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/cc-pVDZ

	hartrees
Energy at 0K	-193.753795
Energy at 298.15K	-193.762774
Nuclear repulsion energy	130.095450

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3856	3673	29.41
2	A'	3181	3030	24.69
3	A'	3097	2950	22.11
4	A'	3079	2933	26.79
5	A'	3017	2874	60.69
6	A'	1529	1456	3.65
7	A'	1508	1437	5.97
8	A'	1491	1421	0.39
9	A'	1474	1404	3.22
10	A'	1414	1346	0.30
11	A'	1348	1284	9.83
12	A'	1274	1214	51.44
13	A'	1122	1069	27.22
14	A'	1095	1043	44.89
15	A'	1076	1025	22.15
16	A'	905	862	4.29
17	A'	462	440	10.15
18	A'	272	259	3.92
19	A"	3175	3024	50.95
20	A"	3151	3001	5.56
21	A"	3063	2917	60.17
22	A"	1499	1428	6.79
23	A"	1323	1260	0.11
24	A"	1271	1210	0.09
25	A"	1192	1136	1.60
26	A"	903	860	2.94
27	A"	774	737	0.52
28	A"	287	273	105.63
29	A"	246	234	6.15
30	A"	133	126	5.00

Unscaled Zero Point Vibrational Energy (zpe) 24107.4 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 22962.3 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/cc-pVDZ

A	B	C
0.87776	0.12690	0.11834

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.450	1.228	0.000
C2	0.000	0.740	0.000
C3	0.099	-0.778	0.000
O4	1.479	-1.124	0.000
H5	-1.500	2.329	0.000
H6	-1.992	0.868	0.892
H7	-1.992	0.868	-0.892
H8	0.537	1.121	0.886
H9	0.537	1.121	-0.886
H10	-0.422	-1.181	0.894
H11	-0.422	-1.181	-0.894
H12	1.524	-2.089	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5297	2.5347	3.7563	1.1020	1.1039	1.1039	2.1778	2.1778	2.7678	2.7678	4.4549
C2	1.5297		1.5211	2.3792	2.1856	2.1857	2.1857	1.1042	1.1042	2.1603	2.1603	3.2131
C3	2.5347	1.5211		1.4224	3.4947	2.8062	2.8062	2.1409	2.1409	1.1104	1.1104	1.9360
O4	3.7563	2.3792	1.4224		4.5606	4.0995	4.0995	2.5910	2.5910	2.1013	2.1013	0.9661
H5	1.1020	2.1856	3.4947	4.5606		1.7810	1.7810	2.5288	2.5288	3.7795	3.7795	5.3540
H6	1.1039	2.1857	2.8062	4.0995	1.7810		1.7830	2.5409	3.1012	2.5811	3.1383	4.6792
H7	1.1039	2.1857	2.8062	4.0995	1.7810	1.7830		3.1012	2.5409	3.1383	2.5811	4.6792
H8	2.1778	1.1042	2.1409	2.5910	2.5288	2.5409	3.1012		1.7729	2.4938	3.0640	3.4734
H9	2.1778	1.1042	2.1409	2.5910	2.5288	3.1012	2.5409	1.7729		3.0640	2.4938	3.4734
H10	2.7678	2.1603	1.1104	2.1013	3.7795	2.5811	3.1383	2.4938	3.0640		1.7875	2.3257
H11	2.7678	2.1603	1.1104	2.1013	3.7795	3.1383	2.5811	3.0640	2.4938	1.7875		2.3257
H12	4.4549	3.2131	1.9360	0.9661	5.3540	4.6792	4.6792	3.4734	3.4734	2.3257	2.3257

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	112.368	C1	C2	H8	110.511
C1	C2	H9	110.511	C2	C1	H5	111.255
C2	C1	H6	111.156	C2	C1	H7	111.156
C2	C3	O4	107.816	C2	C3	H10	109.372
C2	C3	H11	109.372	C3	C2	H8	108.227
C3	C2	H9	108.227	C3	O4	H12	106.740
O4	C3	H10	111.529	O4	C3	H11	111.529
H5	C1	H6	107.686	H5	C1	H7	107.686
H6	C1	H7	107.729	H8	C2	H9	106.798
H10	C3	H11	107.201

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-193.754750
Energy at 298.15K
HF Energy	-193.128817
Nuclear repulsion energy	132.604457

