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/cc-pVDZ

	hartrees
Energy at 0K	-193.068018
Energy at 298.15K	-193.074280
HF Energy	-193.068018
Nuclear repulsion energy	116.601445

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3930	3743	35.27
2	A	3259	3104	15.06
3	A	3198	3046	6.77
4	A	3166	3016	10.91
5	A	3055	2910	43.80
6	A	3005	2863	56.51
7	A	1751	1668	2.52
8	A	1532	1459	2.79
9	A	1485	1415	20.29
10	A	1431	1363	3.65
11	A	1324	1262	0.61
12	A	1296	1235	12.96
13	A	1247	1188	66.10
14	A	1172	1117	21.39
15	A	1101	1049	98.25
16	A	1035	986	13.69
17	A	984	937	17.24
18	A	972	926	50.42
19	A	927	884	2.35
20	A	662	630	6.61
21	A	459	437	3.92
22	A	337	321	11.82
23	A	251	239	143.21
24	A	115	110	1.81

Unscaled Zero Point Vibrational Energy (zpe) 18847.4 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 17954.0 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/cc-pVDZ

A	B	C
0.93745	0.14349	0.13770

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.589	0.408	0.343
C2	-0.677	-0.381	0.251
C3	-1.818	0.107	-0.242
O4	1.624	-0.275	-0.357
H5	0.413	1.410	-0.067
H6	0.846	0.520	1.412
H7	-0.655	-1.403	0.620
H8	-2.726	-0.487	-0.256
H9	-1.872	1.121	-0.630
H10	2.436	0.238	-0.342

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4952	2.4956	1.4237	1.0972	1.1054	2.2153	3.4864	2.7411	1.9766
C2	1.4952		1.3356	2.3825	2.1215	2.1165	1.0867	2.1140	2.1122	3.2286
C3	2.4956	1.3356		3.4652	2.5899	3.1628	2.0921	1.0855	1.0867	4.2568
O4	1.4237	2.3825	3.4652		2.0952	2.0896	2.7245	4.3569	3.7745	0.9600
H5	1.0972	2.1215	2.5899	2.0952		1.7803	3.0873	3.6733	2.3714	2.3537
H6	1.1054	2.1165	3.1628	2.0896	1.7803		2.5652	4.0694	3.4525	2.3843
H7	2.2153	1.0867	2.0921	2.7245	3.0873	2.5652		2.4287	3.0684	3.6294
H8	3.4864	2.1140	1.0855	4.3569	3.6733	4.0694	2.4287		1.8583	5.2133
H9	2.7411	2.1122	1.0867	3.7745	2.3714	3.4525	3.0684	1.8583		4.4067
H10	1.9766	3.2286	4.2568	0.9600	2.3537	2.3843	3.6294	5.2133	4.4067

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	123.575	C1	C2	H7	117.313
C1	O4	H10	110.528	C2	C1	O4	109.397
C2	C1	H5	108.877	C2	C1	H6	108.016
C2	C3	H8	121.318	C2	C3	H9	121.040
C3	C2	H7	119.108	O4	C1	H5	111.785
O4	C1	H6	110.805	H5	C1	H6	107.863
H8	C3	H9	117.635

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.244
2	C	0.013
3	C	-0.335
4	O	-0.527
5	H	0.133
6	H	0.140
7	H	0.165
8	H	0.155
9	H	0.147
10	H	0.354

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

	x	y	z	Total
	0.365	1.500	0.998	1.838
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.804	3.124	1.982
y	3.124	-24.829	-1.427
z	1.982	-1.427	-27.227

Traceless
	x	y	z
x	5.224	3.124	1.982
y	3.124	-0.813	-1.427
z	1.982	-1.427	-4.411

Polar
3z²-r²	-8.822
x²-y²	4.025
xy	3.124
xz	1.982
yz	-1.427

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

	x	y	z
x	7.913	-0.348	0.667
y	-0.348	5.460	-0.260
z	0.667	-0.260	4.996

<r²> (average value of r²) Å²

<r²>	93.090
(<r²>)^1/2	9.648

Conformer 2 (CS)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-193.068558
Energy at 298.15K	-193.074817
HF Energy	-193.068558
Nuclear repulsion energy	118.803888

