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 MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-193.859513
Energy at 298.15K	-193.868452
HF Energy	-193.138200
Nuclear repulsion energy	130.816189

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 MP2/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3894	3678	31.65
2	A'	3204	3026	18.05
3	A'	3123	2949	19.51
4	A'	3107	2935	15.49
5	A'	3047	2878	45.52
6	A'	1560	1473	3.36
7	A'	1538	1453	4.40
8	A'	1522	1438	0.52
9	A'	1481	1399	4.17
10	A'	1433	1353	1.29
11	A'	1359	1283	9.05
12	A'	1279	1208	46.63
13	A'	1126	1063	19.41
14	A'	1094	1033	58.10
15	A'	1074	1014	16.95
16	A'	907	857	5.14
17	A'	461	436	9.92
18	A'	270	255	4.04
19	A"	3200	3022	35.52
20	A"	3175	2999	4.05
21	A"	3093	2921	42.76
22	A"	1533	1448	6.49
23	A"	1337	1262	0.17
24	A"	1284	1213	0.15
25	A"	1204	1137	1.14
26	A"	909	859	2.47
27	A"	772	729	0.91
28	A"	274	259	106.99
29	A"	235	222	4.32
30	A"	129	122	5.55

Unscaled Zero Point Vibrational Energy (zpe) 24311.0 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 22961.8 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 MP2/6-31G(2df,p)

A	B	C
0.88749	0.12817	0.11945

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.448	1.211	0.000
C2	0.000	0.736	0.000
C3	0.097	-0.775	0.000
O4	1.475	-1.106	0.000
H5	-1.501	2.300	0.000
H6	-1.982	0.852	0.882
H7	-1.982	0.852	-0.882
H8	0.529	1.115	0.878
H9	0.529	1.115	-0.878
H10	-0.412	-1.178	0.886
H11	-0.412	-1.178	-0.886
H12	1.533	-2.064	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5237	2.5161	3.7298	1.0901	1.0918	1.0918	2.1646	2.1646	2.7506	2.7506	4.4285
C2	1.5237		1.5138	2.3597	2.1678	2.1721	2.1721	1.0925	1.0925	2.1489	2.1489	3.1920
C3	2.5161	1.5138		1.4172	3.4654	2.7830	2.7830	2.1279	2.1279	1.0983	1.0983	1.9298
O4	3.7298	2.3597	1.4172		4.5230	4.0694	4.0694	2.5688	2.5688	2.0860	2.0860	0.9595
H5	1.0901	2.1678	3.4654	4.5230		1.7624	1.7624	2.5087	2.5087	3.7507	3.7507	5.3150
H6	1.0918	2.1721	2.7830	4.0694	1.7624		1.7636	2.5240	3.0768	2.5660	3.1158	4.6512
H7	1.0918	2.1721	2.7830	4.0694	1.7624	1.7636		3.0768	2.5240	3.1158	2.5660	4.6512
H8	2.1646	1.0925	2.1279	2.5688	2.5087	2.5240	3.0768		1.7555	2.4787	3.0419	3.4473
H9	2.1646	1.0925	2.1279	2.5688	2.5087	3.0768	2.5240	1.7555		3.0419	2.4787	3.4473
H10	2.7506	2.1489	1.0983	2.0860	3.7507	2.5660	3.1158	2.4787	3.0419		1.7711	2.3138
H11	2.7506	2.1489	1.0983	2.0860	3.7507	3.1158	2.5660	3.0419	2.4787	1.7711		2.3138
H12	4.4285	3.1920	1.9298	0.9595	5.3150	4.6512	4.6512	3.4473	3.4473	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	111.857	C1	C2	H8	110.574
C1	C2	H9	110.574	C2	C1	H5	110.978
C2	C1	H6	111.227	C2	C1	H7	111.227
C2	C3	O4	107.188	C2	C3	H10	109.678
C2	C3	H11	109.678	C3	C2	H8	108.376
C3	C2	H9	108.376	C3	O4	H12	106.992
O4	C3	H10	111.413	O4	C3	H11	111.413
H5	C1	H6	107.750	H5	C1	H7	107.750
H6	C1	H7	107.746	H8	C2	H9	106.917
H10	C3	H11	107.470

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-193.860480
Energy at 298.15K
HF Energy	-193.138160
Nuclear repulsion energy	133.338615

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 MP2/6-31G(2df,p)

