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/CEP-31G*

	hartrees
Energy at 0K	-37.349234
Energy at 298.15K	-37.358168
Nuclear repulsion energy	76.119515

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3799	3607	21.10
2	A'	3182	3021	39.52
3	A'	3114	2957	27.39
4	A'	3084	2928	34.87
5	A'	3052	2897	71.80
6	A'	1551	1473	3.29
7	A'	1537	1460	7.61
8	A'	1522	1445	0.40
9	A'	1483	1408	5.22
10	A'	1447	1374	2.02
11	A'	1364	1295	9.21
12	A'	1284	1219	55.12
13	A'	1107	1051	9.49
14	A'	1095	1040	53.47
15	A'	1060	1006	41.49
16	A'	906	861	5.11
17	A'	455	432	12.60
18	A'	271	257	5.15
19	A"	3191	3029	84.40
20	A"	3168	3008	2.92
21	A"	3107	2950	58.33
22	A"	1530	1453	8.92
23	A"	1345	1277	0.62
24	A"	1284	1219	0.13
25	A"	1196	1136	1.12
26	A"	917	870	2.85
27	A"	777	738	1.33
28	A"	301	286	141.06
29	A"	235	223	2.26
30	A"	126	120	8.27

Unscaled Zero Point Vibrational Energy (zpe) 24245.4 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 23018.6 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/CEP-31G*

A	B	C
0.86213	0.12492	0.11642

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

Geometric Data calculated at MP2/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.473	1.223	0.000
C2	0.000	0.752	0.000
C3	0.097	-0.778	0.000
O4	1.500	-1.126	0.000
H5	-1.532	2.326	0.000
H6	-2.008	0.853	0.894
H7	-2.008	0.853	-0.894
H8	0.527	1.136	0.891
H9	0.527	1.136	-0.891
H10	-0.407	-1.188	0.900
H11	-0.407	-1.188	-0.900
H12	1.560	-2.101	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5464	2.5433	3.7893	1.1043	1.1056	1.1056	2.1916	2.1916	2.7858	2.7858	4.4995
C2	1.5464		1.5333	2.4039	2.1962	2.2002	2.2002	1.1045	1.1045	2.1774	2.1774	3.2516
C3	2.5433	1.5333		1.4460	3.5053	2.8089	2.8089	2.1548	2.1548	1.1099	1.1099	1.9723
O4	3.7893	2.4039	1.4460		4.5946	4.1260	4.1260	2.6188	2.6188	2.1098	2.1098	0.9767
H5	1.1043	2.1962	3.5053	4.5946		1.7871	1.7871	2.5400	2.5400	3.7979	3.7979	5.3995
H6	1.1056	2.2002	2.8089	4.1260	1.7871		1.7888	2.5506	3.1136	2.5943	3.1543	4.7173
H7	1.1056	2.2002	2.8089	4.1260	1.7871	1.7888		3.1136	2.5506	3.1543	2.5943	4.7173
H8	2.1916	1.1045	2.1548	2.6188	2.5400	2.5506	3.1136		1.7827	2.5051	3.0795	3.5125
H9	2.1916	1.1045	2.1548	2.6188	2.5400	3.1136	2.5506	1.7827		3.0795	2.5051	3.5125
H10	2.7858	2.1774	1.1099	2.1098	3.7979	2.5943	3.1543	2.5051	3.0795		1.7996	2.3473
H11	2.7858	2.1774	1.1099	2.1098	3.7979	3.1543	2.5943	3.0795	2.5051	1.7996		2.3473
H12	4.4995	3.2516	1.9723	0.9767	5.3995	4.7173	4.7173	3.5125	3.5125	2.3473	2.3473

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	111.343	C1	C2	H8	110.426
C1	C2	H9	110.426	C2	C1	H5	110.796
C2	C1	H6	111.029	C2	C1	H7	111.029
C2	C3	O4	107.547	C2	C3	H10	109.895
C2	C3	H11	109.895	C3	C2	H8	108.458
C3	C2	H9	108.458	C3	O4	H12	107.404
O4	C3	H10	110.586	O4	C3	H11	110.586
H5	C1	H6	107.935	H5	C1	H7	107.935
H6	C1	H7	107.986	H8	C2	H9	107.620
H10	C3	H11	108.332

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/CEP-31G*

	hartrees
Energy at 0K	-37.349584
Energy at 298.15K
HF Energy	-36.804235
Nuclear repulsion energy	77.440681