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3945	3758	44.98
2	A'	3284	3128	7.21
3	A'	3193	3041	8.19
4	A'	3175	3025	14.96
5	A'	2995	2853	64.19
6	A'	1749	1666	9.80
7	A'	1507	1436	10.00
8	A'	1472	1402	9.55
9	A'	1439	1371	2.96
10	A'	1328	1265	1.84
11	A'	1243	1184	89.07
12	A'	1166	1111	19.77
13	A'	1029	981	48.15
14	A'	903	860	3.76
15	A'	609	580	11.87
16	A'	280	267	4.90
17	A"	3025	2881	44.41
18	A"	1274	1213	0.60
19	A"	1043	994	16.86
20	A"	1018	970	6.34
21	A"	967	921	62.67
22	A"	563	536	12.29
23	A"	249	237	97.14
24	A"	134	128	56.20

Unscaled Zero Point Vibrational Energy (zpe) 18795.2 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 17904.3 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/cc-pVDZ

A	B	C
0.57575	0.20048	0.15298

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.956	0.000
C2	0.952	-0.202	0.000
C3	0.596	-1.484	0.000
O4	-1.333	0.494	0.000
H5	0.207	1.578	0.886
H6	0.207	1.578	-0.886
H7	2.005	0.079	0.000
H8	1.343	-2.272	0.000
H9	-0.449	-1.779	0.000
H10	-1.935	1.242	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4992	2.5126	1.4112	1.1019	1.1019	2.1887	3.4969	2.7724	1.9556
C2	1.4992		1.3311	2.3892	2.1228	2.1228	1.0896	2.1070	2.1099	3.2276
C3	2.5126	1.3311		2.7639	3.2114	3.2114	2.1043	1.0858	1.0859	3.7199
O4	1.4112	2.3892	2.7639		2.0814	2.0814	3.3642	3.8496	2.4398	0.9593
H5	1.1019	2.1228	3.2114	2.0814		1.7723	2.5029	4.1106	3.5335	2.3421
H6	1.1019	2.1228	3.2114	2.0814	1.7723		2.5029	4.1106	3.5335	2.3421
H7	2.1887	1.0896	2.1043	3.3642	2.5029	2.5029		2.4420	3.0780	4.1078
H8	3.4969	2.1070	1.0858	3.8496	4.1106	4.1106	2.4420		1.8590	4.8057
H9	2.7724	2.1099	1.0859	2.4398	3.5335	3.5335	3.0780	1.8590		3.3669
H10	1.9556	3.2276	3.7199	0.9593	2.3421	2.3421	4.1078	4.8057	3.3669

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	125.068	C1	C2	H7	114.510
C1	O4	H10	109.699	C2	C1	O4	110.313
C2	C1	H5	108.429	C2	C1	H6	108.429
C2	C3	H8	120.989	C2	C3	H9	121.272
C3	C2	H7	120.422	O4	C1	H5	111.241
O4	C1	H6	111.241	H5	C1	H6	107.063
H8	C3	H9	117.739

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.236
2	C	-0.010
3	C	-0.314
4	O	-0.560
5	H	0.142
6	H	0.142
7	H	0.149
8	H	0.146
9	H	0.178
10	H	0.363

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

	x	y	z	Total
	0.282	1.970	0.000	1.990
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.044	-2.643	0.000
y	-2.643	-21.059	0.000
z	0.000	0.000	-27.555

Traceless
	x	y	z
x	1.263	-2.643	0.000
y	-2.643	4.241	0.000
z	0.000	0.000	-5.503

Polar
3z²-r²	-11.007
x²-y²	-1.985
xy	-2.643
xz	0.000
yz	0.000

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

	x	y	z
x	5.720	0.094	0.000
y	0.094	7.718	0.000
z	0.000	0.000	4.650

<r²> (average value of r²) Å²

<r²>	83.848
(<r²>)^1/2	9.157

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

using model chemistry: wB97X-D/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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