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 CCSD/6-31G*

	hartrees
Energy at 0K	-193.727718
Energy at 298.15K	-193.736710
HF Energy	-193.108712
Nuclear repulsion energy	130.191055

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 CCSD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3771	3561	14.36
2	A'	3146	2970	32.24
3	A'	3080	2908	22.75
4	A'	3064	2894	25.57
5	A'	3012	2844	51.93
6	A'	1584	1496	3.38
7	A'	1561	1474	5.40
8	A'	1547	1461	1.09
9	A'	1510	1425	4.12
10	A'	1470	1388	1.32
11	A'	1392	1314	11.24
12	A'	1299	1227	62.73
13	A'	1132	1069	6.76
14	A'	1110	1049	68.57
15	A'	1079	1019	13.92
16	A'	916	865	5.10
17	A'	467	441	10.87
18	A'	282	266	4.85
19	A"	3139	2964	66.78
20	A"	3117	2943	2.26
21	A"	3043	2874	55.67
22	A"	1552	1466	6.84
23	A"	1352	1276	0.35
24	A"	1302	1229	0.03
25	A"	1223	1155	1.76
26	A"	927	876	2.89
27	A"	783	740	0.36
28	A"	293	276	129.83
29	A"	241	228	3.77
30	A"	131	124	6.00

Unscaled Zero Point Vibrational Energy (zpe) 24261.3 cm^-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 22910.0 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 CCSD/6-31G*

A	B	C
0.88226	0.12689	0.11833

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

Geometric Data calculated at CCSD/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.447	1.230	0.000
C2	0.000	0.738	0.000
C3	0.093	-0.778	0.000
O4	1.476	-1.123	0.000
H5	-1.488	2.326	0.000
H6	-1.987	0.875	0.887
H7	-1.987	0.875	-0.887
H8	0.534	1.116	0.882
H9	0.534	1.116	-0.882
H10	-0.418	-1.184	0.890
H11	-0.418	-1.184	-0.890
H12	1.542	-2.092	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5283	2.5307	3.7528	1.0962	1.0979	1.0979	2.1714	2.1714	2.7710	2.7710	4.4686
C2	1.5283		1.5188	2.3757	2.1759	2.1807	2.1807	1.0980	1.0980	2.1589	2.1589	3.2226
C3	2.5307	1.5188		1.4255	3.4831	2.8014	2.8014	2.1353	2.1353	1.1037	1.1037	1.9558
O4	3.7528	2.3757	1.4255		4.5477	4.0959	4.0959	2.5846	2.5846	2.0939	2.0939	0.9706
H5	1.0962	2.1759	3.4831	4.5477		1.7723	1.7723	2.5158	2.5158	3.7754	3.7754	5.3567
H6	1.0979	2.1807	2.8014	4.0959	1.7723		1.7742	2.5332	3.0895	2.5888	3.1398	4.6952
H7	1.0979	2.1807	2.8014	4.0959	1.7723	1.7742		3.0895	2.5332	3.1398	2.5888	4.6952
H8	2.1714	1.0980	2.1353	2.5846	2.5158	2.5332	3.0895		1.7630	2.4897	3.0554	3.4761
H9	2.1714	1.0980	2.1353	2.5846	2.5158	3.0895	2.5332	1.7630		3.0554	2.4897	3.4761
H10	2.7710	2.1589	1.1037	2.0939	3.7754	2.5888	3.1398	2.4897	3.0554		1.7794	2.3363
H11	2.7710	2.1589	1.1037	2.0939	3.7754	3.1398	2.5888	3.0554	2.4897	1.7794		2.3363
H12	4.4686	3.2226	1.9558	0.9706	5.3567	4.6952	4.6952	3.4761	3.4761	2.3363	2.3363

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	112.307	C1	C2	H8	110.469
C1	C2	H9	110.469	C2	C1	H5	110.940
C2	C1	H6	111.217	C2	C1	H7	111.217
C2	C3	O4	107.540	C2	C3	H10	109.807
C2	C3	H11	109.807	C3	C2	H8	108.300
C3	C2	H9	108.300	C3	O4	H12	107.915
O4	C3	H10	111.125	O4	C3	H11	111.125
H5	C1	H6	107.754	H5	C1	H7	107.754
H6	C1	H7	107.797	H8	C2	H9	106.805
H10	C3	H11	107.443

