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	-193.434128
Energy at 298.15K	-193.443088
Nuclear repulsion energy	128.595830

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'	3645	3463	4.76
2	A'	3148	2991	34.58
3	A'	3080	2926	22.65
4	A'	3056	2904	26.89
5	A'	3022	2871	44.72
6	A'	1598	1518	2.07
7	A'	1579	1501	5.20
8	A'	1570	1492	2.23
9	A'	1495	1421	7.52
10	A'	1480	1407	1.42
11	A'	1401	1331	1.46
12	A'	1281	1217	42.96
13	A'	1125	1068	15.72
14	A'	1079	1025	8.57
15	A'	995	945	71.31
16	A'	909	864	4.52
17	A'	456	433	13.41
18	A'	279	265	6.98
19	A"	3145	2988	76.96
20	A"	3121	2966	0.14
21	A"	3065	2912	51.59
22	A"	1576	1497	7.14
23	A"	1363	1295	0.71
24	A"	1313	1248	0.03
25	A"	1210	1150	1.12
26	A"	942	895	2.46
27	A"	797	757	0.65
28	A"	282	268	164.88
29	A"	238	227	6.11
30	A"	126	120	8.52

Unscaled Zero Point Vibrational Energy (zpe) 24187.2 cm^-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 22980.2 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
0.86709	0.12340	0.11507

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	-1.454	1.265	0.000
C2	0.000	0.742	0.000
C3	0.068	-0.787	0.000
O4	1.497	-1.152	0.000
H5	-1.474	2.362	0.000
H6	-1.999	0.917	0.890
H7	-1.999	0.917	-0.890
H8	0.540	1.110	0.884
H9	0.540	1.110	-0.884
H10	-0.435	-1.194	0.893
H11	-0.435	-1.194	-0.893
H12	1.600	-2.126	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5454	2.5547	3.8147	1.0979	1.0998	1.0998	2.1868	2.1868	2.8074	2.8074	4.5635
C2	1.5454		1.5303	2.4141	2.1904	2.1949	2.1949	1.0993	1.0993	2.1759	2.1759	3.2840
C3	2.5547	1.5303		1.4752	3.5065	2.8225	2.8225	2.1455	2.1455	1.1030	1.1030	2.0348
O4	3.8147	2.4141	1.4752		4.6018	4.1586	4.1586	2.6104	2.6104	2.1294	2.1294	0.9796
H5	1.0979	2.1904	3.5065	4.6018		1.7770	1.7770	2.5306	2.5306	3.8111	3.8111	5.4400
H6	1.0998	2.1949	2.8225	4.1586	1.7770		1.7799	2.5461	3.1030	2.6269	3.1749	4.7961
H7	1.0998	2.1949	2.8225	4.1586	1.7770	1.7799		3.1030	2.5461	3.1749	2.6269	4.7961
H8	2.1868	1.0993	2.1455	2.6104	2.5306	2.5461	3.1030		1.7676	2.5021	3.0689	3.5182
H9	2.1868	1.0993	2.1455	2.6104	2.5306	3.1030	2.5461	1.7676		3.0689	2.5021	3.5182
H10	2.8074	2.1759	1.1030	2.1294	3.8111	2.6269	3.1749	2.5021	3.0689		1.7862	2.4101
H11	2.8074	2.1759	1.1030	2.1294	3.8111	3.1749	2.6269	3.0689	2.5021	1.7862		2.4101
H12	4.5635	3.2840	2.0348	0.9796	5.4400	4.7961	4.7961	3.5182	3.5182	2.4101	2.4101

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	112.324	C1	C2	H8	110.419
C1	C2	H9	110.419	C2	C1	H5	110.787
C2	C1	H6	111.031	C2	C1	H7	111.031
C2	C3	O4	106.864	C2	C3	H10	110.392
C2	C3	H11	110.392	C3	C2	H8	108.236
C3	C2	H9	108.236	C3	O4	H12	110.332
O4	C3	H10	110.533	O4	C3	H11	110.533
H5	C1	H6	107.913	H5	C1	H7	107.913
H6	C1	H7	108.033	H8	C2	H9	107.026
H10	C3	H11	108.142

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2=FULL/6-31G

	hartrees
Energy at 0K	-193.434497
Energy at 298.15K
HF Energy	-193.028840
Nuclear repulsion energy	130.984521