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	3893	3677	34.11	88.84	0.29	0.45
2	A	3221	3043	12.18	32.30	0.75	0.86
3	A	3196	3019	26.65	46.14	0.66	0.80
4	A	3167	2991	12.82	70.34	0.74	0.85
5	A	3114	2941	42.41	66.38	0.10	0.19
6	A	3109	2937	13.68	108.66	0.01	0.03
7	A	3095	2923	30.57	73.44	0.70	0.83
8	A	3049	2880	50.07	88.41	0.11	0.20
9	A	1555	1469	2.59	4.87	0.67	0.80
10	A	1541	1455	6.00	7.65	0.75	0.86
11	A	1526	1441	6.16	16.97	0.75	0.86
12	A	1505	1422	2.36	13.21	0.75	0.86
13	A	1477	1395	5.41	1.36	0.43	0.60
14	A	1429	1350	3.59	2.03	0.75	0.85
15	A	1392	1314	1.04	1.14	0.75	0.86
16	A	1342	1268	20.08	11.89	0.73	0.84
17	A	1289	1217	0.75	6.90	0.74	0.85
18	A	1265	1195	36.64	4.40	0.69	0.81
19	A	1182	1116	6.11	1.35	0.26	0.41
20	A	1148	1084	16.01	3.30	0.48	0.65
21	A	1096	1035	32.18	2.92	0.68	0.81
22	A	1007	951	38.38	3.71	0.72	0.84
23	A	938	886	2.38	0.28	0.64	0.78
24	A	895	845	1.79	9.84	0.14	0.25
25	A	783	740	0.61	0.37	0.47	0.64
26	A	481	455	7.24	0.19	0.51	0.67
27	A	333	314	9.71	0.35	0.53	0.70
28	A	267	252	98.60	2.93	0.74	0.85
29	A	239	225	3.59	0.07	0.74	0.85
30	A	149	141	7.75	0.08	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 24340.1 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 22989.2 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 MP2/6-31G(2df,p)

A	B	C
0.47496	0.17587	0.14738

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.513	-0.520	0.130
C2	-0.631	0.652	-0.289
C3	0.767	0.548	0.292
O4	1.350	-0.641	-0.220
H5	-2.507	-0.446	-0.312
H6	-1.630	-0.547	1.216
H7	-1.064	-1.461	-0.183
H8	-0.545	0.688	-1.378
H9	-1.072	1.600	0.032
H10	0.708	0.517	1.389
H11	1.358	1.429	0.014
H12	2.215	-0.736	0.184

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5255	2.5224	2.8874	1.0907	1.0923	1.0892	2.1613	2.1668	2.7555	3.4719	3.7348
C2	1.5255		1.5171	2.3665	2.1744	2.1684	2.1598	1.0930	1.0935	2.1509	2.1565	3.2015
C3	2.5224	1.5171		1.4197	3.4744	2.7922	2.7592	2.1287	2.1343	1.0985	1.0974	1.9384
O4	2.8874	2.3665	1.4197		3.8637	3.3100	2.5505	2.5883	3.3091	2.0840	2.0828	0.9595
H5	1.0907	2.1744	3.4744	3.8637		1.7648	1.7692	2.5046	2.5224	3.7630	4.3084	4.7573
H6	1.0923	2.1684	2.7922	3.3100	1.7648		1.7646	3.0713	2.5141	2.5749	3.7788	3.9858
H7	1.0892	2.1598	2.7592	2.5505	1.7692	1.7646		2.5134	3.0683	3.0866	3.7761	3.3786
H8	2.1613	1.0930	2.1287	2.5883	2.5046	3.0713	2.5134		1.7599	3.0425	2.4715	3.4769
H9	2.1668	1.0935	2.1343	3.3091	2.5224	2.5141	3.0683	1.7599		2.4862	2.4361	4.0352
H10	2.7555	2.1509	1.0985	2.0840	3.7630	2.5749	3.0866	3.0425	2.4862		1.7733	2.3006
H11	3.4719	2.1565	1.0974	2.0828	4.3084	3.7788	3.7761	2.4715	2.4361	1.7733		2.3347
H12	3.7348	3.2015	1.9384	0.9595	4.7573	3.9858	3.3786	3.4769	4.0352	2.3006	2.3347

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	111.994	C1	C2	H8	110.158
C1	C2	H9	110.565	C2	C1	H5	111.338
C2	C1	H6	110.764	C2	C1	H7	110.270
C2	C3	O4	107.331	C2	C3	H10	109.596
C2	C3	H11	110.108	C3	C2	H8	108.183
C3	C2	H9	108.591	C3	O4	H12	107.539
O4	C3	H10	111.061	O4	C3	H11	111.036
H5	C1	H6	107.879	H5	C1	H7	108.503
H6	C1	H7	107.977	H8	C2	H9	107.196
H10	C3	H11	107.716

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G(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: MP2/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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