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 QCISD/6-311G*

	hartrees
Energy at 0K	-193.810741
Energy at 298.15K	-193.819695
Nuclear repulsion energy	130.294877

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 QCISD/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3852	3688	9.37
2	A'	3113	2980	37.34
3	A'	3053	2923	25.74
4	A'	3033	2904	31.22
5	A'	2988	2861	58.62
6	A'	1562	1496	3.59
7	A'	1540	1474	6.80
8	A'	1525	1460	1.20
9	A'	1503	1439	1.13
10	A'	1452	1390	2.53
11	A'	1380	1321	16.17
12	A'	1295	1240	64.95
13	A'	1123	1075	15.71
14	A'	1107	1059	62.77
15	A'	1070	1024	10.63
16	A'	906	867	5.68
17	A'	466	446	11.57
18	A'	280	268	5.02
19	A"	3110	2978	79.19
20	A"	3087	2956	0.08
21	A"	3020	2891	53.91
22	A"	1532	1467	8.81
23	A"	1346	1288	0.12
24	A"	1295	1239	0.10
25	A"	1211	1160	2.00
26	A"	916	877	3.20
27	A"	772	739	0.42
28	A"	273	261	134.56
29	A"	236	226	5.58
30	A"	126	121	8.37

Unscaled Zero Point Vibrational Energy (zpe) 24085.0 cm^-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 23059.0 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 QCISD/6-311G*

A	B	C
0.88536	0.12681	0.11832

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

Geometric Data calculated at QCISD/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.449	1.232	0.000
C2	0.000	0.739	0.000
C3	0.097	-0.778	0.000
O4	1.475	-1.128	0.000
H5	-1.494	2.327	0.000
H6	-1.991	0.877	0.886
H7	-1.991	0.877	-0.886
H8	0.534	1.116	0.882
H9	0.534	1.116	-0.882
H10	-0.412	-1.183	0.891
H11	-0.412	-1.183	-0.891
H12	1.544	-2.084	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5307	2.5355	3.7575	1.0958	1.0975	1.0975	2.1736	2.1736	2.7755	2.7755	4.4677
C2	1.5307		1.5198	2.3792	2.1804	2.1834	2.1834	1.0977	1.0977	2.1584	2.1584	3.2183
C3	2.5355	1.5198		1.4219	3.4885	2.8074	2.8074	2.1344	2.1344	1.1032	1.1032	1.9502
O4	3.7575	2.3792	1.4219		4.5553	4.1007	4.1007	2.5881	2.5881	2.0872	2.0872	0.9592
H5	1.0958	2.1804	3.4885	4.5553		1.7700	1.7700	2.5214	2.5214	3.7798	3.7798	5.3566
H6	1.0975	2.1834	2.8074	4.1007	1.7700		1.7729	2.5361	3.0915	2.5959	3.1460	4.6961
H7	1.0975	2.1834	2.8074	4.1007	1.7700	1.7729		3.0915	2.5361	3.1460	2.5959	4.6961
H8	2.1736	1.0977	2.1344	2.5881	2.5214	2.5361	3.0915		1.7631	2.4867	3.0537	3.4703
H9	2.1736	1.0977	2.1344	2.5881	2.5214	3.0915	2.5361	1.7631		3.0537	2.4867	3.4703
H10	2.7755	2.1584	1.1032	2.0872	3.7798	2.5959	3.1460	2.4867	3.0537		1.7818	2.3307
H11	2.7755	2.1584	1.1032	2.0872	3.7798	3.1460	2.5959	3.0537	2.4867	1.7818		2.3307
H12	4.4677	3.2183	1.9502	0.9592	5.3566	4.6961	4.6961	3.4703	3.4703	2.3307	2.3307

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	112.437	C1	C2	H8	110.493
C1	C2	H9	110.493	C2	C1	H5	111.145
C2	C1	H6	111.279	C2	C1	H7	111.279
C2	C3	O4	107.910	C2	C3	H10	109.732
C2	C3	H11	109.732	C3	C2	H8	108.181
C3	C2	H9	108.181	C3	O4	H12	108.406
O4	C3	H10	110.873	O4	C3	H11	110.873
H5	C1	H6	107.609	H5	C1	H7	107.609
H6	C1	H7	107.738	H8	C2	H9	106.855
H10	C3	H11	107.720

