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-pVTZ

	hartrees
Energy at 0K	-193.124776
Energy at 298.15K	-193.131045
HF Energy	-193.124776
Nuclear repulsion energy	117.038789

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3915	3743	31.26
2	A	3239	3096	13.97
3	A	3177	3037	6.18
4	A	3149	3011	10.42
5	A	3036	2902	43.43
6	A	2993	2861	53.97
7	A	1744	1668	2.92
8	A	1532	1465	2.52
9	A	1486	1421	15.98
10	A	1435	1372	3.92
11	A	1327	1269	0.58
12	A	1300	1243	15.37
13	A	1254	1199	61.17
14	A	1176	1125	13.30
15	A	1098	1050	94.31
16	A	1044	998	10.47
17	A	989	946	22.68
18	A	978	935	34.77
19	A	927	886	1.72
20	A	666	637	6.29
21	A	461	440	3.20
22	A	338	323	9.97
23	A	238	228	115.57
24	A	121	116	1.54

Unscaled Zero Point Vibrational Energy (zpe) 18811.1 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 17983.5 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 wB97X-D/cc-pVTZ

A	B	C
0.94457	0.14449	0.13869

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.586	0.408	0.340
C2	-0.676	-0.378	0.252
C3	-1.808	0.105	-0.242
O4	1.618	-0.277	-0.354
H5	0.408	1.405	-0.073
H6	0.840	0.527	1.406
H7	-0.656	-1.395	0.624
H8	-2.714	-0.486	-0.254
H9	-1.858	1.114	-0.632
H10	2.421	0.240	-0.336

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4899	2.4826	1.4198	1.0936	1.1018	2.2082	3.4705	2.7234	1.9627
C2	1.4899		1.3265	2.3745	2.1118	2.1087	1.0828	2.1028	2.0990	3.2126
C3	2.4826	1.3265		3.4489	2.5742	3.1467	2.0803	1.0817	1.0827	4.2325
O4	1.4198	2.3745	3.4489		2.0914	2.0855	2.7160	4.3378	3.7541	0.9560
H5	1.0936	2.1118	2.5742	2.0914		1.7734	3.0753	3.6540	2.3514	2.3412
H6	1.1018	2.1087	3.1467	2.0855	1.7734		2.5575	4.0508	3.4313	2.3701
H7	2.2082	1.0828	2.0803	2.7160	3.0753	2.5575		2.4152	3.0524	3.6147
H8	3.4705	2.1028	1.0817	4.3378	3.6540	4.0508	2.4152		1.8533	5.1869
H9	2.7234	2.0990	1.0827	3.7541	2.3514	3.4313	3.0524	1.8533		4.3775
H10	1.9627	3.2126	4.2325	0.9560	2.3412	2.3701	3.6147	5.1869	4.3775

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	123.541	C1	C2	H7	117.389
C1	O4	H10	109.868	C2	C1	O4	109.366
C2	C1	H5	108.690	C2	C1	H6	107.972
C2	C3	H8	121.327	C2	C3	H9	120.874
C3	C2	H7	119.067	O4	C1	H5	111.978
O4	C1	H6	110.963	H5	C1	H6	107.759
H8	C3	H9	117.792

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.063
2	C	-0.092
3	C	-0.285
4	O	-0.325
5	H	0.046
6	H	0.050
7	H	0.128
8	H	0.115
9	H	0.112
10	H	0.187

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

	x	y	z	Total
	0.432	1.276	0.863	1.600
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.749	2.662	1.709
y	2.662	-24.516	-1.258
z	1.709	-1.258	-26.604

Traceless
	x	y	z
x	4.811	2.662	1.709
y	2.662	-0.840	-1.258
z	1.709	-1.258	-3.971

Polar
3z²-r²	-7.943
x²-y²	3.768
xy	2.662
xz	1.709
yz	-1.258

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

	x	y	z
x	7.926	-0.184	0.708
y	-0.184	5.416	-0.359
z	0.708	-0.359	4.597

<r²> (average value of r²) Å²

<r²>	92.314
(<r²>)^1/2	9.608

Conformer 2 (CS)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-193.125741
Energy at 298.15K	-193.132000
HF Energy	-193.125741
Nuclear repulsion energy	119.207939

