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 CCD/cc-pVDZ

	hartrees
Energy at 0K	-193.801436
Energy at 298.15K	-193.810414
Nuclear repulsion energy	129.939741

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 CCD/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3888	3719	24.71
2	A'	3154	3017	30.49
3	A'	3079	2946	22.00
4	A'	3062	2929	30.83
5	A'	3006	2876	58.55
6	A'	1535	1469	4.06
7	A'	1515	1449	6.11
8	A'	1496	1431	0.75
9	A'	1489	1425	1.61
10	A'	1427	1365	0.05
11	A'	1364	1305	13.10
12	A'	1286	1231	59.58
13	A'	1136	1087	38.08
14	A'	1102	1054	41.11
15	A'	1076	1029	6.45
16	A'	904	865	3.60
17	A'	463	443	9.69
18	A'	274	262	3.88
19	A"	3146	3010	64.05
20	A"	3123	2988	4.34
21	A"	3043	2911	60.00
22	A"	1501	1436	5.83
23	A"	1326	1268	0.06
24	A"	1276	1221	0.19
25	A"	1199	1147	2.11
26	A"	904	865	2.86
27	A"	772	738	0.23
28	A"	288	275	107.21
29	A"	240	230	5.00
30	A"	130	125	4.73

Unscaled Zero Point Vibrational Energy (zpe) 24102.2 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 23058.6 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 CCD/cc-pVDZ

A	B	C
0.87613	0.12647	0.11795

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

Geometric Data calculated at CCD/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.452	1.231	0.000
C2	0.000	0.741	0.000
C3	0.102	-0.781	0.000
O4	1.479	-1.126	0.000
H5	-1.501	2.334	0.000
H6	-1.996	0.871	0.893
H7	-1.996	0.871	-0.893
H8	0.537	1.125	0.887
H9	0.537	1.125	-0.887
H10	-0.418	-1.187	0.895
H11	-0.418	-1.187	-0.895
H12	1.530	-2.089	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5331	2.5424	3.7617	1.1038	1.1060	1.1060	2.1811	2.1811	2.7782	2.7782	4.4630
C2	1.5331		1.5250	2.3818	2.1886	2.1908	2.1908	1.1060	1.1060	2.1660	2.1660	3.2168
C3	2.5424	1.5250		1.4196	3.5028	2.8157	2.8157	2.1464	2.1464	1.1117	1.1117	1.9368
O4	3.7617	2.3818	1.4196		4.5662	4.1064	4.1064	2.5963	2.5963	2.0981	2.0981	0.9636
H5	1.1038	2.1886	3.5028	4.5662		1.7843	1.7843	2.5303	2.5303	3.7907	3.7907	5.3615
H6	1.1060	2.1908	2.8157	4.1064	1.7843		1.7863	2.5460	3.1068	2.5934	3.1501	4.6898
H7	1.1060	2.1908	2.8157	4.1064	1.7843	1.7863		3.1068	2.5460	3.1501	2.5934	4.6898
H8	2.1811	1.1060	2.1464	2.5963	2.5303	2.5460	3.1068		1.7749	2.5009	3.0710	3.4782
H9	2.1811	1.1060	2.1464	2.5963	2.5303	3.1068	2.5460	1.7749		3.0710	2.5009	3.4782
H10	2.7782	2.1660	1.1117	2.0981	3.7907	2.5934	3.1501	2.5009	3.0710		1.7898	2.3260
H11	2.7782	2.1660	1.1117	2.0981	3.7907	3.1501	2.5934	3.0710	2.5009	1.7898		2.3260
H12	4.4630	3.2168	1.9368	0.9636	5.3615	4.6898	4.6898	3.4782	3.4782	2.3260	2.3260

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	112.482	C1	C2	H8	110.433
C1	C2	H9	110.433	C2	C1	H5	111.151
C2	C1	H6	111.201	C2	C1	H7	111.201
C2	C3	O4	107.916	C2	C3	H10	109.466
C2	C3	H11	109.466	C3	C2	H8	108.284
C3	C2	H9	108.284	C3	O4	H12	107.161
O4	C3	H10	111.382	O4	C3	H11	111.382
H5	C1	H6	107.697	H5	C1	H7	107.697
H6	C1	H7	107.723	H8	C2	H9	106.721
H10	C3	H11	107.213

