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 G3

	hartrees
Energy at 0K	-194.175298
Energy at 298.15K	-194.184783
Nuclear repulsion energy	131.115965

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4116	3878	42.58
2	A'	3269	3080	53.95
3	A'	3217	3031	27.11
4	A'	3199	3014	46.89
5	A'	3167	2984	60.87
6	A'	1683	1585	4.58
7	A'	1656	1560	5.55
8	A'	1639	1544	0.29
9	A'	1615	1522	6.63
10	A'	1567	1476	0.37
11	A'	1486	1400	11.12
12	A'	1374	1294	92.04
13	A'	1201	1131	31.95
14	A'	1178	1110	71.95
15	A'	1110	1046	2.24
16	A'	954	899	5.43
17	A'	489	461	11.30
18	A'	296	279	4.81
19	A"	3268	3079	116.37
20	A"	3241	3054	0.08
21	A"	3191	3006	65.71
22	A"	1645	1550	5.33
23	A"	1444	1361	0.09
24	A"	1390	1310	0.47
25	A"	1302	1227	3.54
26	A"	978	921	3.06
27	A"	823	775	0.06
28	A"	303	286	143.08
29	A"	248	233	4.38
30	A"	139	131	5.76

Unscaled Zero Point Vibrational Energy (zpe) 25592.8 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 24113.6 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/6-31G*

A	B	C
0.88662	0.12767	0.11904

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.443	1.223	0.000
C2	0.000	0.735	0.000
C3	0.091	-0.775	0.000
O4	1.474	-1.116	0.000
H5	-1.485	2.314	0.000
H6	-1.980	0.867	0.884
H7	-1.980	0.867	-0.884
H8	0.532	1.111	0.880
H9	0.532	1.111	-0.880
H10	-0.420	-1.177	0.888
H11	-0.420	-1.177	-0.888
H12	1.538	-2.085	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5227	2.5182	3.7385	1.0926	1.0940	1.0940	2.1644	2.1644	2.7555	2.7555	4.4525
C2	1.5227		1.5126	2.3665	2.1679	2.1721	2.1721	1.0944	1.0944	2.1499	2.1499	3.2123
C3	2.5182	1.5126		1.4244	3.4680	2.7865	2.7865	2.1269	2.1269	1.1006	1.1006	1.9521
O4	3.7385	2.3665	1.4244		4.5305	4.0794	4.0794	2.5732	2.5732	2.0928	2.0928	0.9709
H5	1.0926	2.1679	3.4680	4.5305		1.7667	1.7667	2.5081	2.5081	3.7568	3.7568	5.3380
H6	1.0940	2.1721	2.7865	4.0794	1.7667		1.7686	2.5233	3.0787	2.5711	3.1225	4.6765
H7	1.0940	2.1721	2.7865	4.0794	1.7667	1.7686		3.0787	2.5233	3.1225	2.5711	4.6765
H8	2.1644	1.0944	2.1269	2.5732	2.5081	2.5233	3.0787		1.7590	2.4786	3.0440	3.4642
H9	2.1644	1.0944	2.1269	2.5732	2.5081	3.0787	2.5233	1.7590		3.0440	2.4786	3.4642
H10	2.7555	2.1499	1.1006	2.0928	3.7568	2.5711	3.1225	2.4786	3.0440		1.7751	2.3338
H11	2.7555	2.1499	1.1006	2.0928	3.7568	3.1225	2.5711	3.0440	2.4786	1.7751		2.3338
H12	4.4525	3.2123	1.9521	0.9709	5.3380	4.6765	4.6765	3.4642	3.4642	2.3338	2.3338

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	112.587	C1	C2	H8	110.248
C1	C2	H9	110.248	C2	C1	H5	110.922
C2	C1	H6	111.401	C2	C1	H7	111.401
C2	C3	O4	108.206	C2	C3	H10	109.952
C2	C3	H11	109.952	C3	C2	H8	108.405
C3	C2	H9	108.405	C3	O4	H12	109.665
O4	C3	H10	110.654	O4	C3	H11	110.654
H5	C1	H6	107.601	H5	C1	H7	107.601
H6	C1	H7	107.730	H8	C2	H9	106.749
H10	C3	H11	107.429

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at G3

	hartrees
Energy at 0K	-194.175465
Energy at 298.15K	-194.168931
HF Energy	-193.110673
Nuclear repulsion energy	133.332093