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3930	3757	40.10
2	A'	3263	3119	6.67
3	A'	3177	3037	7.48
4	A'	3161	3022	12.98
5	A'	2983	2852	59.67
6	A'	1743	1666	9.71
7	A'	1503	1437	10.04
8	A'	1474	1409	9.79
9	A'	1443	1379	1.52
10	A'	1329	1270	1.62
11	A'	1252	1197	78.15
12	A'	1166	1115	24.97
13	A'	1026	981	42.34
14	A'	900	861	3.57
15	A'	609	582	11.35
16	A'	275	263	3.67
17	A"	3007	2874	45.02
18	A"	1276	1219	0.12
19	A"	1049	1003	11.91
20	A"	1025	980	2.39
21	A"	971	928	54.36
22	A"	567	542	9.61
23	A"	243	232	74.70
24	A"	135	129	49.11

Unscaled Zero Point Vibrational Energy (zpe) 18751.9 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 17926.8 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-pVTZ

A	B	C
0.58227	0.20109	0.15374

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.951	0.000
C2	0.948	-0.204	0.000
C3	0.595	-1.477	0.000
O4	-1.331	0.495	0.000
H5	0.212	1.570	0.882
H6	0.212	1.570	-0.882
H7	1.997	0.073	0.000
H8	1.340	-2.262	0.000
H9	-0.446	-1.772	0.000
H10	-1.919	1.248	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4943	2.5002	1.4074	1.0983	1.0983	2.1816	3.4807	2.7590	1.9415
C2	1.4943		1.3214	2.3839	2.1137	2.1137	1.0852	2.0943	2.0976	3.2133
C3	2.5002	1.3214		2.7564	3.1958	3.1958	2.0907	1.0816	1.0815	3.7072
O4	1.4074	2.3839	2.7564		2.0779	2.0779	3.3550	3.8379	2.4329	0.9552
H5	1.0983	2.1137	3.1958	2.0779		1.7638	2.4911	4.0905	3.5185	2.3287
H6	1.0983	2.1137	3.1958	2.0779	1.7638		2.4911	4.0905	3.5185	2.3287
H7	2.1816	1.0852	2.0907	3.3550	2.4911	2.4911		2.4254	3.0614	4.0882
H8	3.4807	2.0943	1.0816	3.8379	4.0905	4.0905	2.4254		1.8517	4.7887
H9	2.7590	2.0976	1.0815	2.4329	3.5185	3.5185	3.0614	1.8517		3.3593
H10	1.9415	3.2133	3.7072	0.9552	2.3287	2.3287	4.0882	4.7887	3.3593

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	125.122	C1	C2	H7	114.572
C1	O4	H10	109.020	C2	C1	O4	110.440
C2	C1	H5	108.260	C2	C1	H6	108.260
C2	C3	H8	120.954	C2	C3	H9	121.292
C3	C2	H7	120.306	O4	C1	H5	111.449
O4	C1	H6	111.449	H5	C1	H6	106.829
H8	C3	H9	117.754

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.089
2	C	-0.131
3	C	-0.293
4	O	-0.314
5	H	0.047
6	H	0.047
7	H	0.125
8	H	0.111
9	H	0.132
10	H	0.186

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

	x	y	z	Total
	0.152	1.810	0.000	1.816
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.731	-2.391	0.000
y	-2.391	-21.226	0.000
z	0.000	0.000	-26.914

Traceless
	x	y	z
x	1.339	-2.391	0.000
y	-2.391	3.597	0.000
z	0.000	0.000	-4.936

Polar
3z²-r²	-9.871
x²-y²	-1.505
xy	-2.391
xz	0.000
yz	0.000

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

	x	y	z
x	5.892	-0.102	0.000
y	-0.102	7.762	0.000
z	0.000	0.000	4.172

<r²> (average value of r²) Å²

<r²>	83.314
(<r²>)^1/2	9.128

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

using model chemistry: wB97X-D/cc-pVTZ

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-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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