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	-193.798223
Energy at 298.15K	-193.807209
Nuclear repulsion energy	130.467812

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'	3909	3680	15.07
2	A'	3190	3003	34.97
3	A'	3118	2935	24.35
4	A'	3101	2920	27.63
5	A'	3046	2867	56.38
6	A'	1591	1498	4.14
7	A'	1568	1476	3.79
8	A'	1552	1462	0.53
9	A'	1513	1425	6.30
10	A'	1473	1386	0.42
11	A'	1393	1312	6.19
12	A'	1294	1218	64.07
13	A'	1133	1067	7.26
14	A'	1108	1043	72.61
15	A'	1078	1015	13.74
16	A'	916	862	4.20
17	A'	466	438	10.39
18	A'	280	263	4.41
19	A"	3182	2996	71.79
20	A"	3160	2974	2.81
21	A"	3081	2900	59.49
22	A"	1559	1468	5.01
23	A"	1357	1277	0.26
24	A"	1307	1230	0.02
25	A"	1226	1155	2.23
26	A"	927	872	2.69
27	A"	782	736	0.08
28	A"	282	265	121.35
29	A"	239	225	5.58
30	A"	129	122	6.09

Unscaled Zero Point Vibrational Energy (zpe) 24479.3 cm^-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 23044.8 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
0.88857	0.12706	0.11850

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	-1.445	1.234	0.000
C2	0.000	0.738	0.000
C3	0.094	-0.777	0.000
O4	1.475	-1.129	0.000
H5	-1.486	2.323	0.000
H6	-1.983	0.880	0.882
H7	-1.983	0.880	-0.882
H8	0.531	1.114	0.877
H9	0.531	1.114	-0.877
H10	-0.417	-1.181	0.884
H11	-0.417	-1.181	-0.884
H12	1.537	-2.089	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5277	2.5321	3.7556	1.0901	1.0919	1.0919	2.1659	2.1659	2.7691	2.7691	4.4641
C2	1.5277		1.5188	2.3791	2.1723	2.1747	2.1747	1.0922	1.0922	2.1540	2.1540	3.2177
C3	2.5321	1.5188		1.4250	3.4795	2.7992	2.7992	2.1306	2.1306	1.0980	1.0980	1.9498
O4	3.7556	2.3791	1.4250		4.5473	4.0944	4.0944	2.5862	2.5862	2.0889	2.0889	0.9620
H5	1.0901	2.1723	3.4795	4.5473		1.7628	1.7628	2.5101	2.5101	3.7683	3.7683	5.3477
H6	1.0919	2.1747	2.7992	4.0944	1.7628		1.7645	2.5250	3.0775	2.5878	3.1334	4.6877
H7	1.0919	2.1747	2.7992	4.0944	1.7628	1.7645		3.0775	2.5250	3.1334	2.5878	4.6877
H8	2.1659	1.0922	2.1306	2.5862	2.5101	2.5250	3.0775		1.7543	2.4832	3.0446	3.4695
H9	2.1659	1.0922	2.1306	2.5862	2.5101	3.0775	2.5250	1.7543		3.0446	2.4832	3.4695
H10	2.7691	2.1540	1.0980	2.0889	3.7683	2.5878	3.1334	2.4832	3.0446		1.7689	2.3289
H11	2.7691	2.1540	1.0980	2.0889	3.7683	3.1334	2.5878	3.0446	2.4832	1.7689		2.3289
H12	4.4641	3.2177	1.9498	0.9620	5.3477	4.6877	4.6877	3.4695	3.4695	2.3289	2.3289

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	112.439	C1	C2	H8	110.417
C1	C2	H9	110.417	C2	C1	H5	111.054
C2	C1	H6	111.140	C2	C1	H7	111.140
C2	C3	O4	107.796	C2	C3	H10	109.752
C2	C3	H11	109.752	C3	C2	H8	108.261
C3	C2	H9	108.261	C3	O4	H12	107.962
O4	C3	H10	111.114	O4	C3	H11	111.114
H5	C1	H6	107.775	H5	C1	H7	107.775
H6	C1	H7	107.798	H8	C2	H9	106.851
H10	C3	H11	107.315

