	2.1555	1.1057	2.1868	2.8211	2.6165	2.5138	3.0798		1.7708	2.5425	3.0974	3.8341	2.6444	3.1852	3.5122
H9	2.1555	1.1057	2.1868	2.8211	2.6165	3.0798	2.5138	1.7708		3.0974	2.5425	3.8341	3.1852	2.6444	3.5122
H10	2.8045	2.1803	1.1069	2.1768	4.1156	2.5885	3.1402	2.5425	3.0974		1.7675	2.5201	2.5470	3.1038	4.7093
H11	2.8045	2.1803	1.1069	2.1768	4.1156	3.1402	2.5885	3.0974	2.5425	1.7675		2.5201	3.1038	2.5470	4.7093
H12	4.7676	3.5383	2.2014	1.1033	5.9264	4.9369	4.9369	3.8341	3.8341	2.5201	2.5201		1.7818	1.7818	6.6992
H13	4.2787	2.8496	2.1995	1.1041	5.1442	4.4757	4.8182	2.6444	3.1852	2.5470	3.1038	1.7818		1.7803	6.0196
H14	4.2787	2.8496	2.1995	1.1041	5.1442	4.8182	4.4757	3.1852	2.6444	3.1038	2.5470	1.7818	1.7803		6.0196
H15	1.9671	3.2528	4.5217	5.8153	0.9780	2.3499	2.3499	3.5122	3.5122	4.7093	4.7093	6.6992	6.0196	6.0196

picture of 1-Butanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.308	C1	C2	H8	108.409
C1	C2	H9	108.409	C1	O5	H15	107.325
C2	C1	O5	107.914	C2	C1	H6	109.666
C2	C1	H7	109.666	C2	C3	C4	113.143
C2	C3	H10	109.452	C2	C3	H11	109.452
C3	C2	H8	110.026	C3	C2	H9	110.026
C3	C4	H12	111.427	C3	C4	H13	111.233
C3	C4	H14	111.233	C4	C3	H10	109.292
C4	C3	H11	109.292	O5	C1	H6	111.246
O5	C1	H7	111.246	H6	C1	H7	107.099
H8	C2	H9	106.411	H10	C3	H11	105.957
H12	C4	H13	107.650	H12	C4	H14	107.650
H13	C4	H14	107.454

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.022
2	C	-0.215
3	C	-0.217
4	C	-0.401
5	O	-0.580
6	H	0.100
7	H	0.100
8	H	0.126
9	H	0.126
10	H	0.115
11	H	0.115
12	H	0.126
13	H	0.130
14	H	0.130
15	H	0.369

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

	x	y	z	Total
	0.293	-1.427	0.000	1.457
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.111	-3.324	0.000
y	-3.324	-34.770	0.000
z	0.000	0.000	-33.112

Traceless
	x	y	z
x	4.830	-3.324	0.000
y	-3.324	-3.659	0.000
z	0.000	0.000	-1.172

Polar
3z²-r²	-2.343
x²-y²	5.660
xy	-3.324
xz	0.000
yz	0.000

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

	x	y	z
x	8.761	0.102	0.000
y	0.102	6.766	0.000
z	0.000	0.000	6.351

<r²> (average value of r²) Å²

<r²>	190.635
(<r²>)^1/2	13.807

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-233.531146
Energy at 298.15K	-233.542235
HF Energy	-233.531146
Nuclear repulsion energy	185.831157

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3594	3565	3.36
2	A	3027	3002	59.15
3	A	3025	3000	70.18
4	A	3003	2978	2.40
5	A	2982	2958	35.90
6	A	2961	2937	41.50
7	A	2951	2927	49.37
8	A	2943	2919	14.47
9	A	2906	2883	71.64
10	A	2885	2862	71.88
11	A	1509	1497	5.38
12	A	1504	1492	2.42
13	A	1494	1482	4.86
14	A	1488	1476	0.83
15	A	1469	1457	2.39
16	A	1427	1416	10.62
17	A	1404	1393	0.55
18	A	1379	1368	0.63
19	A	1317	1306	4.52
20	A	1311	1300	8.10
21	A	1283	1273	27.06
22	A	1226	1216	2.72
23	A	1221	1211	24.51
24	A	1135	1126	4.25
25	A	1099	1091	0.95
26	A	1038	1029	41.82
27	A	1004	996	28.36
28	A	962	954	5.45
29	A	940	933	4.29
30	A	836	829	11.61
31	A	816	810	1.68
32	A	737	731	0.82
33	A	495	491	9.35
34	A	337	334	2.43
35	A	284	282	54.45
36	A	247	245	8.20
37	A	227	226	49.26
38	A	141	140	5.97
39	A	94	94	0.68

Unscaled Zero Point Vibrational Energy (zpe) 29349.8 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 29112.0 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/6-31G*