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/CEP-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	3804	3611	23.35	94.09	0.30	0.46
2	A	3204	3041	33.80	27.55	0.72	0.84
3	A	3178	3017	66.65	38.18	0.66	0.80
4	A	3163	3003	13.71	80.85	0.75	0.86
5	A	3112	2955	82.53	65.75	0.40	0.57
6	A	3097	2940	21.01	149.03	0.12	0.22
7	A	3086	2930	36.42	89.34	0.04	0.07
8	A	3051	2896	75.14	96.13	0.10	0.19
9	A	1551	1473	1.02	4.84	0.69	0.82
10	A	1536	1458	10.37	6.05	0.73	0.85
11	A	1521	1444	8.53	15.69	0.75	0.86
12	A	1507	1431	3.15	14.90	0.69	0.82
13	A	1475	1400	3.66	1.77	0.17	0.29
14	A	1448	1375	4.73	2.46	0.25	0.40
15	A	1395	1324	1.81	1.54	0.56	0.72
16	A	1349	1281	23.38	18.72	0.72	0.84
17	A	1281	1216	1.91	7.35	0.74	0.85
18	A	1265	1201	43.89	7.06	0.72	0.84
19	A	1180	1120	4.59	2.05	0.33	0.50
20	A	1127	1070	11.00	5.80	0.48	0.65
21	A	1103	1047	36.59	5.03	0.62	0.77
22	A	998	947	48.60	5.48	0.71	0.83
23	A	941	893	3.44	0.74	0.75	0.85
24	A	889	844	1.07	12.71	0.14	0.24
25	A	780	741	0.90	0.78	0.53	0.70
26	A	474	450	9.38	0.25	0.66	0.80
27	A	334	317	32.89	1.15	0.66	0.79
28	A	286	271	111.56	4.04	0.73	0.85
29	A	231	220	5.31	0.09	0.70	0.82
30	A	139	132	8.55	0.25	0.72	0.84

Unscaled Zero Point Vibrational Energy (zpe) 24251.7 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 23024.5 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 MP2/CEP-31G*

A	B	C
0.46461	0.17006	0.14285

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

Geometric Data calculated at MP2/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.540	-0.525	0.132
C2	-0.639	0.654	-0.297
C3	0.771	0.558	0.299
O4	1.377	-0.652	-0.216
H5	-2.551	-0.424	-0.302
H6	-1.640	-0.558	1.233
H7	-1.108	-1.482	-0.203
H8	-0.549	0.683	-1.398
H9	-1.084	1.614	0.028
H10	0.715	0.521	1.406
H11	1.370	1.444	0.004
H12	2.277	-0.709	0.158

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5449	2.5581	2.9402	1.1050	1.1062	1.1022	2.1872	2.1898	2.7935	3.5163	3.8215
C2	1.5449		1.5342	2.4033	2.1949	2.1941	2.1890	1.1049	1.1067	2.1803	2.1800	3.2509
C3	2.5581	1.5342		1.4475	3.5162	2.8171	2.8187	2.1534	2.1515	1.1100	1.1091	1.9728
O4	2.9402	2.4033	1.4475		3.9354	3.3484	2.6194	2.6244	3.3536	2.1087	2.1072	0.9765
H5	1.1050	2.1949	3.5162	3.9354		1.7901	1.7926	2.5369	2.5327	3.8050	4.3543	4.8584
H6	1.1062	2.1941	2.8171	3.3484	1.7901		1.7890	3.1074	2.5456	2.5964	3.8188	4.0651
H7	1.1022	2.1890	2.8187	2.6194	1.7926	1.7890		2.5355	3.1048	3.1504	3.8398	3.4906
H8	2.1872	1.1049	2.1534	2.6244	2.5369	3.1074	2.5355		1.7850	3.0804	2.4955	3.5133
H9	2.1898	1.1067	2.1515	3.3536	2.5327	2.5456	3.1048	1.7850		2.5157	2.4600	4.0873
H10	2.7935	2.1803	1.1100	2.1087	3.8050	2.5964	3.1504	3.0804	2.5157		1.8024	2.3479
H11	3.5163	2.1800	1.1091	2.1072	4.3543	3.8188	3.8398	2.4955	2.4600	1.8024		2.3408
H12	3.8215	3.2509	1.9728	0.9765	4.8584	4.0651	3.4906	3.5133	4.0873	2.3479	2.3408

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	112.363	C1	C2	H8	110.153
C1	C2	H9	110.257	C2	C1	H5	110.753
C2	C1	H6	110.617	C2	C1	H7	110.457
C2	C3	O4	107.380	C2	C3	H10	110.050
C2	C3	H11	110.085	C3	C2	H8	108.264
C3	C2	H9	108.022	C3	O4	H12	107.350
O4	C3	H10	110.380	O4	C3	H11	110.316
H5	C1	H6	108.101	H5	C1	H7	108.620
H6	C1	H7	108.208	H8	C2	H9	107.632
H10	C3	H11	108.627

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/CEP-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/CEP-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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