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/6-31G*

	hartrees
Energy at 0K	-193.728837
Energy at 298.15K	-193.737825
HF Energy	-193.108640
Nuclear repulsion energy	130.154193

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3768	3588	14.31
2	A'	3141	2991	33.11
3	A'	3075	2929	23.23
4	A'	3060	2914	26.19
5	A'	3006	2863	53.06
6	A'	1583	1507	3.42
7	A'	1560	1486	5.27
8	A'	1546	1473	1.08
9	A'	1507	1436	4.24
10	A'	1468	1398	1.29
11	A'	1390	1324	10.90
12	A'	1298	1236	62.66
13	A'	1130	1076	4.80
14	A'	1108	1055	69.32
15	A'	1077	1025	16.02
16	A'	915	872	5.02
17	A'	466	444	10.88
18	A'	282	268	4.83
19	A"	3135	2985	68.38
20	A"	3112	2964	2.29
21	A"	3038	2893	56.75
22	A"	1551	1477	6.74
23	A"	1350	1286	0.35
24	A"	1301	1239	0.02
25	A"	1222	1163	1.75
26	A"	927	882	2.87
27	A"	783	745	0.35
28	A"	291	278	129.50
29	A"	241	230	3.85
30	A"	131	125	6.07

Unscaled Zero Point Vibrational Energy (zpe) 24231.3 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 23075.4 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/6-31G*

A	B	C
0.88170	0.12683	0.11827

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.447	1.231	0.000
C2	0.000	0.738	0.000
C3	0.093	-0.778	0.000
O4	1.477	-1.124	0.000
H5	-1.488	2.326	0.000
H6	-1.988	0.875	0.887
H7	-1.988	0.875	-0.887
H8	0.535	1.116	0.882
H9	0.535	1.116	-0.882
H10	-0.419	-1.185	0.890
H11	-0.419	-1.185	-0.890
H12	1.543	-2.092	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5286	2.5314	3.7539	1.0965	1.0982	1.0982	2.1719	2.1719	2.7717	2.7717	4.4698
C2	1.5286		1.5191	2.3763	2.1766	2.1813	2.1813	1.0983	1.0983	2.1594	2.1594	3.2233
C3	2.5314	1.5191		1.4261	3.4841	2.8023	2.8023	2.1358	2.1358	1.1040	1.1040	1.9564
O4	3.7539	2.3763	1.4261		4.5490	4.0973	4.0973	2.5851	2.5851	2.0948	2.0948	0.9706
H5	1.0965	2.1766	3.4841	4.5490		1.7727	1.7727	2.5165	2.5165	3.7765	3.7765	5.3581
H6	1.0982	2.1813	2.8023	4.0973	1.7727		1.7746	2.5340	3.0904	2.5896	3.1408	4.6967
H7	1.0982	2.1813	2.8023	4.0973	1.7727	1.7746		3.0904	2.5340	3.1408	2.5896	4.6967
H8	2.1719	1.0983	2.1358	2.5851	2.5165	2.5340	3.0904		1.7634	2.4904	3.0563	3.4767
H9	2.1719	1.0983	2.1358	2.5851	2.5165	3.0904	2.5340	1.7634		3.0563	2.4904	3.4767
H10	2.7717	2.1594	1.1040	2.0948	3.7765	2.5896	3.1408	2.4904	3.0563		1.7799	2.3373
H11	2.7717	2.1594	1.1040	2.0948	3.7765	3.1408	2.5896	3.0563	2.4904	1.7799		2.3373
H12	4.4698	3.2233	1.9564	0.9706	5.3581	4.6967	4.6967	3.4767	3.4767	2.3373	2.3373

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	112.316	C1	C2	H8	110.471
C1	C2	H9	110.471	C2	C1	H5	110.949
C2	C1	H6	111.224	C2	C1	H7	111.224
C2	C3	O4	107.532	C2	C3	H10	109.806
C2	C3	H11	109.806	C3	C2	H8	108.298
C3	C2	H9	108.298	C3	O4	H12	107.914
O4	C3	H10	111.137	O4	C3	H11	111.137
H5	C1	H6	107.745	H5	C1	H7	107.745
H6	C1	H7	107.790	H8	C2	H9	106.795
H10	C3	H11	107.429

