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	-193.768975
Energy at 298.15K	-193.777992
Nuclear repulsion energy	130.825034

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'	3900	3644	20.81
2	A'	3231	3019	26.21
3	A'	3147	2940	22.94
4	A'	3129	2924	21.30
5	A'	3069	2867	54.61
6	A'	1592	1488	3.85
7	A'	1571	1468	4.35
8	A'	1555	1453	0.60
9	A'	1508	1409	7.00
10	A'	1470	1373	0.85
11	A'	1387	1296	4.89
12	A'	1289	1205	56.38
13	A'	1135	1061	6.58
14	A'	1106	1034	64.73
15	A'	1084	1013	27.14
16	A'	922	861	5.22
17	A'	468	437	10.77
18	A'	280	261	4.53
19	A"	3224	3013	52.51
20	A"	3201	2991	4.87
21	A"	3116	2911	56.43
22	A"	1564	1462	5.99
23	A"	1361	1272	0.31
24	A"	1309	1223	0.01
25	A"	1226	1146	1.79
26	A"	930	869	2.84
27	A"	787	736	0.31
28	A"	289	270	122.68
29	A"	246	230	5.64
30	A"	133	124	5.66

Unscaled Zero Point Vibrational Energy (zpe) 24614.2 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 22999.5 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=FULL/6-31G**

A	B	C
0.89196	0.12796	0.11931

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	-1.441	1.227	0.000
C2	0.000	0.736	0.000
C3	0.092	-0.774	0.000
O4	1.472	-1.123	0.000
H5	-1.485	2.314	0.000
H6	-1.976	0.873	0.880
H7	-1.976	0.873	-0.880
H8	0.530	1.110	0.876
H9	0.530	1.110	-0.876
H10	-0.419	-1.175	0.883
H11	-0.419	-1.175	-0.883
H12	1.531	-2.084	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5224	2.5206	3.7429	1.0874	1.0890	1.0890	2.1603	2.1603	2.7556	2.7556	4.4494
C2	1.5224		1.5130	2.3715	2.1662	2.1673	2.1673	1.0897	1.0897	2.1464	2.1464	3.2093
C3	2.5206	1.5130		1.4238	3.4667	2.7859	2.7859	2.1232	2.1232	1.0959	1.0959	1.9463
O4	3.7429	2.3715	1.4238		4.5336	4.0800	4.0800	2.5768	2.5768	2.0875	2.0875	0.9632
H5	1.0874	2.1662	3.4667	4.5336		1.7583	1.7583	2.5051	2.5051	3.7529	3.7529	5.3325
H6	1.0890	2.1673	2.7859	4.0800	1.7583		1.7601	2.5174	3.0691	2.5723	3.1185	4.6707
H7	1.0890	2.1673	2.7859	4.0800	1.7583	1.7601		3.0691	2.5174	3.1185	2.5723	4.6707
H8	2.1603	1.0897	2.1232	2.5768	2.5051	2.5174	3.0691		1.7510	2.4740	3.0353	3.4600
H9	2.1603	1.0897	2.1232	2.5768	2.5051	3.0691	2.5174	1.7510		3.0353	2.4740	3.4600
H10	2.7556	2.1464	1.0959	2.0875	3.7529	2.5723	3.1185	2.4740	3.0353		1.7659	2.3254
H11	2.7556	2.1464	1.0959	2.0875	3.7529	3.1185	2.5723	3.0353	2.4740	1.7659		2.3254
H12	4.4494	3.2093	1.9463	0.9632	5.3325	4.6707	4.6707	3.4600	3.4600	2.3254	2.3254

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	112.284	C1	C2	H8	110.496
C1	C2	H9	110.496	C2	C1	H5	111.105
C2	C1	H6	111.099	C2	C1	H7	111.099
C2	C3	O4	107.671	C2	C3	H10	109.683
C2	C3	H11	109.683	C3	C2	H8	108.228
C3	C2	H9	108.228	C3	O4	H12	107.680
O4	C3	H10	111.222	O4	C3	H11	111.222
H5	C1	H6	107.777	H5	C1	H7	107.777
H6	C1	H7	107.825	H8	C2	H9	106.921
H10	C3	H11	107.359

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	-193.769724
Energy at 298.15K
HF Energy	-193.127007
Nuclear repulsion energy	133.299859

