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 B97D3/cc-pVTZ

	hartrees
Energy at 0K	-193.072841
Energy at 298.15K	-193.078952
HF Energy	-193.072841
Nuclear repulsion energy	116.222678

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3752	3700	14.31
2	A	3166	3122	20.54
3	A	3094	3050	8.38
4	A	3080	3036	16.79
5	A	2941	2900	52.49
6	A	2903	2863	62.64
7	A	1672	1649	2.58
8	A	1475	1455	1.28
9	A	1439	1419	11.65
10	A	1393	1373	5.87
11	A	1291	1273	0.39
12	A	1253	1235	27.33
13	A	1206	1189	39.65
14	A	1140	1124	7.76
15	A	1011	997	42.40
16	A	1004	990	71.83
17	A	944	931	12.89
18	A	924	911	36.68
19	A	900	887	0.88
20	A	638	629	6.01
21	A	439	433	3.29
22	A	326	322	8.62
23	A	219	216	103.69
24	A	109	108	2.35

Unscaled Zero Point Vibrational Energy (zpe) 18159.6 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 17905.4 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 B97D3/cc-pVTZ

A	B	C
0.92547	0.14255	0.13711

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.584	0.453	0.285
C2	-0.672	-0.360	0.255
C3	-1.838	0.075	-0.219
O4	1.634	-0.299	-0.342
H5	0.421	1.416	-0.224
H6	0.847	0.671	1.335
H7	-0.585	-1.364	0.669
H8	-2.732	-0.541	-0.190
H9	-1.940	1.069	-0.649
H10	2.469	0.136	-0.133

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4967	2.5028	1.4363	1.1015	1.1036	2.1952	3.4945	2.7611	1.9569
C2	1.4967		1.3321	2.3829	2.1398	2.1296	1.0896	2.1155	2.1142	3.2036
C3	2.5028	1.3321		3.4945	2.6268	3.1589	2.1049	1.0862	1.0882	4.3085
O4	1.4363	2.3829	3.4945		2.1047	2.0912	2.6613	4.3754	3.8395	0.9646
H5	1.1015	2.1398	2.6268	2.1047		1.7801	3.0888	3.7110	2.4235	2.4175
H6	1.1036	2.1296	3.1589	2.0912	1.7801		2.5759	4.0748	3.4444	2.2523
H7	2.1952	1.0896	2.1049	2.6613	3.0888	2.5759		2.4545	3.0817	3.4962
H8	3.4945	2.1155	1.0862	4.3754	3.7110	4.0748	2.4545		1.8527	5.2453
H9	2.7611	2.1142	1.0882	3.8395	2.4235	3.4444	3.0817	1.8527		4.5363
H10	1.9569	3.2036	4.3085	0.9646	2.4175	2.2523	3.4962	5.2453	4.5363

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	123.553	C1	C2	H7	117.363
C1	O4	H10	109.592	C2	C1	O4	109.691
C2	C1	H5	108.516	C2	C1	H6	107.892
C2	C3	H8	121.422	C2	C3	H9	120.841
C3	C2	H7	119.079	O4	C1	H5	112.444
O4	C1	H6	110.563	H5	C1	H6	107.597
H8	C3	H9	117.719

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.053
2	C	-0.063
3	C	-0.247
4	O	-0.325
5	H	0.042
6	H	0.046
7	H	0.101
8	H	0.104
9	H	0.096
10	H	0.192

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

	x	y	z	Total
	0.403	1.185	0.899	1.541
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.056	2.503	1.816
y	2.503	-24.773	-1.168
z	1.816	-1.168	-26.665

Traceless
	x	y	z
x	4.663	2.503	1.816
y	2.503	-0.913	-1.168
z	1.816	-1.168	-3.750

Polar
3z²-r²	-7.501
x²-y²	3.717
xy	2.503
xz	1.816
yz	-1.168

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

	x	y	z
x	8.408	-0.110	0.741
y	-0.110	5.616	-0.375
z	0.741	-0.375	4.747

<r²> (average value of r²) Å²

<r²>	93.437
(<r²>)^1/2	9.666

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-193.073568
Energy at 298.15K	-193.079732
HF Energy	-193.073568
Nuclear repulsion energy	118.328088

