CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C1	¹A
1	2	yes	CS	¹A^'

Conformer 1 (C1)

Jump to S1C2

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-193.103389
Energy at 298.15K	-193.109668
HF Energy	-193.103389
Nuclear repulsion energy	116.862770

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3929	3758	30.77
2	A	3234	3094	16.52
3	A	3173	3035	7.15
4	A	3144	3007	11.85
5	A	3027	2895	52.16
6	A	2983	2853	59.63
7	A	1746	1670	2.57
8	A	1525	1459	3.06
9	A	1486	1422	14.58
10	A	1433	1371	3.05
11	A	1321	1264	1.67
12	A	1299	1243	22.63
13	A	1260	1205	65.55
14	A	1173	1122	13.14
15	A	1103	1055	90.60
16	A	1044	998	12.58
17	A	984	941	14.35
18	A	969	927	44.37
19	A	927	886	2.33
20	A	663	634	6.04
21	A	461	440	3.81
22	A	335	321	10.33
23	A	256	245	126.87
24	A	119	114	1.51

Unscaled Zero Point Vibrational Energy (zpe) 18796.6 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 17978.9 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 wB97X-D/6-311G**

A	B	C
0.94771	0.14402	0.13796

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.589	0.411	0.339
C2	-0.675	-0.378	0.253
C3	-1.811	0.104	-0.242
O4	1.619	-0.280	-0.355
H5	0.407	1.409	-0.079
H6	0.838	0.532	1.408
H7	-0.652	-1.395	0.629
H8	-2.718	-0.490	-0.252
H9	-1.865	1.114	-0.635
H10	2.420	0.242	-0.334

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4921	2.4882	1.4208	1.0966	1.1046	2.2107	3.4781	2.7317	1.9577
C2	1.4921		1.3297	2.3749	2.1148	2.1096	1.0851	2.1079	2.1048	3.2101
C3	2.4882	1.3297		3.4532	2.5787	3.1501	2.0858	1.0842	1.0853	4.2339
O4	1.4208	2.3749	3.4532		2.0965	2.0918	2.7145	4.3432	3.7623	0.9561
H5	1.0966	2.1148	2.5787	2.0965		1.7788	3.0799	3.6610	2.3574	2.3400
H6	1.1046	2.1096	3.1501	2.0918	1.7788		2.5578	4.0557	3.4377	2.3705
H7	2.2107	1.0851	2.0858	2.7145	3.0799	2.5578		2.4220	3.0605	3.6116
H8	3.4781	2.1079	1.0842	4.3432	3.6610	4.0557	2.4220		1.8569	5.1902
H9	2.7317	2.1048	1.0853	3.7623	2.3574	3.4377	3.0605	1.8569		4.3823
H10	1.9577	3.2101	4.2339	0.9561	2.3400	2.3705	3.6116	5.1902	4.3823

picture of 2-Propen-1-ol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.608	C1	C2	H7	117.259
C1	O4	H10	109.338	C2	C1	O4	109.208
C2	C1	H5	108.592	C2	C1	H6	107.731
C2	C3	H8	121.332	C2	C3	H9	120.944
C3	C2	H7	119.130	O4	C1	H5	112.128
O4	C1	H6	111.232	H5	C1	H6	107.816
H8	C3	H9	117.717

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.015
2	C	-0.164
3	C	-0.230
4	O	-0.403
5	H	0.101
6	H	0.105
7	H	0.123
8	H	0.123
9	H	0.114
10	H	0.244

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.461	1.354	0.906	1.693
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.574	2.753	1.761
y	2.753	-24.442	-1.293
z	1.761	-1.293	-26.594

Traceless
	x	y	z
x	4.944	2.753	1.761
y	2.753	-0.858	-1.293
z	1.761	-1.293	-4.086

Polar
3z²-r²	-8.172
x²-y²	3.867
xy	2.753
xz	1.761
yz	-1.293

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.578	-0.181	0.792
y	-0.181	5.048	-0.436
z	0.792	-0.436	4.076

<r²> (average value of r²) Å²

<r²>	92.542
(<r²>)^1/2	9.620

Conformer 2 (CS)

