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=FULL/cc-pVTZ

	hartrees
Energy at 0K	-194.027839
Energy at 298.15K	-194.036820
HF Energy	-193.190566
Nuclear repulsion energy	131.389992

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=FULL/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3886	3689	36.00
2	A'	3172	3011	23.35
3	A'	3109	2951	24.85
4	A'	3091	2934	20.13
5	A'	3046	2892	50.39
6	A'	1554	1475	4.15
7	A'	1534	1456	4.79
8	A'	1518	1441	0.82
9	A'	1477	1402	3.17
10	A'	1426	1354	1.71
11	A'	1361	1293	6.49
12	A'	1275	1211	41.74
13	A'	1121	1065	17.77
14	A'	1096	1040	58.70
15	A'	1074	1019	30.93
16	A'	911	865	4.55
17	A'	465	442	10.30
18	A'	272	258	3.83
19	A"	3163	3003	48.01
20	A"	3140	2981	2.29
21	A"	3075	2919	36.56
22	A"	1529	1452	7.48
23	A"	1344	1276	0.11
24	A"	1288	1223	0.05
25	A"	1203	1142	1.10
26	A"	916	870	1.94
27	A"	780	741	0.77
28	A"	273	259	101.56
29	A"	243	231	7.50
30	A"	132	125	6.32

Unscaled Zero Point Vibrational Energy (zpe) 24236.7 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 23010.4 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=FULL/cc-pVTZ

A	B	C
0.89864	0.12918	0.12045

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.438	1.208	0.000
C2	0.000	0.734	0.000
C3	0.094	-0.766	0.000
O4	1.468	-1.110	0.000
H5	-1.490	2.291	0.000
H6	-1.967	0.848	0.878
H7	-1.967	0.848	-0.878
H8	0.524	1.110	0.874
H9	0.524	1.110	-0.874
H10	-0.414	-1.161	0.881
H11	-0.414	-1.161	-0.881
H12	1.526	-2.067	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5135	2.4978	3.7163	1.0842	1.0861	1.0861	2.1496	2.1496	2.7269	2.7269	4.4165
C2	1.5135		1.5031	2.3568	2.1545	2.1570	2.1570	1.0860	1.0860	2.1309	2.1309	3.1900
C3	2.4978	1.5031		1.4166	3.4422	2.7608	2.7608	2.1140	2.1140	1.0910	1.0910	1.9351
O4	3.7163	2.3568	1.4166		4.5066	4.0500	4.0500	2.5657	2.5657	2.0784	2.0784	0.9593
H5	1.0842	2.1545	3.4422	4.5066		1.7544	1.7544	2.4924	2.4924	3.7215	3.7215	5.2994
H6	1.0861	2.1570	2.7608	4.0500	1.7544		1.7553	2.5049	3.0564	2.5399	3.0894	4.6336
H7	1.0861	2.1570	2.7608	4.0500	1.7544	1.7553		3.0564	2.5049	3.0894	2.5399	4.6336
H8	2.1496	1.0860	2.1140	2.5657	2.4924	2.5049	3.0564		1.7475	2.4577	3.0199	3.4444
H9	2.1496	1.0860	2.1140	2.5657	2.4924	3.0564	2.5049	1.7475		3.0199	2.4577	3.4444
H10	2.7269	2.1309	1.0910	2.0784	3.7215	2.5399	3.0894	2.4577	3.0199		1.7623	2.3149
H11	2.7269	2.1309	1.0910	2.0784	3.7215	3.0894	2.5399	3.0199	2.4577	1.7623		2.3149
H12	4.4165	3.1900	1.9351	0.9593	5.2994	4.6336	4.6336	3.4444	3.4444	2.3149	2.3149

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	111.788	C1	C2	H8	110.489
C1	C2	H9	110.489	C2	C1	H5	110.985
C2	C1	H6	111.076	C2	C1	H7	111.076
C2	C3	O4	107.612	C2	C3	H10	109.438
C2	C3	H11	109.438	C3	C2	H8	108.397
C3	C2	H9	108.397	C3	O4	H12	107.507
O4	C3	H10	111.299	O4	C3	H11	111.299
H5	C1	H6	107.872	H5	C1	H7	107.872
H6	C1	H7	107.812	H8	C2	H9	107.131
H10	C3	H11	107.737

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-194.028348
Energy at 298.15K
HF Energy	-193.190340
Nuclear repulsion energy	133.766779