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CCSD/6-31G*

	hartrees
Energy at 0K	-193.728291
Energy at 298.15K
HF Energy	-193.108856
Nuclear repulsion energy	132.554254

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 CCSD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3775	3565	16.25
2	A	3170	2993	22.76
3	A	3138	2963	47.13
4	A	3110	2937	22.62
5	A	3071	2900	12.63
6	A	3068	2897	64.73
7	A	3049	2880	41.51
8	A	3016	2848	54.96
9	A	1580	1492	2.42
10	A	1561	1474	7.88
11	A	1547	1461	6.52
12	A	1536	1451	1.51
13	A	1500	1417	5.19
14	A	1468	1386	3.74
15	A	1422	1343	1.34
16	A	1360	1285	25.81
17	A	1300	1227	3.15
18	A	1288	1216	43.94
19	A	1198	1131	7.28
20	A	1155	1091	8.52
21	A	1110	1048	39.82
22	A	1018	962	36.61
23	A	953	900	2.73
24	A	896	846	1.55
25	A	795	751	0.60
26	A	491	464	8.58
27	A	338	319	13.53
28	A	273	257	118.35
29	A	238	225	4.12
30	A	147	139	8.08

Unscaled Zero Point Vibrational Energy (zpe) 24286.2 cm^-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 22933.5 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 CCSD/6-31G*

A	B	C
0.47470	0.17245	0.14499

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

Geometric Data calculated at CCSD/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.530	-0.520	0.130
C2	-0.634	0.646	-0.289
C3	0.768	0.551	0.291
O4	1.369	-0.642	-0.218
H5	-2.531	-0.424	-0.307
H6	-1.640	-0.553	1.222
H7	-1.098	-1.471	-0.197
H8	-0.550	0.682	-1.384
H9	-1.077	1.601	0.030
H10	0.716	0.523	1.393
H11	1.357	1.438	0.005
H12	2.247	-0.729	0.186

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5287	2.5395	2.9221	1.0967	1.0982	1.0943	2.1669	2.1707	2.7790	3.4894	3.7833
C2	1.5287		1.5203	2.3827	2.1781	2.1762	2.1694	1.0983	1.0997	2.1602	2.1624	3.2284
C3	2.5395	1.5203		1.4289	3.4913	2.8078	2.7939	2.1352	2.1385	1.1034	1.1024	1.9593
O4	2.9221	2.3827	1.4289		3.9073	3.3374	2.6032	2.6068	3.3276	2.0924	2.0910	0.9706
H5	1.0967	2.1781	3.4913	3.9073		1.7742	1.7778	2.5116	2.5159	3.7850	4.3216	4.8135
H6	1.0982	2.1762	2.8078	3.3374	1.7742		1.7744	3.0832	2.5257	2.5957	3.7981	4.0273
H7	1.0943	2.1694	2.7939	2.6032	1.7778	1.7744		2.5190	3.0803	3.1293	3.8112	3.4482
H8	2.1669	1.0983	2.1352	2.6068	2.5116	3.0832	2.5190		1.7667	3.0557	2.4769	3.5047
H9	2.1707	1.0997	2.1385	3.3276	2.5159	2.5257	3.0803	1.7667		2.4961	2.4389	4.0626
H10	2.7790	2.1602	1.1034	2.0924	3.7850	2.5957	3.1293	3.0557	2.4961		1.7812	2.3178
H11	3.4894	2.1624	1.1024	2.0910	4.3216	3.7981	3.8112	2.4769	2.4389	1.7812		2.3499
H12	3.7833	3.2284	1.9593	0.9706	4.8135	4.0273	3.4482	3.5047	4.0626	2.3178	2.3499

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	112.789	C1	C2	H8	110.068
C1	C2	H9	110.285	C2	C1	H5	111.047
C2	C1	H6	110.806	C2	C1	H7	110.499
C2	C3	O4	107.742	C2	C3	H10	109.824
C2	C3	H11	110.051	C3	C2	H8	108.171
C3	C2	H9	108.347	C3	O4	H12	107.950
O4	C3	H10	110.784	O4	C3	H11	110.737
H5	C1	H6	107.862	H5	C1	H7	108.462
H6	C1	H7	108.057	H8	C2	H9	106.984
H10	C3	H11	107.711

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCSD/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: CCSD/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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