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-193.729426
Energy at 298.15K
HF Energy	-193.108788
Nuclear repulsion energy	132.523422

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3772	3592	16.19
2	A	3166	3015	23.46
3	A	3134	2984	48.30
4	A	3106	2958	23.06
5	A	3067	2920	13.27
6	A	3064	2918	64.99
7	A	3045	2899	43.07
8	A	3011	2868	56.17
9	A	1578	1503	2.46
10	A	1560	1485	7.72
11	A	1546	1472	6.47
12	A	1535	1462	1.51
13	A	1498	1427	5.24
14	A	1467	1397	3.65
15	A	1421	1353	1.38
16	A	1359	1294	25.25
17	A	1298	1236	3.69
18	A	1286	1225	43.49
19	A	1197	1140	7.24
20	A	1153	1098	8.05
21	A	1109	1056	40.20
22	A	1016	968	37.53
23	A	952	906	2.73
24	A	895	853	1.50
25	A	794	756	0.63
26	A	491	467	8.57
27	A	338	322	12.93
28	A	271	258	118.51
29	A	238	227	4.18
30	A	147	140	8.23

Unscaled Zero Point Vibrational Energy (zpe) 24256.3 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 23099.2 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 QCISD/6-31G*

A	B	C
0.47427	0.17243	0.14495

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.530	-0.520	0.130
C2	-0.634	0.647	-0.289
C3	0.768	0.551	0.291
O4	1.369	-0.642	-0.218
H5	-2.531	-0.425	-0.307
H6	-1.640	-0.553	1.223
H7	-1.098	-1.471	-0.196
H8	-0.550	0.682	-1.384
H9	-1.077	1.602	0.030
H10	0.716	0.524	1.393
H11	1.357	1.438	0.005
H12	2.247	-0.730	0.187

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5290	2.5398	2.9221	1.0970	1.0985	1.0946	2.1674	2.1713	2.7797	3.4902	3.7831
C2	1.5290		1.5206	2.3831	2.1787	2.1767	2.1698	1.0986	1.1000	2.1608	2.1630	3.2288
C3	2.5398	1.5206		1.4296	3.4921	2.8084	2.7942	2.1356	2.1390	1.1037	1.1027	1.9598
O4	2.9221	2.3831	1.4296		3.9075	3.3377	2.6027	2.6073	3.3284	2.0933	2.0920	0.9707
H5	1.0970	2.1787	3.4921	3.9075		1.7746	1.7782	2.5123	2.5168	3.7861	4.3229	4.8137
H6	1.0985	2.1767	2.8084	3.3377	1.7746		1.7748	3.0839	2.5263	2.5966	3.7992	4.0273
H7	1.0946	2.1698	2.7942	2.6027	1.7782	1.7748		2.5197	3.0810	3.1300	3.8119	3.4475
H8	2.1674	1.0986	2.1356	2.6073	2.5123	3.0839	2.5197		1.7671	3.0565	2.4775	3.5054
H9	2.1713	1.1000	2.1390	3.3284	2.5168	2.5263	3.0810	1.7671		2.4967	2.4398	4.0634
H10	2.7797	2.1608	1.1037	2.0933	3.7861	2.5966	3.1300	3.0565	2.4967		1.7817	2.3182
H11	3.4902	2.1630	1.1027	2.0920	4.3229	3.7992	3.8119	2.4775	2.4398	1.7817		2.3508
H12	3.7831	3.2288	1.9598	0.9707	4.8137	4.0273	3.4475	3.5054	4.0634	2.3182	2.3508

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	112.785	C1	C2	H8	110.069
C1	C2	H9	110.292	C2	C1	H5	111.061
C2	C1	H6	110.810	C2	C1	H7	110.500
C2	C3	O4	107.721	C2	C3	H10	109.833
C2	C3	H11	110.067	C3	C2	H8	108.170
C3	C2	H9	108.348	C3	O4	H12	107.933
O4	C3	H10	110.786	O4	C3	H11	110.740
H5	C1	H6	107.854	H5	C1	H7	108.457
H6	C1	H7	108.050	H8	C2	H9	106.978
H10	C3	H11	107.703

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/6-31G*

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/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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