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/cc-pVTZ

	hartrees
Energy at 0K	-194.006276
Energy at 298.15K	-194.015200
HF Energy	-193.190538
Nuclear repulsion energy	130.746052

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3898	3724	28.53
2	A'	3129	2989	32.15
3	A'	3066	2930	24.37
4	A'	3049	2913	27.49
5	A'	3009	2875	51.33
6	A'	1549	1480	3.38
7	A'	1529	1461	4.72
8	A'	1513	1446	0.66
9	A'	1486	1420	2.65
10	A'	1433	1369	0.90
11	A'	1369	1308	8.65
12	A'	1282	1225	50.20
13	A'	1122	1072	20.22
14	A'	1097	1048	68.55
15	A'	1064	1017	11.27
16	A'	903	863	3.76
17	A'	463	442	9.86
18	A'	272	260	3.78
19	A"	3122	2983	67.67
20	A"	3099	2961	0.56
21	A"	3040	2905	39.80
22	A"	1520	1452	6.31
23	A"	1338	1278	0.08
24	A"	1285	1228	0.09
25	A"	1204	1151	1.47
26	A"	911	870	1.91
27	A"	772	737	0.40
28	A"	261	249	103.55
29	A"	229	219	4.71
30	A"	124	118	6.48

Unscaled Zero Point Vibrational Energy (zpe) 24067.6 cm^-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 22996.6 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 QCISD/cc-pVTZ

A	B	C
0.89052	0.12772	0.11911

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

Geometric Data calculated at QCISD/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.447	1.218	0.000
C2	0.000	0.740	0.000
C3	0.098	-0.772	0.000
O4	1.473	-1.120	0.000
H5	-1.498	2.307	0.000
H6	-1.981	0.860	0.882
H7	-1.981	0.860	-0.882
H8	0.527	1.121	0.877
H9	0.527	1.121	-0.877
H10	-0.409	-1.174	0.885
H11	-0.409	-1.174	-0.885
H12	1.534	-2.076	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5237	2.5187	3.7410	1.0897	1.0917	1.0917	2.1619	2.1619	2.7538	2.7538	4.4426
C2	1.5237		1.5146	2.3730	2.1679	2.1720	2.1720	1.0917	1.0917	2.1482	2.1482	3.2067
C3	2.5187	1.5146		1.4193	3.4673	2.7858	2.7858	2.1292	2.1292	1.0963	1.0963	1.9404
O4	3.7410	2.3730	1.4193		4.5360	4.0784	4.0784	2.5857	2.5857	2.0809	2.0809	0.9578
H5	1.0897	2.1679	3.4673	4.5360		1.7620	1.7620	2.5056	2.5056	3.7532	3.7532	5.3295
H6	1.0917	2.1720	2.7858	4.0784	1.7620		1.7633	2.5220	3.0746	2.5708	3.1191	4.6641
H7	1.0917	2.1720	2.7858	4.0784	1.7620	1.7633		3.0746	2.5220	3.1191	2.5708	4.6641
H8	2.1619	1.0917	2.1292	2.5857	2.5056	2.5220	3.0746		1.7541	2.4786	3.0409	3.4644
H9	2.1619	1.0917	2.1292	2.5857	2.5056	3.0746	2.5220	1.7541		3.0409	2.4786	3.4644
H10	2.7538	2.1482	1.0963	2.0809	3.7532	2.5708	3.1191	2.4786	3.0409		1.7693	2.3178
H11	2.7538	2.1482	1.0963	2.0809	3.7532	3.1191	2.5708	3.0409	2.4786	1.7693		2.3178
H12	4.4426	3.2067	1.9404	0.9578	5.3295	4.6641	4.6641	3.4644	3.4644	2.3178	2.3178

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	111.990	C1	C2	H8	110.419
C1	C2	H9	110.419	C2	C1	H5	111.014
C2	C1	H6	111.223	C2	C1	H7	111.223
C2	C3	O4	107.918	C2	C3	H10	109.691
C2	C3	H11	109.691	C3	C2	H8	108.472
C3	C2	H9	108.472	C3	O4	H12	107.848
O4	C3	H10	110.972	O4	C3	H11	110.972
H5	C1	H6	107.747	H5	C1	H7	107.747
H6	C1	H7	107.719	H8	C2	H9	106.905
H10	C3	H11	107.594

