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 QCISD/cc-pVDZ

	hartrees
Energy at 0K	-193.805443
Energy at 298.15K	-193.814405
Nuclear repulsion energy	129.868587

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 QCISD/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3863	3706	22.09
2	A'	3142	3014	32.50
3	A'	3069	2944	21.59
4	A'	3052	2928	33.34
5	A'	2995	2873	61.50
6	A'	1531	1469	3.91
7	A'	1511	1450	5.63
8	A'	1493	1433	0.70
9	A'	1484	1423	2.23
10	A'	1423	1366	0.05
11	A'	1360	1304	11.63
12	A'	1281	1229	58.63
13	A'	1125	1079	31.14
14	A'	1098	1053	47.10
15	A'	1071	1028	10.73
16	A'	901	865	3.36
17	A'	462	443	9.74
18	A'	273	262	3.82
19	A"	3134	3007	68.35
20	A"	3111	2984	3.73
21	A"	3029	2906	62.32
22	A"	1498	1438	5.70
23	A"	1322	1268	0.07
24	A"	1272	1221	0.12
25	A"	1195	1147	2.03
26	A"	902	865	2.83
27	A"	770	739	0.21
28	A"	283	272	105.53
29	A"	240	230	5.52
30	A"	130	124	4.91

Unscaled Zero Point Vibrational Energy (zpe) 24009.4 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 23034.7 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 QCISD/cc-pVDZ

A	B	C
0.87485	0.12638	0.11786

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.453	1.232	0.000
C2	0.000	0.741	0.000
C3	0.101	-0.781	0.000
O4	1.480	-1.127	0.000
H5	-1.500	2.335	0.000
H6	-1.997	0.872	0.894
H7	-1.997	0.872	-0.894
H8	0.537	1.124	0.888
H9	0.537	1.124	-0.888
H10	-0.420	-1.187	0.895
H11	-0.420	-1.187	-0.895
H12	1.530	-2.090	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5333	2.5424	3.7633	1.1043	1.1065	1.1065	2.1818	2.1818	2.7786	2.7786	4.4643
C2	1.5333		1.5251	2.3828	2.1892	2.1914	2.1914	1.1064	1.1064	2.1668	2.1668	3.2178
C3	2.5424	1.5251		1.4221	3.5033	2.8157	2.8157	2.1467	2.1467	1.1124	1.1124	1.9381
O4	3.7633	2.3828	1.4221		4.5679	4.1084	4.1084	2.5966	2.5966	2.1010	2.1010	0.9648
H5	1.1043	2.1892	3.5033	4.5679		1.7852	1.7852	2.5313	2.5313	3.7917	3.7917	5.3632
H6	1.1065	2.1914	2.8157	4.1084	1.7852		1.7871	2.5467	3.1079	2.5935	3.1506	4.6911
H7	1.1065	2.1914	2.8157	4.1084	1.7852	1.7871		3.1079	2.5467	3.1506	2.5935	4.6911
H8	2.1818	1.1064	2.1467	2.5966	2.5313	2.5467	3.1079		1.7758	2.5016	3.0722	3.4791
H9	2.1818	1.1064	2.1467	2.5966	2.5313	3.1079	2.5467	1.7758		3.0722	2.5016	3.4791
H10	2.7786	2.1668	1.1124	2.1010	3.7917	2.5935	3.1506	2.5016	3.0722		1.7908	2.3274
H11	2.7786	2.1668	1.1124	2.1010	3.7917	3.1506	2.5935	3.0722	2.5016	1.7908		2.3274
H12	4.4643	3.2178	1.9381	0.9648	5.3632	4.6911	4.6911	3.4791	3.4791	2.3274	2.3274

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	112.463	C1	C2	H8	110.441
C1	C2	H9	110.441	C2	C1	H5	111.154
C2	C1	H6	111.196	C2	C1	H7	111.196
C2	C3	O4	107.847	C2	C3	H10	109.484
C2	C3	H11	109.484	C3	C2	H8	108.276
C3	C2	H9	108.276	C3	O4	H12	107.016
O4	C3	H10	111.401	O4	C3	H11	111.401
H5	C1	H6	107.701	H5	C1	H7	107.701
H6	C1	H7	107.720	H8	C2	H9	106.741
H10	C3	H11	107.209

