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/3-21G

	hartrees
Energy at 0K	-192.479231
Energy at 298.15K	-192.488192
Nuclear repulsion energy	128.440936

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3469	3362	2.38
2	A'	3092	2997	30.78
3	A'	3052	2958	15.52
4	A'	3021	2928	20.73
5	A'	2975	2883	39.29
6	A'	1608	1559	3.06
7	A'	1582	1534	4.81
8	A'	1572	1524	1.93
9	A'	1492	1446	5.21
10	A'	1472	1427	3.17
11	A'	1388	1345	4.00
12	A'	1288	1248	52.59
13	A'	1120	1086	7.20
14	A'	1029	997	26.09
15	A'	998	968	26.44
16	A'	883	855	10.13
17	A'	446	432	10.82
18	A'	271	262	7.11
19	A"	3101	3005	54.53
20	A"	3072	2977	4.75
21	A"	2999	2907	55.76
22	A"	1580	1532	7.13
23	A"	1366	1324	0.84
24	A"	1305	1265	0.00
25	A"	1205	1168	0.82
26	A"	947	918	3.42
27	A"	796	771	0.71
28	A"	294	285	135.72
29	A"	240	232	5.58
30	A"	130	126	5.12

Unscaled Zero Point Vibrational Energy (zpe) 23896.0 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 23160.0 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/3-21G

A	B	C
0.85347	0.12386	0.11526

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

Geometric Data calculated at QCISD/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.470	1.246	0.000
C2	0.000	0.745	0.000
C3	0.076	-0.794	0.000
O4	1.511	-1.127	0.000
H5	-1.508	2.344	0.000
H6	-2.002	0.882	0.892
H7	-2.002	0.882	-0.892
H8	0.534	1.112	0.887
H9	0.534	1.112	-0.887
H10	-0.439	-1.190	0.894
H11	-0.439	-1.190	-0.894
H12	1.594	-2.117	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5532	2.5593	3.8102	1.0989	1.1004	1.1004	2.1962	2.1962	2.7916	2.7916	4.5490
C2	1.5532		1.5403	2.4054	2.1980	2.1961	2.1961	1.0989	1.0989	2.1753	2.1753	3.2754
C3	2.5593	1.5403		1.4736	3.5148	2.8147	2.8147	2.1513	2.1513	1.1044	1.1044	2.0134
O4	3.8102	2.4054	1.4736		4.6000	4.1443	4.1443	2.5984	2.5984	2.1459	2.1459	0.9938
H5	1.0989	2.1980	3.5148	4.6000		1.7824	1.7824	2.5448	2.5448	3.7984	3.7984	5.4331
H6	1.1004	2.1961	2.8147	4.1443	1.7824		1.7844	2.5467	3.1068	2.5955	3.1505	4.7665
H7	1.1004	2.1961	2.8147	4.1443	1.7824	1.7844		3.1068	2.5467	3.1505	2.5955	4.7665
H8	2.1962	1.0989	2.1513	2.5984	2.5448	2.5467	3.1068		1.7746	2.4985	3.0682	3.5119
H9	2.1962	1.0989	2.1513	2.5984	2.5448	3.1068	2.5467	1.7746		3.0682	2.4985	3.5119
H10	2.7916	2.1753	1.1044	2.1459	3.7984	2.5955	3.1505	2.4985	3.0682		1.7871	2.4058
H11	2.7916	2.1753	1.1044	2.1459	3.7984	3.1505	2.5955	3.0682	2.4985	1.7871		2.4058
H12	4.5490	3.2754	2.0134	0.9938	5.4331	4.7665	4.7665	3.5119	3.5119	2.4058	2.4058

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	111.647	C1	C2	H8	110.641
C1	C2	H9	110.641	C2	C1	H5	110.785
C2	C1	H6	110.543	C2	C1	H7	110.543
C2	C3	O4	105.875	C2	C3	H10	109.570
C2	C3	H11	109.570	C3	C2	H8	108.037
C3	C2	H9	108.037	C3	O4	H12	107.788
O4	C3	H10	111.895	O4	C3	H11	111.895
H5	C1	H6	108.273	H5	C1	H7	108.273
H6	C1	H7	108.338	H8	C2	H9	107.695
H10	C3	H11	108.006

