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 CCD/6-31+G**

	hartrees
Energy at 0K	-193.806349
Energy at 298.15K	-193.815262
Nuclear repulsion energy	130.415570

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 CCD/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3928	3701	27.38
2	A'	3193	3009	34.22
3	A'	3121	2941	25.23
4	A'	3103	2924	32.84
5	A'	3067	2890	54.10
6	A'	1582	1491	3.65
7	A'	1558	1469	5.11
8	A'	1545	1456	0.93
9	A'	1502	1416	7.31
10	A'	1470	1386	1.38
11	A'	1389	1309	3.64
12	A'	1284	1210	55.04
13	A'	1126	1061	14.18
14	A'	1108	1044	71.99
15	A'	1076	1014	18.18
16	A'	916	863	3.91
17	A'	466	439	11.34
18	A'	280	264	4.98
19	A"	3186	3002	71.38
20	A"	3164	2982	1.51
21	A"	3107	2928	40.81
22	A"	1550	1460	6.81
23	A"	1350	1272	0.26
24	A"	1301	1226	0.00
25	A"	1221	1150	1.86
26	A"	924	871	1.81
27	A"	781	736	0.09
28	A"	246	232	94.51
29	A"	232	218	36.90
30	A"	119	112	13.75

Unscaled Zero Point Vibrational Energy (zpe) 24446.8 cm^-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 23036.2 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 CCD/6-31+G**

A	B	C
0.88916	0.12689	0.11839

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

Geometric Data calculated at CCD/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.448	1.231	0.000
C2	0.000	0.741	0.000
C3	0.092	-0.774	0.000
O4	1.475	-1.131	0.000
H5	-1.491	2.320	0.000
H6	-1.984	0.876	0.883
H7	-1.984	0.876	-0.883
H8	0.529	1.118	0.878
H9	0.529	1.118	-0.878
H10	-0.409	-1.179	0.887
H11	-0.409	-1.179	-0.887
H12	1.551	-2.090	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5283	2.5281	3.7578	1.0901	1.0919	1.0919	2.1657	2.1657	2.7696	2.7696	4.4740
C2	1.5283		1.5179	2.3834	2.1713	2.1756	2.1756	1.0921	1.0921	2.1540	2.1540	3.2278
C3	2.5281	1.5179		1.4280	3.4755	2.7953	2.7953	2.1311	2.1311	1.0962	1.0962	1.9641
O4	3.7578	2.3834	1.4280		4.5502	4.0955	4.0955	2.5933	2.5933	2.0831	2.0831	0.9618
H5	1.0901	2.1713	3.4755	4.5502		1.7627	1.7627	2.5086	2.5086	3.7679	3.7679	5.3568
H6	1.0919	2.1756	2.7953	4.0955	1.7627		1.7654	2.5243	3.0777	2.5890	3.1358	4.6978
H7	1.0919	2.1756	2.7953	4.0955	1.7627	1.7654		3.0777	2.5243	3.1358	2.5890	4.6978
H8	2.1657	1.0921	2.1311	2.5933	2.5086	2.5243	3.0777		1.7561	2.4812	3.0447	3.4795
H9	2.1657	1.0921	2.1311	2.5933	2.5086	3.0777	2.5243	1.7561		3.0447	2.4812	3.4795
H10	2.7696	2.1540	1.0962	2.0831	3.7679	2.5890	3.1358	2.4812	3.0447		1.7731	2.3360
H11	2.7696	2.1540	1.0962	2.0831	3.7679	3.1358	2.5890	3.0447	2.4812	1.7731		2.3360
H12	4.4740	3.2278	1.9641	0.9618	5.3568	4.6978	4.6978	3.4795	3.4795	2.3360	2.3360

picture of 1-Propanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.178	C1	C2	H8	110.366
C1	C2	H9	110.366	C2	C1	H5	110.938
C2	C1	H6	111.168	C2	C1	H7	111.168
C2	C3	O4	107.970	C2	C3	H10	109.924
C2	C3	H11	109.924	C3	C2	H8	108.370
C3	C2	H9	108.370	C3	O4	H12	108.980
O4	C3	H10	110.537	O4	C3	H11	110.537
H5	C1	H6	107.768	H5	C1	H7	107.768
H6	C1	H7	107.874	H8	C2	H9	107.021
H10	C3	H11	107.952