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 HF/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	4118	3880	45.25	101.50	0.32	0.48
2	A	3294	3104	40.86	41.69	0.70	0.83
3	A	3260	3072	86.04	54.58	0.55	0.71
4	A	3239	3051	30.28	89.11	0.74	0.85
5	A	3210	3024	63.22	161.29	0.05	0.10
6	A	3202	3017	92.41	102.42	0.27	0.42
7	A	3193	3009	11.65	62.52	0.71	0.83
8	A	3170	2987	64.48	76.47	0.22	0.36
9	A	1680	1583	3.23	7.04	0.73	0.84
10	A	1654	1559	6.68	6.60	0.75	0.86
11	A	1641	1546	5.24	20.66	0.75	0.86
12	A	1628	1534	1.08	20.98	0.74	0.85
13	A	1608	1515	8.37	2.04	0.25	0.40
14	A	1567	1476	2.09	2.28	0.74	0.85
15	A	1518	1431	3.01	1.08	0.75	0.86
16	A	1447	1364	31.38	16.47	0.72	0.84
17	A	1393	1312	2.66	9.05	0.74	0.85
18	A	1366	1287	67.66	3.19	0.75	0.86
19	A	1275	1201	11.84	1.27	0.31	0.48
20	A	1224	1153	10.39	5.39	0.63	0.77
21	A	1162	1095	62.41	3.46	0.60	0.75
22	A	1076	1014	21.13	6.72	0.74	0.85
23	A	1008	950	2.98	1.03	0.74	0.85
24	A	922	868	1.67	12.87	0.17	0.29
25	A	841	792	0.73	0.98	0.38	0.55
26	A	514	485	9.35	0.25	0.55	0.71
27	A	352	332	16.14	0.54	0.48	0.65
28	A	285	268	132.42	3.38	0.73	0.85
29	A	245	231	2.97	0.05	0.55	0.71
30	A	154	146	6.81	0.06	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 25622.9 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 24141.9 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/6-31G*

A	B	C
0.47513	0.17441	0.14632

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.519	-0.520	0.131
C2	-0.633	0.646	-0.289
C3	0.764	0.553	0.290
O4	1.360	-0.642	-0.217
H5	-2.519	-0.432	-0.304
H6	-1.628	-0.552	1.219
H7	-1.083	-1.465	-0.194
H8	-0.547	0.681	-1.380
H9	-1.076	1.597	0.029
H10	0.710	0.528	1.389
H11	1.352	1.436	0.003
H12	2.239	-0.729	0.187

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5235	2.5275	2.9029	1.0933	1.0945	1.0908	2.1609	2.1650	2.7662	3.4768	3.7645
C2	1.5235		1.5150	2.3740	2.1719	2.1681	2.1608	1.0950	1.0965	2.1527	2.1566	3.2196
C3	2.5275	1.5150		1.4282	3.4779	2.7934	2.7781	2.1276	2.1319	1.1005	1.0996	1.9572
O4	2.9029	2.3740	1.4282		3.8854	3.3165	2.5783	2.5965	3.3180	2.0909	2.0895	0.9712
H5	1.0933	2.1719	3.4779	3.8854		1.7685	1.7725	2.5064	2.5110	3.7698	4.3089	4.7921
H6	1.0945	2.1681	2.7934	3.3165	1.7685		1.7691	3.0733	2.5176	2.5809	3.7831	4.0062
H7	1.0908	2.1608	2.7781	2.5783	1.7725	1.7691		2.5099	3.0703	3.1140	3.7931	3.4238
H8	2.1609	1.0950	2.1276	2.5965	2.5064	3.0733	2.5099		1.7621	3.0455	2.4687	3.4942
H9	2.1650	1.0965	2.1319	3.3180	2.5110	2.5176	3.0703	1.7621		2.4866	2.4342	4.0531
H10	2.7662	2.1527	1.1005	2.0909	3.7698	2.5809	3.1140	3.0455	2.4866		1.7769	2.3163
H11	3.4768	2.1566	1.0996	2.0895	4.3089	3.7831	3.7931	2.4687	2.4342	1.7769		2.3470
H12	3.7645	3.2196	1.9572	0.9712	4.7921	4.0062	3.4238	3.4942	4.0531	2.3163	2.3470

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	113.252	C1	C2	H8	109.889
C1	C2	H9	109.974	C2	C1	H5	110.857
C2	C1	H6	111.047	C2	C1	H7	110.881
C2	C3	O4	108.625	C2	C3	H10	109.896
C2	C3	H11	109.761	C3	C2	H8	108.328
C3	C2	H9	108.215	C3	O4	H12	109.688
O4	C3	H10	110.542	O4	C3	H11	110.438
H5	C1	H6	107.710	H5	C1	H7	108.211
H6	C1	H7	108.005	H8	C2	H9	106.969
H10	C3	H11	107.572

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: G3

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: G3

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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