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at QCISD/6-31G**

	hartrees
Energy at 0K	-193.798818
Energy at 298.15K
HF Energy	-193.127027
Nuclear repulsion energy	132.868907

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	3912	3682	16.90
2	A	3211	3022	25.84
3	A	3180	2994	50.96
4	A	3152	2967	23.56
5	A	3108	2926	26.98
6	A	3105	2923	56.52
7	A	3087	2906	43.64
8	A	3050	2871	59.78
9	A	1587	1494	3.09
10	A	1569	1477	5.39
11	A	1554	1463	5.13
12	A	1540	1450	1.31
13	A	1504	1416	6.68
14	A	1471	1385	2.15
15	A	1427	1343	2.47
16	A	1362	1283	19.10
17	A	1304	1228	1.37
18	A	1285	1210	48.85
19	A	1201	1130	8.24
20	A	1156	1088	8.16
21	A	1109	1044	42.07
22	A	1019	959	35.51
23	A	953	897	2.50
24	A	896	844	1.36
25	A	795	748	0.82
26	A	490	461	8.27
27	A	336	316	11.36
28	A	267	251	114.14
29	A	239	225	3.58
30	A	148	139	7.80

Unscaled Zero Point Vibrational Energy (zpe) 24506.7 cm^-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 23070.6 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/6-31G**

A	B	C
0.47603	0.17318	0.14542

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	-1.527	-0.520	0.130
C2	-0.634	0.647	-0.288
C3	0.768	0.551	0.289
O4	1.367	-0.642	-0.217
H5	-2.524	-0.425	-0.303
H6	-1.634	-0.555	1.216
H7	-1.096	-1.465	-0.198
H8	-0.554	0.686	-1.377
H9	-1.074	1.595	0.035
H10	0.717	0.528	1.386
H11	1.353	1.433	0.002
H12	2.237	-0.730	0.184

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5273	2.5374	2.9165	1.0908	1.0924	1.0887	2.1613	2.1649	2.7766	3.4818	3.7695
C2	1.5273		1.5198	2.3812	2.1722	2.1697	2.1633	1.0928	1.0939	2.1544	2.1567	3.2189
C3	2.5374	1.5198		1.4268	3.4840	2.8022	2.7882	2.1312	2.1331	1.0981	1.0968	1.9511
O4	2.9165	2.3812	1.4268		3.8972	3.3261	2.5965	2.6070	3.3204	2.0876	2.0866	0.9619
H5	1.0908	2.1722	3.4840	3.8972		1.7652	1.7690	2.5038	2.5089	3.7761	4.3096	4.7948
H6	1.0924	2.1697	2.8022	3.3261	1.7652		1.7654	3.0713	2.5165	2.5938	3.7879	4.0094
H7	1.0887	2.1633	2.7882	2.5965	1.7690	1.7654		2.5114	3.0685	3.1251	3.7993	3.4341
H8	2.1613	1.0928	2.1312	2.6070	2.5038	3.0713	2.5114		1.7585	3.0451	2.4690	3.4967
H9	2.1649	1.0939	2.1331	3.3204	2.5089	2.5165	3.0685	1.7585		2.4842	2.4327	4.0484
H10	2.7766	2.1544	1.0981	2.0876	3.7761	2.5938	3.1251	3.0451	2.4842		1.7716	2.3099
H11	3.4818	2.1567	1.0968	2.0866	4.3096	3.7879	3.7993	2.4690	2.4327	1.7716		2.3438
H12	3.7695	3.2189	1.9511	0.9619	4.7948	4.0094	3.4341	3.4967	4.0484	2.3099	2.3438

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	112.758	C1	C2	H8	110.048
C1	C2	H9	110.267	C2	C1	H5	111.035
C2	C1	H6	110.739	C2	C1	H7	110.450
C2	C3	O4	107.784	C2	C3	H10	109.720
C2	C3	H11	109.968	C3	C2	H8	108.217
C3	C2	H9	108.296	C3	O4	H12	107.947
O4	C3	H10	110.876	O4	C3	H11	110.868
H5	C1	H6	107.909	H5	C1	H7	108.522
H6	C1	H7	108.082	H8	C2	H9	107.065
H10	C3	H11	107.630

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)