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/6-31G*

	hartrees
Energy at 0K	-193.699130
Energy at 298.15K	-193.708143
HF Energy	-193.109009
Nuclear repulsion energy	130.542564

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3778	3560	22.80
2	A'	3201	3016	24.92
3	A'	3123	2942	22.02
4	A'	3106	2927	19.57
5	A'	3048	2871	52.07
6	A'	1595	1503	3.41
7	A'	1573	1482	5.78
8	A'	1560	1469	0.97
9	A'	1508	1421	5.59
10	A'	1474	1389	1.85
11	A'	1390	1310	7.86
12	A'	1297	1222	57.55
13	A'	1134	1069	3.98
14	A'	1109	1045	62.16
15	A'	1084	1022	29.87
16	A'	923	870	6.07
17	A'	468	441	11.28
18	A'	282	265	4.96
19	A"	3195	3010	50.49
20	A"	3173	2989	4.03
21	A"	3091	2912	55.34
22	A"	1567	1477	7.54
23	A"	1361	1282	0.39
24	A"	1309	1233	0.01
25	A"	1227	1156	1.47
26	A"	933	879	2.99
27	A"	789	744	0.64
28	A"	297	280	131.97
29	A"	243	229	3.55
30	A"	132	124	6.20

Unscaled Zero Point Vibrational Energy (zpe) 24484.6 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 23069.4 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/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	112.126	C1	C2	H8	110.520
C1	C2	H9	110.520	C2	C1	H5	110.911
C2	C1	H6	111.158	C2	C1	H7	111.158
C2	C3	O4	107.327	C2	C3	H10	109.706
C2	C3	H11	109.706	C3	C2	H8	108.271
C3	C2	H9	108.271	C3	O4	H12	107.654
O4	C3	H10	111.306	O4	C3	H11	111.306
H5	C1	H6	107.798	H5	C1	H7	107.798
H6	C1	H7	107.864	H8	C2	H9	106.954
H10	C3	H11	107.492

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2=FULL/6-31G*

	hartrees
Energy at 0K	-193.699875
Energy at 298.15K
HF Energy	-193.109082
Nuclear repulsion energy	132.975828

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/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	3781	3562	25.40	103.45	0.31	0.47
2	A	3222	3036	16.52	37.23	0.74	0.85
3	A	3191	3007	36.78	50.24	0.66	0.79
4	A	3161	2979	18.75	71.91	0.75	0.86
5	A	3110	2930	36.85	117.73	0.05	0.09
6	A	3110	2930	34.31	63.26	0.08	0.16
7	A	3094	2915	37.35	77.23	0.70	0.83
8	A	3050	2874	55.96	88.49	0.13	0.22
9	A	1590	1498	2.35	6.64	0.68	0.81
10	A	1575	1484	7.93	9.18	0.75	0.86
11	A	1561	1471	7.22	20.90	0.75	0.86
12	A	1546	1457	2.35	18.00	0.75	0.86
13	A	1500	1413	6.24	2.66	0.49	0.66
14	A	1472	1387	3.79	3.49	0.74	0.85
15	A	1426	1344	1.31	0.99	0.74	0.85
16	A	1365	1286	18.47	16.75	0.73	0.84
17	A	1306	1231	1.86	8.01	0.75	0.86
18	A	1285	1211	44.02	7.68	0.73	0.84
19	A	1202	1133	7.04	1.72	0.45	0.62
20	A	1156	1090	7.69	3.79	0.55	0.71
21	A	1113	1049	41.47	3.22	0.67	0.80
22	A	1020	961	44.15	4.49	0.72	0.84
23	A	959	904	2.98	0.39	0.73	0.85
24	A	905	853	1.76	9.47	0.18	0.30
25	A	800	753	0.68	0.57	0.54	0.70
26	A	494	465	8.69	0.24	0.52	0.68
27	A	342	322	14.23	0.63	0.61	0.76
28	A	277	261	118.61	4.12	0.74	0.85
29	A	243	229	4.60	0.09	0.70	0.82
30	A	151	142	8.53	0.10	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 24504.3 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 23087.9 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	112.568	C1	C2	H8	110.147
C1	C2	H9	110.383	C2	C1	H5	111.125
C2	C1	H6	110.747	C2	C1	H7	110.391
C2	C3	O4	107.493	C2	C3	H10	109.771
C2	C3	H11	110.132	C3	C2	H8	108.132
C3	C2	H9	108.377	C3	O4	H12	107.790
O4	C3	H10	110.889	O4	C3	H11	110.837
H5	C1	H6	107.873	H5	C1	H7	108.499
H6	C1	H7	108.102	H8	C2	H9	107.047
H10	C3	H11	107.728

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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