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	3648	3466	5.93	130.32	0.31	0.48
2	A	3174	3015	21.98	36.73	0.72	0.84
3	A	3138	2981	55.00	48.30	0.60	0.75
4	A	3111	2956	22.54	69.30	0.74	0.85
5	A	3073	2920	72.69	81.83	0.45	0.62
6	A	3061	2908	30.46	138.77	0.05	0.09
7	A	3055	2902	17.24	61.47	0.32	0.49
8	A	3024	2873	47.09	84.03	0.17	0.29
9	A	1591	1512	1.77	8.68	0.70	0.83
10	A	1584	1505	7.39	11.79	0.75	0.86
11	A	1569	1490	6.70	24.11	0.75	0.86
12	A	1558	1480	1.86	20.30	0.75	0.86
13	A	1490	1416	7.85	2.46	0.64	0.78
14	A	1470	1397	2.91	3.72	0.60	0.75
15	A	1443	1371	1.12	1.65	0.74	0.85
16	A	1361	1293	6.30	20.94	0.72	0.84
17	A	1302	1237	8.47	7.46	0.73	0.84
18	A	1269	1205	27.85	14.21	0.75	0.85
19	A	1187	1128	6.34	3.75	0.63	0.77
20	A	1139	1082	2.34	3.37	0.64	0.78
21	A	1089	1035	30.78	4.20	0.63	0.78
22	A	973	924	29.61	1.46	0.60	0.75
23	A	951	903	36.78	5.06	0.69	0.82
24	A	883	838	0.64	11.29	0.15	0.27
25	A	797	757	2.21	1.52	0.31	0.47
26	A	484	460	10.30	0.36	0.62	0.77
27	A	334	317	13.29	0.74	0.61	0.76
28	A	267	254	155.38	7.45	0.74	0.85
29	A	233	221	5.85	0.15	0.73	0.85
30	A	145	138	12.11	0.18	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 24200.5 cm^-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 22992.9 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
0.45949	0.16880	0.14153

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	-1.541	-0.533	0.136
C2	-0.645	0.645	-0.302
C3	0.761	0.582	0.299
O4	1.394	-0.650	-0.215
H5	-2.539	-0.455	-0.317
H6	-1.664	-0.543	1.229
H7	-1.089	-1.483	-0.169
H8	-0.548	0.657	-1.398
H9	-1.103	1.603	-0.005
H10	0.707	0.555	1.400
H11	1.350	1.465	0.001
H12	2.282	-0.768	0.181

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5437	2.5637	2.9591	1.0987	1.1003	1.0959	2.1801	2.1848	2.7999	3.5170	3.8312
C2	1.5437		1.5311	2.4179	2.1905	2.1898	2.1782	1.0998	1.1023	2.1765	2.1784	3.2866
C3	2.5637	1.5311		1.4775	3.5143	2.8308	2.8119	2.1448	2.1475	1.1031	1.1019	2.0368
O4	2.9591	2.4179	1.4775		3.9400	3.3839	2.6195	2.6232	3.3702	2.1292	2.1264	0.9794
H5	1.0987	2.1905	3.5143	3.9400		1.7792	1.7842	2.5235	2.5289	3.8094	4.3491	4.8575
H6	1.1003	2.1898	2.8308	3.3839	1.7792		1.7806	3.0960	2.5383	2.6187	3.8239	4.0891
H7	1.0959	2.1782	2.8119	2.6195	1.7842	1.7806		2.5258	3.0905	3.1374	3.8297	3.4638
H8	2.1801	1.0998	2.1448	2.6232	2.5235	3.0960	2.5258		1.7729	3.0687	2.4930	3.5405
H9	2.1848	1.1023	2.1475	3.3702	2.5289	2.5383	3.0905	1.7729		2.5203	2.4572	4.1372
H10	2.7999	2.1765	1.1031	2.1292	3.8094	2.6187	3.1374	3.0687	2.5203		1.7883	2.3908
H11	3.5170	2.1784	1.1019	2.1264	4.3491	3.8239	3.8297	2.4930	2.4572	1.7883		2.4260
H12	3.8312	3.2866	2.0368	0.9794	4.8575	4.0891	3.4638	3.5405	4.1372	2.3908	2.4260

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	112.977	C1	C2	H8	109.982
C1	C2	H9	110.203	C2	C1	H5	110.868
C2	C1	H6	110.712	C2	C1	H7	110.057
C2	C3	O4	106.949	C2	C3	H10	110.368
C2	C3	H11	110.590	C3	C2	H8	108.092
C3	C2	H9	108.160	C3	O4	H12	110.354
O4	C3	H10	110.355	O4	C3	H11	110.199
H5	C1	H6	108.012	H5	C1	H7	108.779
H6	C1	H7	108.337	H8	C2	H9	107.233
H10	C3	H11	108.386

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)