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 B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-233.610523
Energy at 298.15K	-233.621500
HF Energy	-233.610523
Nuclear repulsion energy	184.389329

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3777	3728	18.48
2	A'	3038	2998	45.64
3	A'	2970	2931	68.75
4	A'	2966	2927	21.03
5	A'	2951	2913	24.71
6	A'	2905	2867	59.92
7	A'	1492	1473	2.63
8	A'	1479	1460	5.61
9	A'	1467	1448	0.44
10	A'	1461	1442	0.16
11	A'	1414	1396	5.60
12	A'	1383	1365	1.87
13	A'	1359	1341	3.33
14	A'	1289	1272	13.11
15	A'	1219	1203	33.50
16	A'	1090	1076	0.40
17	A'	1038	1024	0.04
18	A'	1015	1002	104.74
19	A'	973	960	2.67
20	A'	888	877	14.73
21	A'	432	427	13.06
22	A'	390	385	0.22
23	A'	183	181	2.20
24	A"	3034	2995	74.24
25	A"	3011	2972	38.27
26	A"	2975	2936	4.57
27	A"	2931	2893	42.27
28	A"	1472	1453	6.92
29	A"	1303	1286	0.02
30	A"	1290	1273	1.01
31	A"	1222	1207	0.04
32	A"	1158	1143	1.04
33	A"	939	927	0.01
34	A"	800	790	0.62
35	A"	730	720	1.97
36	A"	246	243	72.96
37	A"	239	236	31.93
38	A"	107	105	0.74
39	A"	99	98	5.51

Unscaled Zero Point Vibrational Energy (zpe) 29367.4 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 28985.6 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 B97D3/6-311+G(3df,2p)

A	B	C
0.62575	0.06548	0.06202

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.348	-0.359	0.000
C2	0.000	0.346	0.000
C3	-1.177	-0.634	0.000
C4	-2.535	0.074	0.000
O5	2.383	0.634	0.000
H6	1.433	-1.004	0.890
H7	1.433	-1.004	-0.890
H8	-0.056	0.999	0.880
H9	-0.056	0.999	-0.880
H10	-1.107	-1.290	0.878
H11	-1.107	-1.290	-0.878
H12	-3.361	-0.645	0.000
H13	-2.646	0.712	0.884
H14	-2.646	0.712	-0.884
H15	3.235	0.185	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5213	2.5404	3.9071	1.4339	1.1024	1.1024	2.1429	2.1429	2.7686	2.7686	4.7183	4.2284	4.2284	1.9637
C2	1.5213		1.5315	2.5494	2.4000	2.1602	2.1602	1.0976	1.0976	2.1616	2.1616	3.5042	2.8134	2.8134	3.2391
C3	2.5404	1.5315		1.5311	3.7789	2.7821	2.7821	2.1673	2.1673	1.0986	1.0986	2.1843	2.1793	2.1793	4.4877
C4	3.9071	2.5494	1.5311		4.9493	4.2065	4.2065	2.7880	2.7880	2.1614	2.1614	1.0951	1.0960	1.0960	5.7710
O5	1.4339	2.4000	3.7789	4.9493		2.0925	2.0925	2.6186	2.6186	4.0804	4.0804	5.8846	5.1059	5.1059	0.9635
H6	1.1024	2.1602	2.7821	4.2065	2.0925		1.7794	2.4963	3.0600	2.5554	3.1074	4.8892	4.4247	4.7670	2.3357
H7	1.1024	2.1602	2.7821	4.2065	2.0925	1.7794		3.0600	2.4963	3.1074	2.5554	4.8892	4.7670	4.4247	2.3357
H8	2.1429	1.0976	2.1673	2.7880	2.6186	2.4963	3.0600		1.7602	2.5187	3.0718	3.7946	2.6050	3.1462	3.5031
H9	2.1429	1.0976	2.1673	2.7880	2.6186	3.0600	2.4963	1.7602		3.0718	2.5187	3.7946	3.1462	2.6050	3.5031
H10	2.7686	2.1616	1.0986	2.1614	4.0804	2.5554	3.1074	2.5187	3.0718		1.7565	2.5044	2.5253	3.0795	4.6690
H11	2.7686	2.1616	1.0986	2.1614	4.0804	3.1074	2.5554	3.0718	2.5187	1.7565		2.5044	3.0795	2.5253	4.6690
H12	4.7183	3.5042	2.1843	1.0951	5.8846	4.8892	4.8892	3.7946	3.7946	2.5044	2.5044		1.7704	1.7704	6.6485
H13	4.2284	2.8134	2.1793	1.0960	5.1059	4.4247	4.7670	2.6050	3.1462	2.5253	3.0795	1.7704		1.7681	5.9701
H14	4.2284	2.8134	2.1793	1.0960	5.1059	4.7670	4.4247	3.1462	2.6050	3.0795	2.5253	1.7704	1.7681		5.9701
H15	1.9637	3.2391	4.4877	5.7710	0.9635	2.3357	2.3357	3.5031	3.5031	4.6690	4.6690	6.6485	5.9701	5.9701