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at QCISD/cc-pVTZ

	hartrees
Energy at 0K	-194.006581
Energy at 298.15K
HF Energy	-193.190390
Nuclear repulsion energy	133.029533

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3900	3727	30.51
2	A	3144	3004	24.16
3	A	3120	2982	48.39
4	A	3096	2958	18.22
5	A	3062	2926	56.20
6	A	3052	2916	35.50
7	A	3045	2910	16.27
8	A	3012	2878	54.70
9	A	1545	1476	2.16
10	A	1529	1461	6.57
11	A	1515	1448	6.26
12	A	1497	1431	2.14
13	A	1481	1415	3.53
14	A	1432	1368	3.19
15	A	1398	1335	0.85
16	A	1342	1283	21.10
17	A	1290	1233	1.03
18	A	1269	1212	38.56
19	A	1181	1129	6.56
20	A	1145	1094	15.92
21	A	1094	1045	35.61
22	A	1005	960	35.90
23	A	937	896	1.92
24	A	885	846	1.46
25	A	783	748	0.68
26	A	480	459	7.70
27	A	328	313	6.40
28	A	248	237	96.94
29	A	227	217	5.03
30	A	140	133	8.82

Unscaled Zero Point Vibrational Energy (zpe) 24090.9 cm^-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 23018.9 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/cc-pVTZ

A	B	C
0.48107	0.17231	0.14551

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

Geometric Data calculated at QCISD/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.531	-0.516	0.129
C2	-0.632	0.643	-0.292
C3	0.763	0.543	0.296
O4	1.375	-0.633	-0.219
H5	-2.522	-0.428	-0.316
H6	-1.651	-0.539	1.214
H7	-1.099	-1.467	-0.181
H8	-0.545	0.675	-1.380
H9	-1.069	1.593	0.024
H10	0.700	0.499	1.389
H11	1.345	1.430	0.026
H12	2.239	-0.720	0.183

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5258	2.5321	2.9290	1.0902	1.0922	1.0888	2.1605	2.1623	2.7560	3.4741	3.7759
C2	1.5258		1.5170	2.3795	2.1723	2.1686	2.1637	1.0921	1.0928	2.1494	2.1516	3.2138
C3	2.5321	1.5170		1.4222	3.4798	2.8004	2.7813	2.1298	2.1293	1.0963	1.0947	1.9462
O4	2.9290	2.3795	1.4222		3.9041	3.3498	2.6117	2.5974	3.3152	2.0796	2.0780	0.9573
H5	1.0902	2.1723	3.4798	3.9041		1.7641	1.7672	2.5016	2.5122	3.7613	4.3039	4.7966
H6	1.0922	2.1686	2.8004	3.3498	1.7641		1.7638	3.0703	2.5107	2.5759	3.7769	4.0285
H7	1.0888	2.1637	2.7813	2.6117	1.7672	1.7638		2.5167	3.0673	3.0932	3.7962	3.4405
H8	2.1605	1.0921	2.1298	2.5974	2.5016	3.0703	2.5167		1.7572	3.0412	2.4737	3.4849
H9	2.1623	1.0928	2.1293	3.3152	2.5122	2.5107	3.0673	1.7572		2.4882	2.4195	4.0403
H10	2.7560	2.1494	1.0963	2.0796	3.7613	2.5759	3.0932	3.0412	2.4882		1.7722	2.3044
H11	3.4741	2.1516	1.0947	2.0780	4.3039	3.7769	3.7962	2.4737	2.4195	1.7722		2.3344
H12	3.7759	3.2138	1.9462	0.9573	4.7966	4.0285	3.4405	3.4849	4.0403	2.3044	2.3344

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	112.642	C1	C2	H8	110.127
C1	C2	H9	110.231	C2	C1	H5	111.184
C2	C1	H6	110.765	C2	C1	H7	110.581
C2	C3	O4	108.067	C2	C3	H10	109.621
C2	C3	H11	109.891	C3	C2	H8	108.328
C3	C2	H9	108.257	C3	O4	H12	108.156
O4	C3	H10	110.656	O4	C3	H11	110.630
H5	C1	H6	107.861	H5	C1	H7	108.388
H6	C1	H7	107.945	H8	C2	H9	107.072
H10	C3	H11	107.974

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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