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	3901	3646	23.31	101.14	0.30	0.46
2	A	3252	3039	18.21	36.48	0.74	0.85
3	A	3223	3012	38.33	48.62	0.66	0.79
4	A	3192	2983	19.28	71.56	0.75	0.86
5	A	3137	2931	48.52	95.27	0.07	0.13
6	A	3134	2928	27.71	87.27	0.04	0.07
7	A	3120	2916	36.44	75.90	0.70	0.82
8	A	3073	2871	58.80	88.49	0.12	0.21
9	A	1587	1483	2.75	6.36	0.68	0.81
10	A	1573	1470	6.02	9.20	0.75	0.86
11	A	1558	1456	6.10	20.07	0.75	0.86
12	A	1539	1438	2.06	16.61	0.75	0.86
13	A	1499	1401	7.02	2.29	0.46	0.63
14	A	1468	1372	2.72	3.02	0.75	0.85
15	A	1424	1330	1.89	1.03	0.74	0.85
16	A	1364	1274	14.76	15.65	0.73	0.84
17	A	1307	1221	0.84	8.29	0.75	0.85
18	A	1279	1195	45.11	6.21	0.73	0.84
19	A	1201	1122	7.64	1.62	0.43	0.60
20	A	1157	1081	9.17	3.80	0.54	0.70
21	A	1111	1038	41.31	3.12	0.68	0.81
22	A	1020	953	42.27	4.25	0.72	0.84
23	A	957	894	2.66	0.35	0.72	0.83
24	A	905	845	1.66	9.56	0.17	0.29
25	A	797	745	0.73	0.51	0.52	0.69
26	A	492	460	8.29	0.24	0.53	0.69
27	A	340	317	11.96	0.55	0.60	0.75
28	A	272	254	113.86	4.16	0.74	0.85
29	A	244	228	3.87	0.07	0.68	0.81
30	A	151	141	8.14	0.11	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 24637.6 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 23021.3 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
0.47678	0.17517	0.14681

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	-1.516	-0.520	0.130
C2	-0.633	0.646	-0.288
C3	0.764	0.552	0.288
O4	1.358	-0.642	-0.216
H5	-2.511	-0.433	-0.302
H6	-1.623	-0.553	1.214
H7	-1.079	-1.460	-0.194
H8	-0.550	0.683	-1.374
H9	-1.074	1.592	0.033
H10	0.710	0.531	1.383
H11	1.348	1.432	0.002
H12	2.228	-0.729	0.186

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5217	2.5246	2.8973	1.0880	1.0894	1.0859	2.1554	2.1596	2.7621	3.4690	3.7508
C2	1.5217		1.5138	2.3716	2.1667	2.1619	2.1547	1.0902	1.0914	2.1465	2.1510	3.2094
C3	2.5246	1.5138		1.4255	3.4707	2.7883	2.7709	2.1233	2.1266	1.0959	1.0948	1.9482
O4	2.8973	2.3716	1.4255		3.8753	3.3071	2.5707	2.5952	3.3105	2.0860	2.0854	0.9631
H5	1.0880	2.1667	3.4707	3.8753		1.7606	1.7649	2.4990	2.5058	3.7607	4.2976	4.7737
H6	1.0894	2.1619	2.7883	3.3071	1.7606		1.7609	3.0625	2.5089	2.5778	3.7734	3.9900
H7	1.0859	2.1547	2.7709	2.5707	1.7649	1.7609		2.5031	3.0597	3.1066	3.7810	3.4087
H8	2.1554	1.0902	2.1233	2.5952	2.4990	3.0625	2.5031		1.7549	3.0353	2.4614	3.4853
H9	2.1596	1.0914	2.1266	3.3105	2.5058	2.5089	3.0597	1.7549		2.4756	2.4274	4.0386
H10	2.7621	2.1465	1.0959	2.0860	3.7607	2.5778	3.1066	3.0353	2.4756		1.7685	2.3076
H11	3.4690	2.1510	1.0948	2.0854	4.2976	3.7734	3.7810	2.4614	2.4274	1.7685		2.3407
H12	3.7508	3.2094	1.9482	0.9631	4.7737	3.9900	3.4087	3.4853	4.0386	2.3076	2.3407

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	112.547	C1	C2	H8	110.127
C1	C2	H9	110.392	C2	C1	H5	111.160
C2	C1	H6	110.689	C2	C1	H7	110.330
C2	C3	O4	107.544	C2	C3	H10	109.631
C2	C3	H11	110.048	C3	C2	H8	108.152
C3	C2	H9	108.338	C3	O4	H12	107.724
O4	C3	H10	110.975	O4	C3	H11	110.992
H5	C1	H6	107.915	H5	C1	H7	108.554
H6	C1	H7	108.092	H8	C2	H9	107.103
H10	C3	H11	107.658

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)