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	112.690	C1	C2	H8	108.703
C1	C2	H9	108.703	C1	O5	H15	108.437
C2	C1	O5	108.382	C2	C1	H6	109.830
C2	C1	H7	109.830	C2	C3	C4	112.678
C2	C3	H10	109.446	C2	C3	H11	109.446
C3	C2	H8	109.959	C3	C2	H9	109.959
C3	C4	H12	111.389	C3	C4	H13	111.059
C3	C4	H14	111.059	C4	C3	H10	109.440
C4	C3	H11	109.440	O5	C1	H6	110.572
O5	C1	H7	110.572	H6	C1	H7	107.655
H8	C2	H9	106.631	H10	C3	H11	106.181
H12	C4	H13	107.803	H12	C4	H14	107.803
H13	C4	H14	107.557

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.019
2	C	-0.114
3	C	-0.166
4	C	-0.432
5	O	-0.588
6	H	0.111
7	H	0.111
8	H	0.122
9	H	0.122
10	H	0.125
11	H	0.125
12	H	0.114
13	H	0.125
14	H	0.125
15	H	0.203

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

	x	y	z	Total
	0.079	-1.530	0.000	1.532
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.604	-3.646	0.000
y	-3.646	-35.327	0.000
z	0.000	0.000	-33.552

Traceless
	x	y	z
x	3.836	-3.646	0.000
y	-3.646	-3.249	0.000
z	0.000	0.000	-0.586

Polar
3z²-r²	-1.172
x²-y²	4.723
xy	-3.646
xz	0.000
yz	0.000

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

	x	y	z
x	10.467	0.091	0.000
y	0.091	8.269	0.000
z	0.000	0.000	7.629

<r²> (average value of r²) Å²

<r²>	188.421
(<r²>)^1/2	13.727

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-233.610642
Energy at 298.15K	-233.621731
HF Energy	-233.610642
Nuclear repulsion energy	187.164460

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3779	3730	21.76
2	A	3036	2996	52.40
3	A	3033	2994	73.74
4	A	3010	2971	2.01
5	A	2992	2953	31.42
6	A	2965	2926	64.66
7	A	2961	2922	46.97
8	A	2954	2916	10.87
9	A	2936	2898	38.46
10	A	2907	2869	70.93
11	A	1485	1466	4.31
12	A	1481	1462	5.02
13	A	1473	1454	6.91
14	A	1467	1448	1.15
15	A	1446	1427	3.05
16	A	1409	1391	6.45
17	A	1386	1368	1.60
18	A	1367	1349	0.56
19	A	1312	1295	2.23
20	A	1304	1287	3.95
21	A	1275	1259	21.80
22	A	1228	1213	3.08
23	A	1211	1195	21.12
24	A	1133	1118	2.76
25	A	1095	1081	1.23
26	A	1045	1031	44.36
27	A	1008	995	36.10
28	A	958	946	5.07
29	A	941	929	9.93
30	A	835	824	11.90
31	A	818	808	1.33
32	A	731	721	0.93
33	A	500	494	9.77
34	A	341	336	2.52
35	A	271	268	27.40
36	A	241	238	5.16
37	A	221	218	73.12
38	A	137	135	6.74
39	A	86	85	0.74

Unscaled Zero Point Vibrational Energy (zpe) 29387.9 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 29005.9 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 B97D3/6-311+G(3df,2p)

A	B	C
0.41952	0.07784	0.07208

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.437	0.522	0.235
C2	-0.001	0.690	-0.231
C3	-0.969	-0.343	0.355
C4	-2.407	-0.146	-0.133
O5	1.940	-0.727	-0.262
H6	2.052	1.356	-0.139
H7	1.478	0.540	1.337
H8	-0.330	1.702	0.043
H9	-0.023	0.639	-1.328
H10	-0.939	-0.279	1.452
H11	-0.621	-1.349	0.095
H12	-3.083	-0.890	0.301
H13	-2.785	0.847	0.136
H14	-2.467	-0.238	-1.224
H15	2.840	-0.843	0.063