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3764	3711	24.59
2	A'	3185	3141	10.27
3	A'	3101	3058	9.50
4	A'	3084	3041	18.48
5	A'	2885	2844	72.53
6	A'	1674	1651	11.03
7	A'	1470	1450	7.89
8	A'	1432	1412	9.24
9	A'	1407	1388	1.96
10	A'	1300	1282	0.96
11	A'	1215	1198	61.85
12	A'	1114	1098	21.36
13	A'	981	967	58.15
14	A'	869	857	2.32
15	A'	592	583	11.41
16	A'	274	270	3.36
17	A"	2896	2856	56.60
18	A"	1228	1211	0.37
19	A"	1016	1002	12.93
20	A"	1003	989	8.25
21	A"	919	906	37.30
22	A"	550	542	10.48
23	A"	233	230	41.86
24	A"	133	131	71.08

Unscaled Zero Point Vibrational Energy (zpe) 18162.5 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 17908.2 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 B97D3/cc-pVTZ

A	B	C
0.57494	0.19758	0.15121

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.952	0.000
C2	0.952	-0.203	0.000
C3	0.609	-1.490	0.000
O4	-1.350	0.499	0.000
H5	0.208	1.582	0.885
H6	0.208	1.582	-0.885
H7	2.004	0.085	0.000
H8	1.364	-2.271	0.000
H9	-0.433	-1.794	0.000
H10	-1.920	1.275	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4975	2.5173	1.4240	1.1057	1.1057	2.1833	3.5002	2.7807	1.9473
C2	1.4975		1.3316	2.4066	2.1266	2.1266	1.0903	2.1083	2.1091	3.2308
C3	2.5173	1.3316		2.7915	3.2216	3.2216	2.1036	1.0860	1.0852	3.7479
O4	1.4240	2.4066	2.7915		2.0938	2.0938	3.3788	3.8775	2.4697	0.9638
H5	1.1057	2.1266	3.2216	2.0938		1.7700	2.4991	4.1184	3.5484	2.3257
H6	1.1057	2.1266	3.2216	2.0938	1.7700		2.4991	4.1184	3.5484	2.3257
H7	2.1833	1.0903	2.1036	3.3788	2.4991	2.4991		2.4414	3.0767	4.1006
H8	3.5002	2.1083	1.0860	3.8775	4.1184	4.1184	2.4414		1.8584	4.8336
H9	2.7807	2.1091	1.0852	2.4697	3.5484	3.5484	3.0767	1.8584		3.4114
H10	1.9473	3.2308	3.7479	0.9638	2.3257	2.3257	4.1006	4.8336	3.4114

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	125.460	C1	C2	H7	114.204
C1	O4	H10	108.744	C2	C1	O4	110.923
C2	C1	H5	108.173	C2	C1	H6	108.173
C2	C3	H8	121.102	C2	C3	H9	121.448
C3	C2	H7	120.336	O4	C1	H5	111.519
O4	C1	H6	111.519	H5	C1	H6	106.337
H8	C3	H9	117.450

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.076
2	C	-0.105
3	C	-0.255
4	O	-0.308
5	H	0.044
6	H	0.044
7	H	0.101
8	H	0.099
9	H	0.113
10	H	0.190

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

	x	y	z	Total
	0.126	1.769	0.000	1.773
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.018	-2.348	0.000
y	-2.348	-21.539	0.000
z	0.000	0.000	-26.981

Traceless
	x	y	z
x	1.242	-2.348	0.000
y	-2.348	3.461	0.000
z	0.000	0.000	-4.703

Polar
3z²-r²	-9.405
x²-y²	-1.479
xy	-2.348
xz	0.000
yz	0.000

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

	x	y	z
x	6.193	-0.209	0.000
y	-0.209	8.106	0.000
z	0.000	0.000	4.279

<r²> (average value of r²) Å²

<r²>	84.553
(<r²>)^1/2	9.195

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

using model chemistry: B97D3/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: B97D3/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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