CCCBDB calculation results Page

using model chemistry: MP2/6-311G*

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

¹A^'

yes

¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-193.764428
Energy at 298.15K	-193.773388
HF Energy	-193.151338
Nuclear repulsion energy	130.593951

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 MP2/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3857	3665	17.40
2	A'	3170	3013	29.05
3	A'	3097	2944	25.57
4	A'	3077	2924	25.35
5	A'	3027	2876	59.19
6	A'	1569	1491	3.77
7	A'	1547	1470	7.79
8	A'	1532	1456	0.91
9	A'	1498	1424	2.14
10	A'	1451	1379	3.84
11	A'	1373	1305	12.13
12	A'	1290	1226	60.30
13	A'	1123	1067	9.51
14	A'	1104	1049	67.57
15	A'	1075	1022	19.15
16	A'	911	866	6.93
17	A'	467	444	12.09
18	A'	279	265	5.16
19	A"	3167	3010	62.23
20	A"	3145	2989	1.00
21	A"	3071	2918	53.10
22	A"	1543	1467	10.16
23	A"	1352	1285	0.17
24	A"	1299	1234	0.06
25	A"	1213	1153	1.65
26	A"	920	875	3.29
27	A"	778	740	0.79
28	A"	271	257	135.14
29	A"	238	226	6.94
30	A"	127	121	9.06

Unscaled Zero Point Vibrational Energy (zpe) 24285.7 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 23078.7 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 MP2/6-311G*

A	B	C
0.88887	0.12748	0.11892

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

Geometric Data calculated at MP2/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.446	1.222	0.000
C2	0.000	0.736	0.000
C3	0.095	-0.775	0.000
O4	1.474	-1.118	0.000
H5	-1.493	2.313	0.000
H6	-1.984	0.867	0.884
H7	-1.984	0.867	-0.884
H8	0.532	1.112	0.880
H9	0.532	1.112	-0.880
H10	-0.413	-1.177	0.889
H11	-0.413	-1.177	-0.889
H12	1.541	-2.076	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5259	2.5227	3.7423	1.0921	1.0937	1.0937	2.1677	2.1677	2.7592	2.7592	4.4499
C2	1.5259		1.5139	2.3685	2.1715	2.1759	2.1759	1.0943	1.0943	2.1495	2.1495	3.2066
C3	2.5227	1.5139		1.4209	3.4723	2.7927	2.7927	2.1266	2.1266	1.1002	1.1002	1.9450
O4	3.7423	2.3685	1.4209		4.5358	4.0839	4.0839	2.5754	2.5754	2.0868	2.0868	0.9605
H5	1.0921	2.1715	3.4723	4.5358		1.7648	1.7648	2.5131	2.5131	3.7599	3.7599	5.3355
H6	1.0937	2.1759	2.7927	4.0839	1.7648		1.7676	2.5275	3.0819	2.5777	3.1285	4.6761
H7	1.0937	2.1759	2.7927	4.0839	1.7648	1.7676		3.0819	2.5275	3.1285	2.5777	4.6761
H8	2.1677	1.0943	2.1266	2.5754	2.5131	2.5275	3.0819		1.7596	2.4757	3.0427	3.4574
H9	2.1677	1.0943	2.1266	2.5754	2.5131	3.0819	2.5275	1.7596		3.0427	2.4757	3.4574
H10	2.7592	2.1495	1.1002	2.0868	3.7599	2.5777	3.1285	2.4757	3.0427		1.7782	2.3273
H11	2.7592	2.1495	1.1002	2.0868	3.7599	3.1285	2.5777	3.0427	2.4757	1.7782		2.3273
H12	4.4499	3.2066	1.9450	0.9605	5.3355	4.6761	4.6761	3.4574	3.4574	2.3273	2.3273

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	112.176	C1	C2	H8	110.560
C1	C2	H9	110.560	C2	C1	H5	110.998
C2	C1	H6	111.250	C2	C1	H7	111.250
C2	C3	O4	107.579	C2	C3	H10	109.615
C2	C3	H11	109.615	C3	C2	H8	108.170
C3	C2	H9	108.170	C3	O4	H12	107.961
O4	C3	H10	111.100	O4	C3	H11	111.100
H5	C1	H6	107.681	H5	C1	H7	107.681
H6	C1	H7	107.812	H8	C2	H9	107.022
H10	C3	H11	107.826

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-193.765241
Energy at 298.15K
HF Energy	-193.151441
Nuclear repulsion energy	133.070740

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 MP2/6-311G*

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	3856	3665	19.60	99.43	0.31	0.48
2	A	3193	3034	19.71	39.39	0.74	0.85
3	A	3161	3004	44.63	52.83	0.64	0.78
4	A	3136	2980	18.76	87.04	0.75	0.86
5	A	3088	2934	59.81	108.73	0.08	0.15
6	A	3080	2927	30.70	112.34	0.04	0.08
7	A	3071	2919	27.50	91.44	0.68	0.81
8	A	3028	2877	65.10	105.57	0.12	0.21
9	A	1567	1490	2.66	4.97	0.72	0.83
10	A	1549	1472	10.04	6.44	0.75	0.86
11	A	1535	1459	9.89	14.02	0.75	0.86
12	A	1519	1443	3.27	13.27	0.72	0.84
13	A	1491	1417	2.57	2.62	0.17	0.29
14	A	1448	1376	6.40	1.22	0.61	0.76
15	A	1407	1337	0.97	1.25	0.73	0.84
16	A	1356	1289	24.00	12.56	0.73	0.85
17	A	1301	1236	0.53	6.42	0.75	0.86
18	A	1275	1212	46.23	4.31	0.61	0.76
19	A	1189	1130	6.69	0.74	0.20	0.33
20	A	1148	1091	11.60	4.42	0.58	0.73
21	A	1105	1050	40.81	2.97	0.67	0.81
22	A	1012	962	40.39	4.11	0.74	0.85
23	A	945	898	2.77	0.17	0.68	0.81
24	A	896	851	2.43	9.42	0.16	0.27
25	A	788	748	0.75	0.45	0.67	0.80
26	A	492	467	9.76	0.23	0.46	0.63
27	A	335	319	9.32	0.37	0.48	0.65
28	A	266	253	118.59	3.40	0.73	0.84
29	A	238	227	18.61	0.37	0.74	0.85
30	A	149	142	8.85	0.14	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 24311.3 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 23103.0 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 MP2/6-311G*

A	B	C
0.47475	0.17482	0.14632

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

Geometric Data calculated at MP2/6-311G* An error occurred on the server when processing the URL. Please contact the system administrator.

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	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: MP2/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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