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 MP2/CEP-121G*

	hartrees
Energy at 0K	-37.400457
Energy at 298.15K	-37.409362
Nuclear repulsion energy	76.467384

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 MP2/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3791	3612	19.61
2	A'	3163	3014	36.24
3	A'	3089	2943	26.04
4	A'	3062	2918	34.15
5	A'	3030	2887	61.55
6	A'	1564	1491	3.59
7	A'	1545	1473	6.60
8	A'	1530	1458	0.69
9	A'	1481	1411	4.93
10	A'	1450	1381	2.06
11	A'	1364	1300	6.21
12	A'	1276	1216	58.40
13	A'	1102	1050	3.63
14	A'	1088	1036	60.09
15	A'	1053	1003	41.56
16	A'	900	858	4.55
17	A'	455	434	12.01
18	A'	274	261	5.25
19	A"	3163	3014	76.46
20	A"	3142	2993	0.01
21	A"	3083	2938	49.48
22	A"	1541	1468	8.55
23	A"	1336	1272	0.34
24	A"	1283	1222	0.05
25	A"	1200	1143	1.46
26	A"	910	867	2.40
27	A"	769	733	0.25
28	A"	273	260	129.65
29	A"	236	225	6.15
30	A"	119	113	9.02

Unscaled Zero Point Vibrational Energy (zpe) 24134.7 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 22995.5 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 MP2/CEP-121G*

A	B	C
0.87516	0.12557	0.11709

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

Geometric Data calculated at MP2/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.460	1.232	0.000
C2	0.000	0.746	0.000
C3	0.090	-0.778	0.000
O4	1.491	-1.131	0.000
H5	-1.508	2.325	0.000
H6	-1.994	0.872	0.887
H7	-1.994	0.872	-0.887
H8	0.528	1.121	0.884
H9	0.528	1.121	-0.884
H10	-0.410	-1.183	0.893
H11	-0.410	-1.183	-0.893
H12	1.546	-2.102	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5386	2.5380	3.7804	1.0946	1.0961	1.0961	2.1784	2.1784	2.7800	2.7800	4.4889
C2	1.5386		1.5264	2.3972	2.1836	2.1862	2.1862	1.0959	1.0959	2.1646	2.1646	3.2406
C3	2.5380	1.5264		1.4448	3.4905	2.8028	2.8028	2.1396	2.1396	1.1010	1.1010	1.9680
O4	3.7804	2.3972	1.4448		4.5760	4.1169	4.1169	2.6039	2.6039	2.1016	2.1016	0.9726
H5	1.0946	2.1836	3.4905	4.5760		1.7704	1.7704	2.5252	2.5252	3.7826	3.7826	5.3785
H6	1.0961	2.1862	2.8028	4.1169	1.7704		1.7741	2.5342	3.0919	2.5947	3.1466	4.7084
H7	1.0961	2.1862	2.8028	4.1169	1.7704	1.7741		3.0919	2.5342	3.1466	2.5947	4.7084
H8	2.1784	1.0959	2.1396	2.6039	2.5252	2.5342	3.0919		1.7686	2.4872	3.0570	3.4935
H9	2.1784	1.0959	2.1396	2.6039	2.5252	3.0919	2.5342	1.7686		3.0570	2.4872	3.4935
H10	2.7800	2.1646	1.1010	2.1016	3.7826	2.5947	3.1466	2.4872	3.0570		1.7861	2.3391
H11	2.7800	2.1646	1.1010	2.1016	3.7826	3.1466	2.5947	3.0570	2.4872	1.7861		2.3391
H12	4.4889	3.2406	1.9680	0.9726	5.3785	4.7084	4.7084	3.4935	3.4935	2.3391	2.3391

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	111.801	C1	C2	H8	110.426
C1	C2	H9	110.426	C2	C1	H5	110.915
C2	C1	H6	111.042	C2	C1	H7	111.042
C2	C3	O4	107.541	C2	C3	H10	109.889
C2	C3	H11	109.889	C3	C2	H8	108.234
C3	C2	H9	108.234	C3	O4	H12	107.388
O4	C3	H10	110.557	O4	C3	H11	110.557
H5	C1	H6	107.827	H5	C1	H7	107.827
H6	C1	H7	108.048	H8	C2	H9	107.584
H10	C3	H11	108.407

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/CEP-121G*

	hartrees
Energy at 0K	-37.401134
Energy at 298.15K
HF Energy	-36.816047
Nuclear repulsion energy	77.819950