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-193.806235
Energy at 298.15K
HF Energy	-193.128675
Nuclear repulsion energy	132.259990

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 QCISD/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3866	3709	25.33
2	A	3162	3034	23.60
3	A	3134	3006	47.83
4	A	3106	2980	22.92
5	A	3063	2939	31.47
6	A	3056	2932	52.55
7	A	3035	2912	49.61
8	A	2998	2877	64.29
9	A	1527	1465	2.89
10	A	1510	1449	7.15
11	A	1493	1432	5.95
12	A	1481	1421	3.65
13	A	1476	1416	0.91
14	A	1423	1366	3.02
15	A	1383	1327	1.72
16	A	1334	1280	29.98
17	A	1278	1226	4.62
18	A	1267	1216	35.40
19	A	1174	1126	8.10
20	A	1146	1099	17.32
21	A	1097	1053	27.00
22	A	1005	964	33.49
23	A	930	893	2.22
24	A	888	852	1.40
25	A	779	748	0.66
26	A	481	462	7.57
27	A	333	319	10.35
28	A	265	255	97.75
29	A	240	230	3.85
30	A	147	141	6.80

Unscaled Zero Point Vibrational Energy (zpe) 24038.0 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 23062.0 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 QCISD/cc-pVDZ

A	B	C
0.47149	0.17209	0.14463

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.532	-0.520	0.130
C2	-0.634	0.652	-0.287
C3	0.775	0.546	0.290
O4	1.367	-0.643	-0.221
H5	-2.538	-0.433	-0.319
H6	-1.652	-0.550	1.230
H7	-1.086	-1.477	-0.190
H8	-0.553	0.692	-1.391
H9	-1.077	1.613	0.041
H10	0.719	0.521	1.401
H11	1.366	1.443	0.006
H12	2.231	-0.734	0.199

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5339	2.5462	2.9226	1.1048	1.1069	1.1032	2.1769	2.1823	2.7869	3.5020	3.7693
C2	1.5339		1.5267	2.3848	2.1911	2.1871	2.1785	1.1070	1.1074	2.1678	2.1707	3.2195
C3	2.5462	1.5267		1.4239	3.5076	2.8241	2.7905	2.1472	2.1515	1.1125	1.1110	1.9406
O4	2.9226	2.3848	1.4239		3.9114	3.3511	2.5910	2.6147	3.3362	2.0999	2.0986	0.9648
H5	1.1048	2.1911	3.5076	3.9114		1.7880	1.7925	2.5204	2.5393	3.8047	4.3429	4.8057
H6	1.1069	2.1871	2.8241	3.3511	1.7880		1.7874	3.1013	2.5345	2.6078	3.8184	4.0217
H7	1.1032	2.1785	2.7905	2.5910	1.7925	1.7874		2.5358	3.0982	3.1279	3.8178	3.4212
H8	2.1769	1.1070	2.1472	2.6147	2.5204	3.1013	2.5358		1.7806	3.0727	2.4890	3.5083
H9	2.1823	1.1074	2.1515	3.3362	2.5393	2.5345	3.0982	1.7806		2.5033	2.4488	4.0584
H10	2.7869	2.1678	1.1125	2.0999	3.8047	2.6078	3.1279	3.0727	2.5033		1.7930	2.3037
H11	3.5020	2.1707	1.1110	2.0986	4.3429	3.8184	3.8178	2.4890	2.4488	1.7930		2.3502
H12	3.7693	3.2195	1.9406	0.9648	4.8057	4.0217	3.4212	3.5083	4.0584	2.3037	2.3502

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	112.595	C1	C2	H8	109.980
C1	C2	H9	110.383	C2	C1	H5	111.228
C2	C1	H6	110.791	C2	C1	H7	110.333
C2	C3	O4	107.799	C2	C3	H10	109.449
C2	C3	H11	109.755	C3	C2	H8	108.175
C3	C2	H9	108.478	C3	O4	H12	107.102
O4	C3	H10	111.177	O4	C3	H11	111.163
H5	C1	H6	107.883	H5	C1	H7	108.549
H6	C1	H7	107.948	H8	C2	H9	107.047
H10	C3	H11	107.492

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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