A	B	C
0.40873	0.07721	0.07127

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.461	0.521	0.230
C2	0.006	0.705	-0.228
C3	-0.973	-0.344	0.351
C4	-2.428	-0.147	-0.130
O5	1.936	-0.741	-0.259
H6	2.076	1.362	-0.157
H7	1.506	0.570	1.339
H8	-0.320	1.722	0.062
H9	-0.018	0.666	-1.332
H10	-0.941	-0.296	1.456
H11	-0.620	-1.351	0.074
H12	-3.101	-0.908	0.299
H13	-2.817	0.845	0.159
H14	-2.498	-0.223	-1.229
H15	2.847	-0.874	0.061

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5368	2.5862	3.9623	1.4342	1.1111	1.1118	2.1546	2.1556	2.8185	2.8038	4.7811	4.2914	4.2848	1.9736
C2	1.5368		1.5466	2.5799	2.4120	2.1731	2.1731	1.1060	1.1053	2.1754	2.1701	3.5395	2.8527	2.8519	3.2635
C3	2.5862	1.5466		1.5449	2.9983	3.5302	2.8203	2.1851	2.1829	1.1064	1.1024	2.2020	2.2025	2.1997	3.8677
C4	3.9623	2.5799	1.5449		4.4055	4.7495	4.2595	2.8230	2.8129	2.1790	2.1813	1.1030	1.1041	1.1037	5.3281
O5	1.4342	2.4120	2.9983	4.4055		2.1105	2.1115	3.3551	2.6362	3.3787	2.6487	5.0700	5.0280	4.5685	0.9750
H6	1.1111	2.1731	3.5302	4.7495	2.1105		1.7867	2.4325	2.4993	3.8018	3.8318	5.6707	4.9304	4.9580	2.3755
H7	1.1118	2.1731	2.8203	4.2595	2.1115	1.7867		2.5080	3.0765	2.5981	3.1320	4.9481	4.4894	4.8225	2.3494
H8	2.1546	1.1060	2.1851	2.8230	3.3551	2.4325	2.5080		1.7740	2.5296	3.0870	3.8342	2.6484	3.1923	4.0948
H9	2.1556	1.1053	2.1829	2.8129	2.6362	2.4993	3.0765	1.7740		3.0904	2.5319	3.8267	3.1767	2.6370	3.5385
H10	2.8185	2.1754	1.1064	2.1790	3.3787	3.8018	2.5981	2.5296	3.0904		1.7678	2.5251	2.5499	3.1048	4.0784
H11	2.8038	2.1701	1.1024	2.1813	2.6487	3.8318	3.1320	3.0870	2.5319	1.7678		2.5298	3.1072	2.5494	3.5002
H12	4.7811	3.5395	2.2020	1.1030	5.0700	5.6707	4.9481	3.8342	3.8267	2.5251	2.5298		1.7808	1.7800	5.9529
H13	4.2914	2.8527	2.2025	1.1041	5.0280	4.9304	4.4894	2.6484	3.1767	2.5499	3.1072	1.7808		1.7800	5.9203
H14	4.2848	2.8519	2.1997	1.1037	4.5685	4.9580	4.8225	3.1923	2.6370	3.1048	2.5494	1.7800	1.7800		5.5374
H15	1.9736	3.2635	3.8677	5.3281	0.9750	2.3755	2.3494	4.0948	3.5385	4.0784	3.5002	5.9529	5.9203	5.5374

picture of 1-Butanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.018	C1	C2	H8	108.125
C1	C2	H9	108.240	C1	O5	H15	108.501
C2	C1	O5	108.505	C2	C1	H6	109.254
C2	C1	H7	109.218	C2	C3	C4	113.133
C2	C3	H10	109.034	C2	C3	H11	108.853
C3	C2	H8	109.814	C3	C2	H9	109.683
C3	C4	H12	111.438	C3	C4	H13	111.411
C3	C4	H14	111.212	C4	C3	H10	109.428
C4	C3	H11	109.839	O5	C1	H6	111.402
O5	C1	H7	111.440	H6	C1	H7	106.982
H8	C2	H9	106.688	H10	C3	H11	106.323
H12	C4	H13	107.579	H12	C4	H14	107.541
H13	C4	H14	107.454

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.024
2	C	-0.218
3	C	-0.208
4	C	-0.404
5	O	-0.577
6	H	0.101
7	H	0.100
8	H	0.109
9	H	0.125
10	H	0.107
11	H	0.140
12	H	0.126
13	H	0.124
14	H	0.129
15	H	0.370

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

	x	y	z	Total
	0.908	0.735	0.854	1.447
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.357	0.126	1.939
y	0.126	-33.528	-0.589
z	1.939	-0.589	-33.501

Traceless
	x	y	z
x	5.157	0.126	1.939
y	0.126	-2.599	-0.589
z	1.939	-0.589	-2.558

Polar
3z²-r²	-5.116
x²-y²	5.171
xy	0.126
xz	1.939
yz	-0.589

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

	x	y	z
x	8.470	0.024	0.136
y	0.024	6.872	0.019
z	0.136	0.019	6.508

<r²> (average value of r²) Å²

<r²>	172.262
(<r²>)^1/2	13.125

All results from a given calculation for C₄H₁₀O (1-Butanol)

using model chemistry: BLYP/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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All results from a given calculation for C4H10O (1-Butanol)

using model chemistry: BLYP/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₄H₁₀O (1-Butanol)