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(2df,p)

	hartrees
Energy at 0K	-193.906830
Energy at 298.15K	-193.915754
HF Energy	-193.138292
Nuclear repulsion energy	130.594128

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3917	3711	24.83
2	A'	3165	2998	25.81
3	A'	3096	2934	20.73
4	A'	3082	2920	21.17
5	A'	3029	2869	46.84
6	A'	1564	1482	3.32
7	A'	1542	1461	4.20
8	A'	1526	1446	0.49
9	A'	1496	1418	3.75
10	A'	1445	1369	0.75
11	A'	1375	1302	10.65
12	A'	1289	1221	53.78
13	A'	1130	1071	21.85
14	A'	1100	1043	60.45
15	A'	1069	1013	7.51
16	A'	905	858	4.35
17	A'	462	437	9.62
18	A'	272	258	4.00
19	A"	3160	2994	52.44
20	A"	3136	2971	2.76
21	A"	3062	2901	45.40
22	A"	1533	1453	5.64
23	A"	1340	1270	0.12
24	A"	1290	1222	0.19
25	A"	1211	1147	1.50
26	A"	911	863	2.37
27	A"	771	731	0.53
28	A"	263	249	103.95
29	A"	232	220	6.91
30	A"	127	120	6.09

Unscaled Zero Point Vibrational Energy (zpe) 24249.9 cm^-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 22974.4 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(2df,p)

A	B	C
0.88620	0.12751	0.11888

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

Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.450	1.218	0.000
C2	0.000	0.738	0.000
C3	0.099	-0.777	0.000
O4	1.476	-1.113	0.000
H5	-1.501	2.309	0.000
H6	-1.987	0.860	0.883
H7	-1.987	0.860	-0.883
H8	0.530	1.119	0.878
H9	0.530	1.119	-0.878
H10	-0.409	-1.184	0.886
H11	-0.409	-1.184	-0.886
H12	1.537	-2.069	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5278	2.5265	3.7412	1.0920	1.0938	1.0938	2.1682	2.1682	2.7642	2.7642	4.4414
C2	1.5278		1.5185	2.3672	2.1728	2.1779	2.1779	1.0941	1.0941	2.1555	2.1555	3.1996
C3	2.5265	1.5185		1.4171	3.4765	2.7952	2.7952	2.1336	2.1336	1.0994	1.0994	1.9324
O4	3.7412	2.3672	1.4171		4.5355	4.0822	4.0822	2.5783	2.5783	2.0838	2.0838	0.9575
H5	1.0920	2.1728	3.4765	4.5355		1.7652	1.7652	2.5122	2.5122	3.7655	3.7655	5.3283
H6	1.0938	2.1779	2.7952	4.0822	1.7652		1.7665	2.5297	3.0828	2.5824	3.1306	4.6663
H7	1.0938	2.1779	2.7952	4.0822	1.7652	1.7665		3.0828	2.5297	3.1306	2.5824	4.6663
H8	2.1682	1.0941	2.1336	2.5783	2.5122	2.5297	3.0828		1.7570	2.4865	3.0491	3.4561
H9	2.1682	1.0941	2.1336	2.5783	2.5122	3.0828	2.5297	1.7570		3.0491	2.4865	3.4561
H10	2.7642	2.1555	1.0994	2.0838	3.7655	2.5824	3.1306	2.4865	3.0491		1.7726	2.3138
H11	2.7642	2.1555	1.0994	2.0838	3.7655	3.1306	2.5824	3.0491	2.4865	1.7726		2.3138
H12	4.4414	3.1996	1.9324	0.9575	5.3283	4.6663	4.6663	3.4561	3.4561	2.3138	2.3138

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	112.066	C1	C2	H8	110.484
C1	C2	H9	110.484	C2	C1	H5	110.980
C2	C1	H6	111.274	C2	C1	H7	111.274
C2	C3	O4	107.436	C2	C3	H10	109.809
C2	C3	H11	109.809	C3	C2	H8	108.409
C3	C2	H9	108.409	C3	O4	H12	107.356
O4	C3	H10	111.175	O4	C3	H11	111.175
H5	C1	H6	107.718	H5	C1	H7	107.718
H6	C1	H7	107.705	H8	C2	H9	106.814
H10	C3	H11	107.444

