CCCBDB calculation results Page

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

Conformer 1 (CS)

Jump to S1C2

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-190.908836
Energy at 298.15K	-190.917645
Nuclear repulsion energy	127.575118

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3868	3438	47.56
2	A'	3556	3161	2.92
3	A'	3414	3034	3.68
4	A'	3375	3000	3.26
5	A'	3324	2955	13.45
6	A'	1746	1552	0.90
7	A'	1741	1548	1.63
8	A'	1716	1525	0.21
9	A'	1672	1486	6.23
10	A'	1625	1444	0.77
11	A'	1537	1366	1.98
12	A'	1421	1263	31.29
13	A'	1236	1099	0.05
14	A'	1192	1060	8.55
15	A'	1159	1030	0.00
16	A'	985	876	4.02
17	A'	457	406	3.00
18	A'	282	251	3.01
19	A"	3555	3160	5.07
20	A"	3526	3134	2.80
21	A"	3430	3049	19.20
22	A"	1737	1544	1.63
23	A"	1455	1293	0.08
24	A"	1397	1242	0.75
25	A"	1269	1128	3.63
26	A"	995	884	2.62
27	A"	825	734	0.55
28	A"	349	311	63.36
29	A"	233	207	1.09
30	A"	110	98	1.97

Unscaled Zero Point Vibrational Energy (zpe) 26593.3 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 23638.8 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=FULL/STO-3G

A	B	C
0.84569	0.12154	0.11316

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.480	1.253	0.000
C2	0.000	0.767	0.000
C3	0.102	-0.795	0.000
O4	1.520	-1.154	0.000
H5	-1.527	2.356	0.000
H6	-2.013	0.886	0.894
H7	-2.013	0.886	-0.894
H8	0.524	1.159	0.891
H9	0.524	1.159	-0.891
H10	-0.425	-1.199	0.897
H11	-0.425	-1.199	-0.897
H12	1.468	-2.169	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5583	2.5881	3.8465	1.1032	1.1034	1.1034	2.1960	2.1960	2.8166	2.8166	4.5173
C2	1.5583		1.5648	2.4492	2.2035	2.2056	2.2056	1.1060	1.1060	2.2024	2.2024	3.2825
C3	2.5881	1.5648		1.4625	3.5464	2.8452	2.8452	2.1886	2.1886	1.1163	1.1163	1.9377
O4	3.8465	2.4492	1.4625		4.6474	4.1759	4.1759	2.6712	2.6712	2.1422	2.1422	1.0168
H5	1.1032	2.2035	3.5464	4.6474		1.7876	1.7876	2.5363	2.5363	3.8281	3.8281	5.4260
H6	1.1034	2.2056	2.8452	4.1759	1.7876		1.7875	2.5519	3.1143	2.6207	3.1740	4.7166
H7	1.1034	2.2056	2.8452	4.1759	1.7876	1.7875		3.1143	2.5519	3.1740	2.6207	4.7166
H8	2.1960	1.1060	2.1886	2.6712	2.5363	2.5519	3.1143		1.7828	2.5423	3.1082	3.5725
H9	2.1960	1.1060	2.1886	2.6712	2.5363	3.1143	2.5519	1.7828		3.1082	2.5423	3.5725
H10	2.8166	2.2024	1.1163	2.1422	3.8281	2.6207	3.1740	2.5423	3.1082		1.7938	2.3083
H11	2.8166	2.2024	1.1163	2.1422	3.8281	3.1740	2.6207	3.1082	2.5423	1.7938		2.3083
H12	4.5173	3.2825	1.9377	1.0168	5.4260	4.7166	4.7166	3.5725	3.5725	2.3083	2.3083

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	111.931	C1	C2	H8	109.851
C1	C2	H9	109.851	C2	C1	H5	110.604
C2	C1	H6	110.759	C2	C1	H7	110.759
C2	C3	O4	107.960	C2	C3	H10	109.324
C2	C3	H11	109.324	C3	C2	H8	108.845
C3	C2	H9	108.845	C3	O4	H12	101.285
O4	C3	H10	111.639	O4	C3	H11	111.639
H5	C1	H6	108.216	H5	C1	H7	108.216
H6	C1	H7	108.191	H8	C2	H9	107.401
H10	C3	H11	106.925

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-190.908794
Energy at 298.15K
HF Energy	-190.708985
Nuclear repulsion energy	129.923139