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=FULL/cc-pVTZ

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	3886	3689	38.72	94.91	0.26	0.41
2	A	3187	3025	15.50	34.68	0.75	0.86
3	A	3164	3004	34.34	51.39	0.55	0.71
4	A	3134	2976	16.44	76.21	0.70	0.83
5	A	3102	2945	52.77	99.76	0.08	0.15
6	A	3095	2938	16.54	150.57	0.01	0.03
7	A	3083	2927	25.47	82.94	0.71	0.83
8	A	3051	2897	52.76	117.55	0.10	0.18
9	A	1551	1472	2.45	4.13	0.70	0.83
10	A	1537	1459	7.05	3.87	0.75	0.86
11	A	1523	1446	7.25	9.32	0.75	0.86
12	A	1501	1425	3.02	8.97	0.74	0.85
13	A	1471	1396	3.37	1.72	0.08	0.15
14	A	1425	1353	4.06	0.37	0.58	0.73
15	A	1394	1323	0.55	0.95	0.75	0.86
16	A	1345	1276	14.41	7.16	0.72	0.84
17	A	1295	1229	0.96	4.21	0.74	0.85
18	A	1260	1197	34.77	2.00	0.46	0.63
19	A	1182	1122	5.84	0.96	0.07	0.12
20	A	1144	1086	18.13	3.50	0.54	0.70
21	A	1097	1042	32.99	2.77	0.68	0.81
22	A	1006	955	45.40	3.05	0.74	0.85
23	A	942	894	1.97	0.22	0.50	0.66
24	A	897	852	1.82	10.36	0.11	0.19
25	A	786	746	0.67	0.30	0.47	0.64
26	A	483	459	7.77	0.18	0.47	0.64
27	A	335	318	6.55	0.25	0.43	0.60
28	A	256	243	95.63	2.71	0.74	0.85
29	A	238	226	5.73	0.10	0.71	0.83
30	A	149	141	9.55	0.16	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 24258.8 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 23031.3 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=FULL/cc-pVTZ

A	B	C
0.48278	0.17550	0.14775

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.514	-0.517	0.129
C2	-0.630	0.641	-0.291
C3	0.756	0.546	0.294
O4	1.361	-0.632	-0.218
H5	-2.499	-0.444	-0.319
H6	-1.637	-0.532	1.209
H7	-1.069	-1.458	-0.170
H8	-0.539	0.670	-1.374
H9	-1.070	1.585	0.019
H10	0.689	0.506	1.382
H11	1.336	1.427	0.022
H12	2.228	-0.719	0.184

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5164	2.5119	2.8985	1.0848	1.0868	1.0835	2.1490	2.1511	2.7328	3.4514	3.7477
C2	1.5164		1.5073	2.3645	2.1618	2.1542	2.1482	1.0868	1.0873	2.1349	2.1401	3.2001
C3	2.5119	1.5073		1.4203	3.4572	2.7792	2.7502	2.1152	2.1190	1.0910	1.0892	1.9439
O4	2.8985	2.3645	1.4203		3.8666	3.3218	2.5673	2.5772	3.2995	2.0755	2.0734	0.9589
H5	1.0848	2.1618	3.4572	3.8666		1.7564	1.7599	2.4895	2.5045	3.7361	4.2808	4.7618
H6	1.0868	2.1542	2.7792	3.3218	1.7564		1.7558	3.0530	2.4934	2.5524	3.7527	4.0028
H7	1.0835	2.1482	2.7502	2.5673	1.7599	1.7558		2.5016	3.0493	3.0590	3.7611	3.3973
H8	2.1490	1.0868	2.1152	2.5772	2.4895	3.0530	2.5016		1.7500	3.0217	2.4571	3.4653
H9	2.1511	1.0873	2.1190	3.2995	2.5045	2.4934	3.0493	1.7500		2.4732	2.4115	4.0266
H10	2.7328	2.1349	1.0910	2.0755	3.7361	2.5524	3.0590	3.0217	2.4732		1.7657	2.3033
H11	3.4514	2.1401	1.0892	2.0734	4.2808	3.7527	3.7611	2.4571	2.4115	1.7657		2.3294
H12	3.7477	3.2001	1.9439	0.9589	4.7618	4.0028	3.3973	3.4653	4.0266	2.3033	2.3294

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	112.350	C1	C2	H8	110.190
C1	C2	H9	110.329	C2	C1	H5	111.332
C2	C1	H6	110.605	C2	C1	H7	110.323
C2	C3	O4	107.705	C2	C3	H10	109.459
C2	C3	H11	109.974	C3	C2	H8	108.158
C3	C2	H9	108.434	C3	O4	H12	108.010
O4	C3	H10	110.797	O4	C3	H11	110.733
H5	C1	H6	107.956	H5	C1	H7	108.516
H6	C1	H7	108.002	H8	C2	H9	107.213
H10	C3	H11	108.168

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/cc-pVTZ

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=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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