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CCD/6-31+G**

	hartrees
Energy at 0K	-193.806678
Energy at 298.15K
HF Energy	-193.132828
Nuclear repulsion energy	132.708597

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 CCD/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3931	3704	29.74
2	A	3211	3025	25.03
3	A	3183	2999	51.03
4	A	3156	2974	22.87
5	A	3119	2939	71.17
6	A	3107	2928	31.68
7	A	3104	2924	12.13
8	A	3070	2893	58.09
9	A	1577	1486	2.49
10	A	1557	1467	7.67
11	A	1544	1455	6.99
12	A	1531	1443	1.69
13	A	1493	1407	6.26
14	A	1469	1384	2.89
15	A	1425	1343	2.23
16	A	1353	1275	15.33
17	A	1302	1227	0.33
18	A	1273	1199	46.62
19	A	1195	1126	7.76
20	A	1150	1084	13.06
21	A	1107	1043	40.13
22	A	1016	957	39.68
23	A	950	895	2.16
24	A	894	842	1.28
25	A	793	747	1.12
26	A	487	459	9.38
27	A	332	313	9.02
28	A	252	237	123.79
29	A	232	219	6.80
30	A	141	133	12.42

Unscaled Zero Point Vibrational Energy (zpe) 24477.1 cm^-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 23064.8 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 CCD/6-31+G**

A	B	C
0.47808	0.17178	0.14465

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

Geometric Data calculated at CCD/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.533	-0.519	0.129
C2	-0.635	0.643	-0.290
C3	0.765	0.551	0.292
O4	1.376	-0.639	-0.213
H5	-2.532	-0.412	-0.298
H6	-1.635	-0.557	1.216
H7	-1.117	-1.468	-0.206
H8	-0.552	0.681	-1.379
H9	-1.073	1.592	0.032
H10	0.713	0.517	1.387
H11	1.350	1.431	0.005
H12	2.257	-0.721	0.163

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5278	2.5405	2.9321	1.0908	1.0924	1.0889	2.1629	2.1634	2.7749	3.4832	3.7964
C2	1.5278		1.5190	2.3864	2.1704	2.1702	2.1672	1.0927	1.0939	2.1552	2.1560	3.2300
C3	2.5405	1.5190		1.4303	3.4845	2.8000	2.8044	2.1317	2.1284	1.0964	1.0949	1.9655
O4	2.9321	2.3864	1.4303		3.9153	3.3340	2.6272	2.6112	3.3224	2.0824	2.0812	0.9617
H5	1.0908	2.1704	3.4845	3.9153		1.7652	1.7680	2.5067	2.5005	3.7716	4.3076	4.8211
H6	1.0924	2.1702	2.8000	3.3340	1.7652		1.7659	3.0726	2.5177	2.5871	3.7853	4.0356
H7	1.0889	2.1672	2.8044	2.6272	1.7680	1.7659		2.5128	3.0699	3.1339	3.8122	3.4755
H8	2.1629	1.0927	2.1317	2.6112	2.5067	3.0726	2.5128		1.7590	3.0458	2.4690	3.4979
H9	2.1634	1.0939	2.1284	3.3224	2.5005	2.5177	3.0699	1.7590		2.4864	2.4290	4.0574
H10	2.7749	2.1552	1.0964	2.0824	3.7716	2.5871	3.1339	3.0458	2.4864		1.7752	2.3274
H11	3.4832	2.1560	1.0949	2.0812	4.3076	3.7853	3.8122	2.4690	2.4290	1.7752		2.3404
H12	3.7964	3.2300	1.9655	0.9617	4.8211	4.0356	3.4755	3.4979	4.0574	2.3274	2.3404

picture of 1-Propanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.984	C1	C2	H8	110.141
C1	C2	H9	110.108	C2	C1	H5	110.854
C2	C1	H6	110.741	C2	C1	H7	110.714
C2	C3	O4	107.990	C2	C3	H10	109.938
C2	C3	H11	110.083	C3	C2	H8	108.308
C3	C2	H9	107.989	C3	O4	H12	108.938
O4	C3	H10	110.310	O4	C3	H11	110.307
H5	C1	H6	107.909	H5	C1	H7	108.410
H6	C1	H7	108.107	H8	C2	H9	107.109
H10	C3	H11	108.214

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₃H₇OH (1-Propanol)

using model chemistry: CCD/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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 C3H7OH (1-Propanol)

using model chemistry: CCD/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₃H₇OH (1-Propanol)