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at QCISD/6-31G(2df,p)

	hartrees
Energy at 0K	-193.907584
Energy at 298.15K
HF Energy	-193.138317
Nuclear repulsion energy	133.022871

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3915	3709	26.68
2	A	3183	3016	18.98
3	A	3157	2991	37.74
4	A	3130	2965	16.76
5	A	3088	2926	33.42
6	A	3084	2922	30.94
7	A	3065	2904	35.34
8	A	3030	2871	50.80
9	A	1560	1478	2.55
10	A	1542	1461	5.85
11	A	1528	1447	5.42
12	A	1512	1433	1.68
13	A	1491	1413	5.22
14	A	1443	1367	3.07
15	A	1404	1330	1.36
16	A	1349	1278	25.52
17	A	1294	1226	1.36
18	A	1278	1210	38.93
19	A	1188	1125	6.82
20	A	1153	1092	13.84
21	A	1097	1039	34.65
22	A	1011	957	31.75
23	A	940	890	2.18
24	A	889	842	1.46
25	A	785	744	0.53
26	A	482	457	7.27
27	A	331	313	8.93
28	A	262	248	100.61
29	A	235	222	2.97
30	A	146	139	7.45

Unscaled Zero Point Vibrational Energy (zpe) 24284.0 cm^-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 23006.7 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(2df,p)

A	B	C
0.47610	0.17384	0.14610

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

Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.524	-0.518	0.130
C2	-0.631	0.651	-0.289
C3	0.770	0.545	0.293
O4	1.361	-0.639	-0.220
H5	-2.519	-0.433	-0.313
H6	-1.642	-0.549	1.217
H7	-1.085	-1.465	-0.188
H8	-0.548	0.688	-1.380
H9	-1.070	1.601	0.034
H10	0.713	0.511	1.391
H11	1.359	1.430	0.016
H12	2.223	-0.736	0.184

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5295	2.5336	2.9085	1.0925	1.0943	1.0909	2.1649	2.1695	2.7666	3.4814	3.7537
C2	1.5295		1.5209	2.3742	2.1774	2.1742	2.1667	1.0945	1.0951	2.1557	2.1590	3.2084
C3	2.5336	1.5209		1.4193	3.4847	2.8043	2.7770	2.1339	2.1374	1.0996	1.0984	1.9400
O4	2.9085	2.3742	1.4193		3.8867	3.3299	2.5817	2.5974	3.3154	2.0829	2.0820	0.9572
H5	1.0925	2.1774	3.4847	3.8867		1.7676	1.7716	2.5068	2.5216	3.7737	4.3153	4.7778
H6	1.0943	2.1742	2.8043	3.3299	1.7676		1.7674	3.0771	2.5194	2.5877	3.7892	4.0045
H7	1.0909	2.1667	2.7770	2.5817	1.7716	1.7674		2.5193	3.0742	3.1031	3.7940	3.4076
H8	2.1649	1.0945	2.1339	2.5974	2.5068	3.0771	2.5193		1.7616	3.0486	2.4766	3.4854
H9	2.1695	1.0951	2.1374	3.3154	2.5216	2.5194	3.0742	1.7616		2.4917	2.4355	4.0409
H10	2.7666	2.1557	1.0996	2.0829	3.7737	2.5877	3.1031	3.0486	2.4917		1.7747	2.3004
H11	3.4814	2.1590	1.0984	2.0820	4.3153	3.7892	3.7940	2.4766	2.4355	1.7747		2.3373
H12	3.7537	3.2084	1.9400	0.9572	4.7778	4.0045	3.4076	3.4854	4.0409	2.3004	2.3373

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	112.316	C1	C2	H8	110.079
C1	C2	H9	110.409	C2	C1	H5	111.194
C2	C1	H6	110.831	C2	C1	H7	110.430
C2	C3	O4	107.658	C2	C3	H10	109.653
C2	C3	H11	109.984	C3	C2	H8	108.250
C3	C2	H9	108.489	C3	O4	H12	107.856
O4	C3	H10	110.931	O4	C3	H11	110.930
H5	C1	H6	107.860	H5	C1	H7	108.457
H6	C1	H7	107.956	H8	C2	H9	107.130
H10	C3	H11	107.689

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/6-31G(2df,p)

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(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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