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/cc-pVDZ

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	3858	3675	33.22	100.01	0.30	0.46
2	A	3203	3051	16.68	43.55	0.75	0.86
3	A	3176	3025	36.59	56.29	0.65	0.79
4	A	3145	2996	19.13	89.06	0.74	0.85
5	A	3091	2944	41.24	142.45	0.04	0.08
6	A	3084	2938	37.86	85.91	0.05	0.10
7	A	3068	2923	43.13	91.60	0.74	0.85
8	A	3021	2878	64.54	108.93	0.11	0.20
9	A	1525	1452	2.76	5.87	0.69	0.82
10	A	1510	1438	7.19	7.36	0.75	0.85
11	A	1492	1421	7.03	16.92	0.75	0.86
12	A	1475	1405	3.69	13.86	0.71	0.83
13	A	1468	1398	1.98	1.56	0.26	0.41
14	A	1413	1346	3.50	1.73	0.72	0.84
15	A	1375	1310	1.14	1.23	0.75	0.86
16	A	1331	1268	23.02	11.23	0.74	0.85
17	A	1276	1216	1.56	7.50	0.74	0.85
18	A	1259	1200	37.13	3.37	0.60	0.75
19	A	1172	1116	6.93	0.83	0.19	0.32
20	A	1145	1091	20.38	3.90	0.56	0.72
21	A	1099	1047	25.70	3.29	0.71	0.83
22	A	1003	956	39.13	3.70	0.74	0.85
23	A	931	887	2.31	0.37	0.39	0.56
24	A	896	853	1.83	9.91	0.15	0.26
25	A	779	742	0.60	0.39	0.54	0.70
26	A	482	459	7.59	0.23	0.46	0.63
27	A	335	319	10.97	0.43	0.59	0.75
28	A	270	257	96.87	3.83	0.74	0.85
29	A	244	232	4.51	0.10	0.72	0.84
30	A	150	143	6.97	0.13	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 24137.9 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 22991.3 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/cc-pVDZ

A	B	C
0.47130	0.17391	0.14582

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.522	-0.520	0.130
C2	-0.633	0.652	-0.288
C3	0.772	0.548	0.290
O4	1.358	-0.645	-0.220
H5	-2.525	-0.445	-0.321
H6	-1.645	-0.546	1.227
H7	-1.068	-1.472	-0.183
H8	-0.549	0.691	-1.389
H9	-1.076	1.611	0.038
H10	0.713	0.527	1.399
H11	1.364	1.441	0.004
H12	2.226	-0.729	0.195

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5298	2.5356	2.9040	1.1022	1.1042	1.1006	2.1725	2.1789	2.7751	3.4916	3.7545
C2	1.5298		1.5224	2.3771	2.1875	2.1808	2.1710	1.1048	1.1051	2.1614	2.1665	3.2115
C3	2.5356	1.5224		1.4237	3.4969	2.8136	2.7726	2.1409	2.1469	1.1105	1.1090	1.9374
O4	2.9040	2.3771	1.4237		3.8893	3.3348	2.5626	2.6050	3.3287	2.0997	2.0985	0.9661
H5	1.1022	2.1875	3.4969	3.8893		1.7838	1.7887	2.5166	2.5401	3.7930	4.3342	4.7874
H6	1.1042	2.1808	2.8136	3.3348	1.7838		1.7831	3.0941	2.5279	2.5962	3.8075	4.0101
H7	1.1006	2.1710	2.7726	2.5626	1.7887	1.7831		2.5298	3.0908	3.1091	3.7991	3.3972
H8	2.1725	1.1048	2.1409	2.6050	2.5166	3.0941	2.5298		1.7774	3.0643	2.4826	3.4965
H9	2.1789	1.1051	2.1469	3.3287	2.5401	2.5279	3.0908	1.7774		2.4960	2.4461	4.0501
H10	2.7751	2.1614	1.1105	2.0997	3.7930	2.5962	3.1091	3.0643	2.4960		1.7900	2.3048
H11	3.4916	2.1665	1.1090	2.0985	4.3342	3.8075	3.7991	2.4826	2.4461	1.7900		2.3430
H12	3.7545	3.2115	1.9374	0.9661	4.7874	4.0101	3.3972	3.4965	4.0501	2.3048	2.3430

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	112.346	C1	C2	H8	110.050
C1	C2	H9	110.537	C2	C1	H5	111.391
C2	C1	H6	110.741	C2	C1	H7	110.177
C2	C3	O4	107.532	C2	C3	H10	109.354
C2	C3	H11	109.842	C3	C2	H8	108.098
C3	C2	H9	108.544	C3	O4	H12	106.760
O4	C3	H10	111.302	O4	C3	H11	111.298
H5	C1	H6	107.892	H5	C1	H7	108.582
H6	C1	H7	107.949	H8	C2	H9	107.091
H10	C3	H11	107.507

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/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: MP2/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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