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 MP2/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3795	3616	21.98	104.46	0.29	0.45
2	A	3185	3035	26.00	37.35	0.74	0.85
3	A	3155	3006	55.42	50.05	0.64	0.78
4	A	3133	2985	20.83	85.91	0.75	0.86
5	A	3089	2943	81.82	88.98	0.39	0.56
6	A	3072	2927	16.12	172.44	0.14	0.24
7	A	3065	2921	29.32	79.43	0.04	0.08
8	A	3030	2887	67.80	106.52	0.11	0.21
9	A	1561	1487	1.62	4.72	0.74	0.85
10	A	1546	1473	9.36	4.89	0.75	0.86
11	A	1532	1459	9.12	13.46	0.75	0.86
12	A	1516	1445	2.24	14.68	0.72	0.84
13	A	1472	1403	4.28	3.34	0.17	0.29
14	A	1448	1380	4.25	0.88	0.56	0.72
15	A	1398	1332	1.82	1.08	0.75	0.86
16	A	1339	1276	20.43	13.28	0.72	0.84
17	A	1279	1219	5.23	5.41	0.75	0.86
18	A	1259	1199	43.29	6.01	0.67	0.80
19	A	1180	1124	5.02	1.02	0.19	0.32
20	A	1123	1070	8.55	5.40	0.55	0.71
21	A	1094	1042	40.99	3.98	0.64	0.78
22	A	992	945	46.21	5.04	0.74	0.85
23	A	933	889	2.55	0.20	0.72	0.84
24	A	884	842	1.36	12.17	0.14	0.24
25	A	776	739	1.12	0.49	0.68	0.81
26	A	480	457	9.87	0.23	0.47	0.64
27	A	330	314	12.19	0.48	0.47	0.64
28	A	261	249	107.63	2.60	0.73	0.84
29	A	229	219	19.94	0.34	0.72	0.84
30	A	142	135	9.96	0.15	0.65	0.79

Unscaled Zero Point Vibrational Energy (zpe) 24148.3 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 23008.5 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 MP2/CEP-121G*

A	B	C
0.46740	0.17201	0.14395

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

Geometric Data calculated at MP2/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.531	-0.526	0.131
C2	-0.639	0.653	-0.292
C3	0.769	0.561	0.292
O4	1.370	-0.653	-0.212
H5	-2.539	-0.421	-0.284
H6	-1.616	-0.571	1.223
H7	-1.107	-1.471	-0.219
H8	-0.555	0.692	-1.385
H9	-1.082	1.602	0.039
H10	0.718	0.537	1.392
H11	1.363	1.436	-0.011
H12	2.269	-0.706	0.155

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5373	2.5484	2.9231	1.0953	1.0967	1.0927	2.1752	2.1765	2.7886	3.4988	3.8036
C2	1.5373		1.5270	2.3973	2.1826	2.1794	2.1760	1.0968	1.0982	2.1662	2.1680	3.2407
C3	2.5484	1.5270		1.4457	3.4983	2.7993	2.8123	2.1410	2.1379	1.1017	1.1002	1.9686
O4	2.9231	2.3973	1.4457		3.9163	3.3134	2.6083	2.6253	3.3402	2.1010	2.0991	0.9723
H5	1.0953	2.1826	3.4983	3.9163		1.7733	1.7766	2.5273	2.5140	3.7860	4.3300	4.8362
H6	1.0967	2.1794	2.7993	3.3134	1.7733		1.7736	3.0861	2.5320	2.5891	3.7983	4.0312
H7	1.0927	2.1760	2.8123	2.6083	1.7766	1.7736		2.5184	3.0835	3.1554	3.8204	3.4816
H8	2.1752	1.0968	2.1410	2.6253	2.5273	3.0861	2.5184		1.7701	3.0595	2.4744	3.5074
H9	2.1765	1.0982	2.1379	3.3402	2.5140	2.5320	3.0835	1.7701		2.4908	2.4506	4.0701
H10	2.7886	2.1662	1.1017	2.1010	3.7860	2.5891	3.1554	3.0595	2.4908		1.7873	2.3415
H11	3.4988	2.1680	1.1002	2.0991	4.3300	3.7983	3.8204	2.4744	2.4506	1.7873		2.3320
H12	3.8036	3.2407	1.9686	0.9723	4.8362	4.0312	3.4816	3.5074	4.0701	2.3415	2.3320

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	112.538	C1	C2	H8	110.212
C1	C2	H9	110.233	C2	C1	H5	110.891
C2	C1	H6	110.554	C2	C1	H7	110.519
C2	C3	O4	107.473	C2	C3	H10	109.936
C2	C3	H11	110.162	C3	C2	H8	108.258
C3	C2	H9	107.941	C3	O4	H12	107.388
O4	C3	H10	110.405	O4	C3	H11	110.341
H5	C1	H6	107.992	H5	C1	H7	108.581
H6	C1	H7	108.212	H8	C2	H9	107.494
H10	C3	H11	108.524

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/CEP-121G*

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: MP2/CEP-121G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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