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5218	2.5605	3.9190	1.4356	1.1013	1.1027	2.1339	2.1422	2.7879	2.7852	4.7367	4.2364	4.2369	1.9649
C2	1.5218		1.5321	2.5481	2.4038	2.1605	2.1610	1.0990	1.0982	2.1567	2.1551	3.5037	2.8123	2.8152	3.2417
C3	2.5605	1.5321		1.5305	2.9990	3.5012	2.7808	2.1653	2.1663	1.0991	1.0953	2.1842	2.1823	2.1790	3.8531
C4	3.9190	2.5481	1.5305		4.3872	4.7045	4.2097	2.7854	2.7794	2.1641	2.1644	1.0951	1.0967	1.0964	5.2961
O5	1.4356	2.4038	2.9990	4.3872		2.0902	2.0916	3.3390	2.6183	3.3809	2.6597	5.0575	4.9966	4.5374	0.9634
H6	1.1013	2.1605	3.5012	4.7045	2.0902		1.7817	2.4136	2.4963	3.7620	3.8098	5.6220	4.8713	4.9128	2.3451
H7	1.1027	2.1610	2.7808	4.2097	2.0916	1.7817		2.5091	3.0600	2.5549	3.0844	4.8912	4.4400	4.7672	2.3218
H8	2.1339	1.0990	2.1653	2.7854	3.3390	2.4136	2.5091		1.7618	2.5064	3.0648	3.7900	2.6013	3.1518	4.0654
H9	2.1422	1.0982	2.1663	2.7794	2.6183	2.4963	3.0600	1.7618		3.0677	2.5163	3.7889	3.1331	2.5986	3.5105
H10	2.7879	2.1567	1.0991	2.1641	3.3809	3.7620	2.5549	2.5064	3.0677		1.7567	2.5091	2.5316	3.0817	4.0660
H11	2.7852	2.1551	1.0953	2.1644	2.6597	3.8098	3.0844	3.0648	2.5163	1.7567		2.5129	3.0831	2.5259	3.4980
H12	4.7367	3.5037	2.1842	1.0951	5.0575	5.6220	4.8912	3.7900	3.7889	2.5091	2.5129		1.7702	1.7692	5.9282
H13	4.2364	2.8123	2.1823	1.0967	4.9966	4.8713	4.4400	2.6013	3.1331	2.5316	3.0831	1.7702		1.7685	5.8741
H14	4.2369	2.8152	2.1790	1.0964	4.5374	4.9128	4.7672	3.1518	2.5986	3.0817	2.5259	1.7692	1.7685		5.4940
H15	1.9649	3.2417	3.8531	5.2961	0.9634	2.3451	2.3218	4.0654	3.5105	4.0660	3.4980	5.9282	5.8741	5.4940

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	113.861	C1	C2	H8	108.067
C1	C2	H9	108.571	C1	O5	H15	109.452
C2	C1	O5	109.036	C2	C1	H6	109.325
C2	C1	H7	109.387	C2	C3	C4	112.611
C2	C3	H10	109.008	C2	C3	H11	109.104
C3	C2	H8	109.573	C3	C2	H9	109.751
C3	C4	H12	111.401	C3	C4	H13	111.248
C3	C4	H14	111.016	C4	C3	H10	109.589
C4	C3	H11	109.845	O5	C1	H6	110.755
O5	C1	H7	110.832	H6	C1	H7	107.476
H8	C2	H9	106.764	H10	C3	H11	106.494
H12	C4	H13	107.744	H12	C4	H14	107.689
H13	C4	H14	107.563

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.013
2	C	-0.104
3	C	-0.191
4	C	-0.428
5	O	-0.579
6	H	0.097
7	H	0.111
8	H	0.122
9	H	0.136
10	H	0.123
11	H	0.134
12	H	0.113
13	H	0.122
14	H	0.125
15	H	0.206

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

	x	y	z	Total
	0.761	0.878	0.882	1.459
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.434	0.535	1.908
y	0.535	-34.197	-0.553
z	1.908	-0.553	-34.063

Traceless
	x	y	z
x	4.695	0.535	1.908
y	0.535	-2.448	-0.553
z	1.908	-0.553	-2.247

Polar
3z²-r²	-4.494
x²-y²	4.762
xy	0.535
xz	1.908
yz	-0.553

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

	x	y	z
x	10.178	0.061	0.159
y	0.061	8.266	-0.059
z	0.159	-0.059	7.914

<r²> (average value of r²) Å²

<r²>	170.954
(<r²>)^1/2	13.075

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

using model chemistry: B97D3/6-311+G(3df,2p)

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: B97D3/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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