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-193.802174
Energy at 298.15K
HF Energy	-193.128883
Nuclear repulsion energy	132.309478

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 CCD/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3890	3721	27.98
2	A	3174	3037	22.24
3	A	3147	3011	44.90
4	A	3119	2984	21.89
5	A	3074	2941	36.94
6	A	3066	2934	46.68
7	A	3049	2917	44.35
8	A	3011	2880	61.92
9	A	1531	1465	3.05
10	A	1513	1447	7.59
11	A	1496	1431	5.76
12	A	1486	1421	3.76
13	A	1480	1416	0.71
14	A	1427	1365	3.11
15	A	1387	1327	1.58
16	A	1338	1280	32.50
17	A	1283	1228	5.17
18	A	1271	1216	35.09
19	A	1178	1127	9.13
20	A	1156	1106	17.36
21	A	1101	1053	25.88
22	A	1010	967	30.35
23	A	933	892	2.25
24	A	890	852	1.61
25	A	781	747	0.55
26	A	482	461	7.59
27	A	334	319	12.89
28	A	271	259	96.94
29	A	240	229	3.91
30	A	146	140	6.31

Unscaled Zero Point Vibrational Energy (zpe) 24131.3 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 23086.4 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 CCD/cc-pVDZ

A	B	C
0.47262	0.17199	0.14459

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

Geometric Data calculated at CCD/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.533	-0.519	0.129
C2	-0.634	0.652	-0.287
C3	0.776	0.545	0.290
O4	1.367	-0.643	-0.220
H5	-2.538	-0.431	-0.321
H6	-1.655	-0.550	1.228
H7	-1.089	-1.476	-0.191
H8	-0.553	0.693	-1.389
H9	-1.076	1.612	0.042
H10	0.721	0.521	1.400
H11	1.367	1.440	0.004
H12	2.235	-0.729	0.190

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5338	2.5471	2.9235	1.1043	1.1063	1.1027	2.1761	2.1815	2.7885	3.5019	3.7742
C2	1.5338		1.5269	2.3845	2.1906	2.1868	2.1783	1.1065	1.1068	2.1675	2.1701	3.2193
C3	2.5471	1.5269		1.4214	3.5077	2.8259	2.7910	2.1468	2.1515	1.1119	1.1103	1.9393
O4	2.9235	2.3845	1.4214		3.9116	3.3520	2.5930	2.6154	3.3349	2.0967	2.0953	0.9636
H5	1.1043	2.1906	3.5077	3.9116		1.7870	1.7913	2.5187	2.5386	3.8059	4.3421	4.8090
H6	1.1063	2.1868	2.8259	3.3520	1.7870		1.7865	3.1002	2.5334	2.6112	3.8195	4.0298
H7	1.1027	2.1783	2.7910	2.5930	1.7913	1.7865		2.5356	3.0971	3.1290	3.8173	3.4275
H8	2.1761	1.1065	2.1468	2.6154	2.5187	3.1002	2.5356		1.7795	3.0717	2.4877	3.5056
H9	2.1815	1.1068	2.1515	3.3349	2.5386	2.5334	3.0971	1.7795		2.5028	2.4490	4.0574
H10	2.7885	2.1675	1.1119	2.0967	3.8059	2.6112	3.1290	3.0717	2.5028		1.7919	2.3061
H11	3.5019	2.1701	1.1103	2.0953	4.3421	3.8195	3.8173	2.4877	2.4490	1.7919		2.3434
H12	3.7742	3.2193	1.9393	0.9636	4.8090	4.0298	3.4275	3.5056	4.0574	2.3061	2.3434

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	112.647	C1	C2	H8	109.953
C1	C2	H9	110.360	C2	C1	H5	111.227
C2	C1	H6	110.805	C2	C1	H7	110.352
C2	C3	O4	107.900	C2	C3	H10	109.453
C2	C3	H11	109.743	C3	C2	H8	108.158
C3	C2	H9	108.505	C3	O4	H12	107.241
O4	C3	H10	111.134	O4	C3	H11	111.119
H5	C1	H6	107.877	H5	C1	H7	108.519
H6	C1	H7	107.951	H8	C2	H9	107.031
H10	C3	H11	107.486

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCD/cc-pVDZ

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: CCD/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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