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at QCISD/3-21G

	hartrees
Energy at 0K	-192.480584
Energy at 298.15K
HF Energy	-192.040674
Nuclear repulsion energy	131.329822

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3477	3370	1.59
2	A	3132	3035	16.10
3	A	3090	2995	48.99
4	A	3075	2980	11.65
5	A	3040	2946	28.81
6	A	3026	2933	26.15
7	A	3007	2914	52.07
8	A	2979	2888	43.62
9	A	1603	1553	2.87
10	A	1592	1543	5.52
11	A	1573	1525	7.02
12	A	1556	1508	2.73
13	A	1486	1440	7.19
14	A	1458	1413	4.51
15	A	1424	1380	0.27
16	A	1367	1325	12.09
17	A	1299	1259	14.45
18	A	1277	1237	23.28
19	A	1178	1142	5.78
20	A	1136	1101	6.09
21	A	1039	1007	25.04
22	A	980	949	34.25
23	A	952	923	9.91
24	A	853	827	2.72
25	A	793	768	1.30
26	A	483	468	8.52
27	A	333	323	16.17
28	A	275	267	124.58
29	A	248	240	3.17
30	A	160	155	7.68

Unscaled Zero Point Vibrational Energy (zpe) 23944.4 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 23206.9 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 QCISD/3-21G

A	B	C
0.44371	0.17571	0.14484

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

Geometric Data calculated at QCISD/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.503	-0.549	0.140
C2	-0.650	0.673	-0.299
C3	0.770	0.592	0.296
O4	1.347	-0.663	-0.226
H5	-2.488	-0.541	-0.347
H6	-1.653	-0.537	1.231
H7	-0.965	-1.464	-0.131
H8	-0.557	0.686	-1.394
H9	-1.122	1.615	0.019
H10	0.708	0.583	1.398
H11	1.366	1.469	-0.011
H12	2.227	-0.801	0.214

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5531	2.5478	2.8749	1.0991	1.1009	1.0958	2.1848	2.1999	2.7836	3.5101	3.7387
C2	1.5531		1.5419	2.4034	2.2031	2.1931	2.1665	1.0994	1.1006	2.1756	2.1863	3.2727
C3	2.5478	1.5419		1.4763	3.5089	2.8319	2.7240	2.1512	2.1687	1.1042	1.1035	2.0171
O4	2.8749	2.4034	1.4763		3.8381	3.3368	2.4481	2.6093	3.3679	2.1441	2.1428	0.9933
H5	1.0991	2.2031	3.5089	3.8381		1.7854	1.7936	2.5158	2.5783	3.8108	4.3592	4.7547
H6	1.1009	2.1931	2.8319	3.3368	1.7854		1.7854	3.0964	2.5256	2.6180	3.8310	4.0195
H7	1.0958	2.1665	2.7240	2.4481	1.7936	1.7854		2.5266	3.0864	3.0537	3.7481	3.2779
H8	2.1848	1.0994	2.1512	2.6093	2.5158	3.0964	2.5266		1.7835	3.0676	2.4949	3.5419
H9	2.1999	1.1006	2.1687	3.3679	2.5783	2.5256	3.0864	1.7835		2.5132	2.4923	4.1338
H10	2.7836	2.1756	1.1042	2.1441	3.8108	2.6180	3.0537	3.0676	2.5132		1.7900	2.3718
H11	3.5101	2.1863	1.1035	2.1428	4.3592	3.8310	3.7481	2.4949	2.4923	1.7900		2.4381
H12	3.7387	3.2727	2.0171	0.9933	4.7547	4.0195	3.2779	3.5419	4.1338	2.3718	2.4381

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	110.808	C1	C2	H8	109.722
C1	C2	H9	110.839	C2	C1	H5	111.179
C2	C1	H6	110.283	C2	C1	H7	108.514
C2	C3	O4	105.532	C2	C3	H10	109.495
C2	C3	H11	110.370	C3	C2	H8	107.891
C3	C2	H9	109.170	C3	O4	H12	107.924
O4	C3	H10	111.566	O4	C3	H11	111.507
H5	C1	H6	108.494	H5	C1	H7	109.603
H6	C1	H7	108.734	H8	C2	H9	108.328
H10	C3	H11	108.352

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/3-21G

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/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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