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*

	hartrees
Energy at 0K	-193.682294
Energy at 298.15K	-193.691298
HF Energy	-193.108936
Nuclear repulsion energy	130.439035

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*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3777	3561	22.62
2	A'	3199	3017	25.19
3	A'	3122	2944	22.05
4	A'	3105	2928	19.76
5	A'	3047	2873	52.04
6	A'	1594	1503	3.39
7	A'	1572	1483	5.67
8	A'	1559	1470	0.95
9	A'	1507	1421	5.63
10	A'	1473	1389	1.75
11	A'	1389	1310	7.87
12	A'	1296	1222	57.54
13	A'	1133	1068	3.59
14	A'	1108	1044	61.40
15	A'	1083	1021	30.75
16	A'	922	869	5.96
17	A'	467	441	11.28
18	A'	281	265	4.96
19	A"	3194	3012	51.10
20	A"	3171	2991	3.98
21	A"	3090	2914	55.42
22	A"	1567	1477	7.44
23	A"	1359	1282	0.40
24	A"	1308	1233	0.01
25	A"	1226	1156	1.47
26	A"	932	879	2.95
27	A"	788	744	0.62
28	A"	296	279	131.69
29	A"	242	229	3.53
30	A"	131	124	6.20

Unscaled Zero Point Vibrational Energy (zpe) 24468.8 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 23074.1 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*

A	B	C
0.88530	0.12743	0.11882

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

Geometric Data calculated at MP2/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.444	1.225	0.000
C2	0.000	0.736	0.000
C3	0.091	-0.776	0.000
O4	1.475	-1.118	0.000
H5	-1.486	2.317	0.000
H6	-1.981	0.869	0.885
H7	-1.981	0.869	-0.885
H8	0.532	1.112	0.880
H9	0.532	1.112	-0.880
H10	-0.421	-1.179	0.888
H11	-0.421	-1.179	-0.888
H12	1.539	-2.087	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5244	2.5216	3.7430	1.0929	1.0944	1.0944	2.1661	2.1661	2.7588	2.7588	4.4569
C2	1.5244		1.5144	2.3693	2.1697	2.1739	2.1739	1.0948	1.0948	2.1517	2.1517	3.2151
C3	2.5216	1.5144		1.4257	3.4716	2.7900	2.7900	2.1287	2.1287	1.1010	1.1010	1.9531
O4	3.7430	2.3693	1.4257		4.5352	4.0841	4.0841	2.5760	2.5760	2.0942	2.0942	0.9710
H5	1.0929	2.1697	3.4716	4.5352		1.7673	1.7673	2.5099	2.5099	3.7605	3.7605	5.3426
H6	1.0944	2.1739	2.7900	4.0841	1.7673		1.7692	2.5253	3.0806	2.5748	3.1258	4.6811
H7	1.0944	2.1739	2.7900	4.0841	1.7673	1.7692		3.0806	2.5253	3.1258	2.5748	4.6811
H8	2.1661	1.0948	2.1287	2.5760	2.5099	2.5253	3.0806		1.7595	2.4806	3.0459	3.4670
H9	2.1661	1.0948	2.1287	2.5760	2.5099	3.0806	2.5253	1.7595		3.0459	2.4806	3.4670
H10	2.7588	2.1517	1.1010	2.0942	3.7605	2.5748	3.1258	2.4806	3.0459		1.7755	2.3350
H11	2.7588	2.1517	1.1010	2.0942	3.7605	3.1258	2.5748	3.0459	2.4806	1.7755		2.3350
H12	4.4569	3.2151	1.9531	0.9710	5.3426	4.6811	4.6811	3.4670	3.4670	2.3350	2.3350

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	112.159	C1	C2	H8	110.513
C1	C2	H9	110.513	C2	C1	H5	110.909
C2	C1	H6	111.159	C2	C1	H7	111.159
C2	C3	O4	107.350	C2	C3	H10	109.704
C2	C3	H11	109.704	C3	C2	H8	108.267
C3	C2	H9	108.267	C3	O4	H12	107.642
O4	C3	H10	111.306	O4	C3	H11	111.306
H5	C1	H6	107.798	H5	C1	H7	107.798
H6	C1	H7	107.865	H8	C2	H9	106.942
H10	C3	H11	107.473

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-193.683013
Energy at 298.15K
HF Energy	-193.109016
Nuclear repulsion energy	132.861555