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/STO-3G

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	3869	3439	47.89	49.83	0.31	0.47
2	A	3561	3166	2.51	16.67	0.74	0.85
3	A	3554	3160	4.31	23.50	0.73	0.85
4	A	3523	3131	3.08	33.52	0.75	0.86
5	A	3431	3050	21.48	26.57	0.70	0.82
6	A	3409	3030	2.48	37.41	0.19	0.32
7	A	3376	3001	3.28	33.35	0.03	0.05
8	A	3324	2954	13.87	33.55	0.16	0.28
9	A	1743	1550	0.72	7.90	0.74	0.85
10	A	1737	1544	2.25	2.82	0.75	0.85
11	A	1732	1540	2.21	20.36	0.75	0.86
12	A	1707	1517	0.19	21.88	0.75	0.86
13	A	1671	1485	6.26	2.96	0.68	0.81
14	A	1622	1442	0.18	5.30	0.73	0.84
15	A	1546	1374	12.74	0.86	0.75	0.86
16	A	1488	1322	17.50	17.28	0.75	0.86
17	A	1416	1259	7.77	7.34	0.74	0.85
18	A	1376	1223	2.23	12.13	0.72	0.84
19	A	1259	1119	1.41	4.01	0.44	0.61
20	A	1253	1114	2.62	2.24	0.75	0.86
21	A	1194	1062	8.52	5.29	0.69	0.82
22	A	1102	980	4.81	4.78	0.69	0.82
23	A	1022	909	2.27	0.64	0.64	0.78
24	A	953	847	1.42	8.49	0.20	0.33
25	A	851	756	0.90	0.49	0.45	0.62
26	A	487	433	3.34	0.24	0.68	0.81
27	A	360	320	45.09	5.43	0.75	0.86
28	A	301	268	20.75	2.44	0.72	0.83
29	A	214	190	1.00	0.05	0.63	0.77
30	A	124	110	2.93	0.06	0.75	0.85

Unscaled Zero Point Vibrational Energy (zpe) 26601.5 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 23646.1 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=FULL/STO-3G

A	B	C
0.45840	0.16463	0.13874

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.561	-0.531	0.139
C2	-0.658	0.660	-0.300
C3	0.786	0.555	0.295
O4	1.405	-0.663	-0.227
H5	-2.562	-0.450	-0.319
H6	-1.682	-0.546	1.236
H7	-1.111	-1.488	-0.173
H8	-0.587	0.686	-1.403
H9	-1.108	1.616	0.029
H10	0.727	0.541	1.409
H11	1.368	1.465	0.010
H12	2.316	-0.631	0.223

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5579	2.5911	2.9920	1.1033	1.1034	1.1029	2.1926	2.1974	2.8282	3.5465	3.8800
C2	1.5579		1.5652	2.4522	2.2038	2.2045	2.1990	1.1061	1.1064	2.2031	2.2015	3.2845
C3	2.5911	1.5652		1.4625	3.5489	2.8615	2.8268	2.1878	2.1868	1.1163	1.1164	1.9376
O4	2.9920	2.4522	1.4625		3.9741	3.4180	2.6484	2.6783	3.4020	2.1414	2.1406	1.0166
H5	1.1033	2.2038	3.5489	3.9741		1.7887	1.7905	2.5229	2.5502	3.8450	4.3834	4.9118
H6	1.1034	2.2045	2.8615	3.4180	1.7887		1.7883	3.1110	2.5418	2.6483	3.8528	4.1255
H7	1.1029	2.1990	2.8268	2.6484	1.7905	1.7883		2.5519	3.1108	3.1617	3.8591	3.5549
H8	2.1926	1.1061	2.1878	2.6783	2.5229	3.1110	2.5519		1.7854	3.1079	2.5349	3.5791
H9	2.1974	1.1064	2.1868	3.4020	2.5502	2.5418	3.1108	1.7854		2.5353	2.4801	4.1002
H10	2.8282	2.2031	1.1163	2.1414	3.8450	2.6483	3.1617	3.1079	2.5353		1.7951	2.3037
H11	3.5465	2.2015	1.1164	2.1406	4.3834	3.8528	3.8591	2.5349	2.4801	1.7951		2.3098
H12	3.8800	3.2845	1.9376	1.0166	4.9118	4.1255	3.5549	3.5791	4.1002	2.3037	2.3098

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	112.128	C1	C2	H8	109.611
C1	C2	H9	109.969	C2	C1	H5	110.653
C2	C1	H6	110.704	C2	C1	H7	110.300
C2	C3	O4	108.127	C2	C3	H10	109.346
C2	C3	H11	109.224	C3	C2	H8	108.750
C3	C2	H9	108.664	C3	O4	H12	101.280
O4	C3	H10	111.573	O4	C3	H11	111.505
H5	C1	H6	108.303	H5	C1	H7	108.500
H6	C1	H7	108.303	H8	C2	H9	107.602
H10	C3	H11	107.033

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/STO-3G

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/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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