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 CISD/6-31G*

	hartrees
Energy at 0K	-193.641835
Energy at 298.15K	-193.650903
Nuclear repulsion energy	130.843675

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 CISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3926	3635	27.39
2	A'	3229	2989	34.19
3	A'	3163	2929	22.23
4	A'	3147	2913	29.64
5	A'	3101	2871	53.70
6	A'	1625	1505	3.67
7	A'	1601	1483	5.92
8	A'	1587	1469	0.89
9	A'	1552	1437	4.72
10	A'	1510	1398	1.32
11	A'	1429	1323	11.15
12	A'	1329	1230	71.67
13	A'	1166	1079	22.71
14	A'	1141	1057	68.31
15	A'	1103	1022	5.64
16	A'	937	868	5.47
17	A'	478	442	11.19
18	A'	288	267	4.94
19	A"	3223	2984	73.05
20	A"	3201	2963	1.61
21	A"	3133	2901	57.36
22	A"	1592	1474	6.94
23	A"	1390	1286	0.26
24	A"	1338	1239	0.13
25	A"	1256	1163	2.24
26	A"	949	879	3.03
27	A"	801	741	0.34
28	A"	295	273	135.71
29	A"	244	226	4.57
30	A"	135	125	5.99

Unscaled Zero Point Vibrational Energy (zpe) 24934.7 cm^-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 23084.5 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 CISD/6-31G*

A	B	C
0.89305	0.12787	0.11927

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

Geometric Data calculated at CISD/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.443	1.228	0.000
C2	0.000	0.736	0.000
C3	0.095	-0.775	0.000
O4	1.468	-1.123	0.000
H5	-1.485	2.316	0.000
H6	-1.981	0.876	0.881
H7	-1.981	0.876	-0.881
H8	0.531	1.113	0.876
H9	0.531	1.113	-0.876
H10	-0.410	-1.181	0.883
H11	-0.410	-1.181	-0.883
H12	1.542	-2.081	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5242	2.5256	3.7418	1.0894	1.0910	1.0910	2.1621	2.1621	2.7656	2.7656	4.4559
C2	1.5242		1.5146	2.3691	2.1684	2.1724	2.1724	1.0909	1.0909	2.1505	2.1505	3.2114
C3	2.5256	1.5146		1.4164	3.4722	2.7951	2.7951	2.1263	2.1263	1.0958	1.0958	1.9484
O4	3.7418	2.3691	1.4164		4.5333	4.0826	4.0826	2.5775	2.5775	2.0770	2.0770	0.9609
H5	1.0894	2.1684	3.4722	4.5333		1.7603	1.7603	2.5057	2.5057	3.7639	3.7639	5.3383
H6	1.0910	2.1724	2.7951	4.0826	1.7603		1.7627	2.5227	3.0742	2.5875	3.1321	4.6825
H7	1.0910	2.1724	2.7951	4.0826	1.7603	1.7627		3.0742	2.5227	3.1321	2.5875	4.6825
H8	2.1621	1.0909	2.1263	2.5775	2.5057	2.5227	3.0742		1.7510	2.4793	3.0399	3.4623
H9	2.1621	1.0909	2.1263	2.5775	2.5057	3.0742	2.5227	1.7510		3.0399	2.4793	3.4623
H10	2.7656	2.1505	1.0958	2.0770	3.7639	2.5875	3.1321	2.4793	3.0399		1.7669	2.3240
H11	2.7656	2.1505	1.0958	2.0770	3.7639	3.1321	2.5875	3.0399	2.4793	1.7669		2.3240
H12	4.4559	3.2114	1.9484	0.9609	5.3383	4.6825	4.6825	3.4623	3.4623	2.3240	2.3240

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	112.428	C1	C2	H8	110.443
C1	C2	H9	110.443	C2	C1	H5	111.031
C2	C1	H6	111.261	C2	C1	H7	111.261
C2	C3	O4	107.812	C2	C3	H10	109.897
C2	C3	H11	109.897	C3	C2	H8	108.287
C3	C2	H9	108.287	C3	O4	H12	108.571
O4	C3	H10	110.893	O4	C3	H11	110.893
H5	C1	H6	107.675	H5	C1	H7	107.675
H6	C1	H7	107.766	H8	C2	H9	106.752
H10	C3	H11	107.457