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at QCISD/6-311G*

	hartrees
Energy at 0K	-193.811406
Energy at 298.15K
HF Energy	-193.151228
Nuclear repulsion energy	132.699743

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 QCISD/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3855	3690	10.80
2	A	3137	3004	26.92
3	A	3105	2973	56.82
4	A	3082	2951	22.10
5	A	3044	2915	46.62
6	A	3037	2907	45.74
7	A	3023	2895	35.54
8	A	2990	2862	63.43
9	A	1560	1494	2.35
10	A	1540	1474	9.82
11	A	1525	1460	8.66
12	A	1514	1450	1.94
13	A	1495	1432	2.32
14	A	1450	1388	5.47
15	A	1408	1348	0.84
16	A	1355	1297	31.72
17	A	1296	1241	0.56
18	A	1282	1227	46.55
19	A	1187	1137	7.37
20	A	1148	1099	11.35
21	A	1103	1056	39.10
22	A	1011	968	33.73
23	A	940	900	2.52
24	A	888	850	2.00
25	A	784	751	0.71
26	A	489	468	9.58
27	A	333	319	9.51
28	A	263	252	120.88
29	A	235	225	13.96
30	A	146	140	8.46

Unscaled Zero Point Vibrational Energy (zpe) 24113.2 cm^-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 23086.0 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 QCISD/6-311G*

A	B	C
0.47506	0.17287	0.14511

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

Geometric Data calculated at QCISD/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.529	-0.519	0.128
C2	-0.633	0.650	-0.286
C3	0.771	0.548	0.289
O4	1.365	-0.643	-0.215
H5	-2.533	-0.419	-0.302
H6	-1.635	-0.564	1.220
H7	-1.103	-1.469	-0.209
H8	-0.553	0.696	-1.380
H9	-1.072	1.603	0.044
H10	0.722	0.524	1.391
H11	1.361	1.432	-0.004
H12	2.239	-0.732	0.170

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5304	2.5414	2.9174	1.0964	1.0981	1.0938	2.1687	2.1723	2.7844	3.4897	3.7745
C2	1.5304		1.5208	2.3809	2.1806	2.1782	2.1717	1.0984	1.0994	2.1595	2.1600	3.2195
C3	2.5414	1.5208		1.4229	3.4935	2.8093	2.7981	2.1359	2.1377	1.1035	1.1022	1.9509
O4	2.9174	2.3809	1.4229		3.9059	3.3264	2.6029	2.6129	3.3238	2.0869	2.0853	0.9591
H5	1.0964	2.1806	3.4935	3.9059		1.7728	1.7763	2.5155	2.5183	3.7882	4.3219	4.8057
H6	1.0981	2.1782	2.8093	3.3264	1.7728		1.7729	3.0850	2.5285	2.6013	3.8020	4.0169
H7	1.0938	2.1717	2.7981	2.6029	1.7763	1.7729		2.5214	3.0818	3.1405	3.8114	3.4434
H8	2.1687	1.0984	2.1359	2.6129	2.5155	3.0850	2.5214		1.7667	3.0554	2.4695	3.4979
H9	2.1723	1.0994	2.1377	3.3238	2.5183	2.5285	3.0818	1.7667		2.4891	2.4392	4.0530
H10	2.7844	2.1595	1.1035	2.0869	3.7882	2.6013	3.1405	3.0554	2.4891		1.7832	2.3172
H11	3.4897	2.1600	1.1022	2.0853	4.3219	3.8020	3.8114	2.4695	2.4392	1.7832		2.3416
H12	3.7745	3.2195	1.9509	0.9591	4.8057	4.0169	3.4434	3.4979	4.0530	2.3172	2.3416

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	112.795	C1	C2	H8	110.085
C1	C2	H9	110.306	C2	C1	H5	111.141
C2	C1	H6	110.856	C2	C1	H7	110.593
C2	C3	O4	107.916	C2	C3	H10	109.730
C2	C3	H11	109.844	C3	C2	H8	108.188
C3	C2	H9	108.269	C3	O4	H12	108.397
O4	C3	H10	110.755	O4	C3	H11	110.707
H5	C1	H6	107.772	H5	C1	H7	108.391
H6	C1	H7	107.968	H8	C2	H9	106.999
H10	C3	H11	107.890

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/6-311G*

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: QCISD/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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