Jump to S1C1

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-193.104605
Energy at 298.15K	-193.110877
HF Energy	-193.104605
Nuclear repulsion energy	119.135965

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3944	3772	40.47
2	A'	3260	3118	7.96
3	A'	3172	3034	9.26
4	A'	3155	3017	14.25
5	A'	2973	2844	64.50
6	A'	1745	1669	8.81
7	A'	1510	1445	9.28
8	A'	1472	1408	7.61
9	A'	1437	1375	2.69
10	A'	1327	1269	1.73
11	A'	1259	1204	87.71
12	A'	1167	1116	21.77
13	A'	1028	983	43.39
14	A'	902	863	3.54
15	A'	610	584	11.19
16	A'	287	274	4.33
17	A"	2998	2867	58.40
18	A"	1276	1220	0.10
19	A"	1047	1001	15.52
20	A"	1026	981	5.12
21	A"	964	922	54.92
22	A"	566	542	10.06
23	A"	250	239	78.07
24	A"	132	127	60.19

Unscaled Zero Point Vibrational Energy (zpe) 18753.1 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 17937.3 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 wB97X-D/6-311G**

A	B	C
0.57767	0.20207	0.15402

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.954	0.000
C2	0.951	-0.201	0.000
C3	0.590	-1.475	0.000
O4	-1.329	0.487	0.000
H5	0.213	1.574	0.885
H6	0.213	1.574	-0.885
H7	2.003	0.075	0.000
H8	1.330	-2.267	0.000
H9	-0.456	-1.761	0.000
H10	-1.916	1.241	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4960	2.5001	1.4083	1.1014	1.1014	2.1877	3.4854	2.7534	1.9372
C2	1.4960		1.3244	2.3809	2.1161	2.1161	1.0882	2.1009	2.1005	3.2087
C3	2.5001	1.3244		2.7446	3.1975	3.1975	2.0978	1.0844	1.0840	3.6955
O4	1.4083	2.3809	2.7446		2.0838	2.0838	3.3573	3.8288	2.4121	0.9554
H5	1.1014	2.1161	3.1975	2.0838		1.7701	2.4968	4.0972	3.5150	2.3298
H6	1.1014	2.1161	3.1975	2.0838	1.7701		2.4968	4.0972	3.5150	2.3298
H7	2.1877	1.0882	2.0978	3.3573	2.4968	2.4968		2.4368	3.0688	4.0889
H8	3.4854	2.1009	1.0844	3.8288	4.0972	4.0972	2.4368		1.8566	4.7799
H9	2.7534	2.1005	1.0840	2.4121	3.5150	3.5150	3.0688	1.8566		3.3384
H10	1.9372	3.2087	3.6955	0.9554	2.3298	2.3298	4.0889	4.7799	3.3384

picture of 2-Propen-1-ol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.743	C1	C2	H7	114.762
C1	O4	H10	108.561	C2	C1	O4	110.089
C2	C1	H5	108.147	C2	C1	H6	108.147
C2	C3	H8	121.103	C2	C3	H9	121.101
C3	C2	H7	120.495	O4	C1	H5	111.678
O4	C1	H6	111.678	H5	C1	H6	106.944
H8	C3	H9	117.796

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.028
2	C	-0.234
3	C	-0.210
4	O	-0.406
5	H	0.106
6	H	0.106
7	H	0.114
8	H	0.114
9	H	0.133
10	H	0.248

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.143	1.883	0.000	1.888
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.583	-2.493	0.000
y	-2.493	-21.066	0.000
z	0.000	0.000	-26.875

Traceless
	x	y	z
x	1.388	-2.493	0.000
y	-2.493	3.662	0.000
z	0.000	0.000	-5.050

Polar
3z²-r²	-10.100
x²-y²	-1.516
xy	-2.493
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.506	-0.041	0.000
y	-0.041	7.458	0.000
z	0.000	0.000	3.623

<r²> (average value of r²) Å²

<r²>	83.150
(<r²>)^1/2	9.119

All results from a given calculation for C₃H₆O (2-Propen-1-ol)

using model chemistry: wB97X-D/6-311G**

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

	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 C3H6O (2-Propen-1-ol)

using model chemistry: wB97X-D/6-311G**

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (2-Propen-1-ol)