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CISD/6-31G*

	hartrees
Energy at 0K	-193.642298
Energy at 298.15K
HF Energy	-193.110134
Nuclear repulsion energy	133.191677

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 CISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3928	3636	29.82
2	A	3251	3010	24.58
3	A	3220	2981	51.63
4	A	3194	2957	23.18
5	A	3155	2921	32.26
6	A	3150	2916	63.36
7	A	3137	2904	30.53
8	A	3104	2873	57.49
9	A	1622	1502	2.54
10	A	1601	1482	8.22
11	A	1587	1469	6.62
12	A	1576	1459	1.47
13	A	1544	1429	5.72
14	A	1510	1398	3.71
15	A	1462	1354	1.50
16	A	1396	1293	26.85
17	A	1338	1239	0.65
18	A	1319	1221	54.85
19	A	1231	1140	9.54
20	A	1190	1102	11.63
21	A	1136	1052	44.84
22	A	1049	971	32.71
23	A	977	905	2.81
24	A	915	848	1.72
25	A	816	755	0.57
26	A	502	465	8.89
27	A	345	320	14.27
28	A	279	258	125.47
29	A	243	225	3.75
30	A	152	141	7.69

Unscaled Zero Point Vibrational Energy (zpe) 24963.3 cm^-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 23111.0 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 CISD/6-31G*

A	B	C
0.48124	0.17328	0.14592

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

Geometric Data calculated at CISD/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.528	-0.516	0.128
C2	-0.631	0.644	-0.287
C3	0.766	0.544	0.290
O4	1.367	-0.636	-0.216
H5	-2.523	-0.416	-0.305
H6	-1.639	-0.553	1.214
H7	-1.105	-1.463	-0.199
H8	-0.549	0.682	-1.375
H9	-1.068	1.593	0.033
H10	0.715	0.514	1.385
H11	1.351	1.426	0.009
H12	2.238	-0.730	0.177

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5239	2.5325	2.9173	1.0900	1.0914	1.0877	2.1569	2.1605	2.7694	3.4748	3.7722
C2	1.5239		1.5154	2.3735	2.1683	2.1678	2.1615	1.0913	1.0927	2.1504	2.1514	3.2148
C3	2.5325	1.5154		1.4177	3.4778	2.8000	2.7877	2.1263	2.1286	1.0959	1.0949	1.9499
O4	2.9173	2.3735	1.4177		3.8966	3.3292	2.6064	2.5974	3.3101	2.0759	2.0746	0.9608
H5	1.0900	2.1683	3.4778	3.8966		1.7627	1.7660	2.4989	2.5030	3.7688	4.3009	4.7955
H6	1.0914	2.1678	2.8000	3.3292	1.7627		1.7633	3.0677	2.5146	2.5899	3.7822	4.0167
H7	1.0877	2.1615	2.7877	2.6064	1.7660	1.7633		2.5084	3.0650	3.1192	3.7979	3.4430
H8	2.1569	1.0913	2.1263	2.5974	2.4989	3.0677	2.5084		1.7554	3.0397	2.4655	3.4882
H9	2.1605	1.0927	2.1286	3.3101	2.5030	2.5146	3.0650	1.7554		2.4842	2.4248	4.0431
H10	2.7694	2.1504	1.0959	2.0759	3.7688	2.5899	3.1192	3.0397	2.4842		1.7689	2.3073
H11	3.4748	2.1514	1.0949	2.0746	4.3009	3.7822	3.7979	2.4655	2.4248	1.7689		2.3377
H12	3.7722	3.2148	1.9499	0.9608	4.7955	4.0167	3.4430	3.4882	4.0431	2.3073	2.3377

picture of 1-Propanol state 1 conformation 2

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

using model chemistry: CISD/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: CISD/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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