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*

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	3780	3564	25.21	103.53	0.31	0.47
2	A	3221	3038	16.78	37.25	0.74	0.85
3	A	3190	3008	37.18	50.33	0.66	0.79
4	A	3160	2980	18.92	72.07	0.75	0.86
5	A	3109	2932	35.14	122.93	0.04	0.09
6	A	3109	2931	36.88	58.44	0.10	0.18
7	A	3093	2917	36.90	77.42	0.70	0.83
8	A	3050	2876	55.93	88.48	0.13	0.23
9	A	1590	1499	2.32	6.62	0.68	0.81
10	A	1574	1485	7.82	9.11	0.75	0.86
11	A	1560	1471	7.14	20.90	0.75	0.86
12	A	1546	1457	2.26	18.12	0.75	0.86
13	A	1498	1413	6.32	2.65	0.49	0.65
14	A	1471	1387	3.65	3.47	0.74	0.85
15	A	1425	1343	1.39	0.98	0.74	0.85
16	A	1364	1286	18.64	16.77	0.73	0.84
17	A	1305	1230	2.31	7.82	0.75	0.86
18	A	1284	1211	43.47	7.98	0.73	0.84
19	A	1201	1133	6.95	1.74	0.45	0.62
20	A	1155	1089	7.52	3.80	0.55	0.71
21	A	1112	1049	41.30	3.27	0.67	0.80
22	A	1019	961	44.12	4.51	0.72	0.84
23	A	958	903	2.96	0.40	0.73	0.84
24	A	903	852	1.71	9.57	0.18	0.30
25	A	798	753	0.68	0.58	0.54	0.70
26	A	493	465	8.69	0.24	0.52	0.68
27	A	341	321	14.02	0.62	0.61	0.76
28	A	276	260	118.42	4.13	0.74	0.85
29	A	242	228	4.69	0.09	0.70	0.82
30	A	150	141	8.56	0.10	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 24487.9 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 23092.1 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*

A	B	C
0.47427	0.17408	0.14600

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

Geometric Data calculated at MP2/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.521	-0.521	0.131
C2	-0.634	0.647	-0.289
C3	0.765	0.553	0.290
O4	1.361	-0.643	-0.217
H5	-2.521	-0.430	-0.303
H6	-1.628	-0.554	1.220
H7	-1.085	-1.466	-0.197
H8	-0.549	0.683	-1.381
H9	-1.077	1.598	0.031
H10	0.712	0.530	1.389
H11	1.354	1.436	0.001
H12	2.241	-0.729	0.187

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5252	2.5307	2.9058	1.0936	1.0949	1.0911	2.1624	2.1665	2.7705	3.4800	3.7677
C2	1.5252		1.5167	2.3767	2.1732	2.1697	2.1625	1.0953	1.0968	2.1546	2.1582	3.2220
C3	2.5307	1.5167		1.4297	3.4810	2.7960	2.7819	2.1294	2.1333	1.1008	1.0999	1.9579
O4	2.9058	2.3767	1.4297		3.8891	3.3180	2.5816	2.6002	3.3207	2.0923	2.0908	0.9713
H5	1.0936	2.1732	3.4810	3.8891		1.7693	1.7733	2.5078	2.5118	3.7735	4.3118	4.7959
H6	1.0949	2.1697	2.7960	3.3180	1.7693		1.7699	3.0750	2.5194	2.5849	3.7866	4.0080
H7	1.0911	2.1625	2.7819	2.5816	1.7733	1.7699		2.5111	3.0720	3.1195	3.7964	3.4281
H8	2.1624	1.0953	2.1294	2.6002	2.5078	3.0750	2.5111		1.7628	3.0474	2.4696	3.4975
H9	2.1665	1.0968	2.1333	3.3207	2.5118	2.5194	3.0720	1.7628		2.4874	2.4363	4.0553
H10	2.7705	2.1546	1.1008	2.0923	3.7735	2.5849	3.1195	3.0474	2.4874		1.7775	2.3168
H11	3.4800	2.1582	1.0999	2.0908	4.3118	3.7866	3.7964	2.4696	2.4363	1.7775		2.3477
H12	3.7677	3.2220	1.9579	0.9713	4.7959	4.0080	3.4281	3.4975	4.0553	2.3168	2.3477

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	112.599	C1	C2	H8	110.135
C1	C2	H9	110.371	C2	C1	H5	111.091
C2	C1	H6	110.739	C2	C1	H7	110.386
C2	C3	O4	107.504	C2	C3	H10	109.781
C2	C3	H11	110.120	C3	C2	H8	108.139
C3	C2	H9	108.351	C3	O4	H12	107.731
O4	C3	H10	110.881	O4	C3	H11	110.823
H5	C1	H6	107.889	H5	C1	H7	108.513
H6	C1	H7	108.121	H8	C2	H9	107.058
H10	C3	H11	107.741

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G*

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*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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