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 HF/Def2TZVPP

	hartrees
Energy at 0K	-192.005409
Energy at 298.15K	-192.011862
HF Energy	-192.005409
Nuclear repulsion energy	117.668688

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4181	3790	59.33
2	A	3362	3047	19.12
3	A	3302	2993	6.43
4	A	3279	2972	14.44
5	A	3174	2877	49.19
6	A	3132	2839	64.42
7	A	1851	1678	3.10
8	A	1641	1488	1.04
9	A	1600	1450	24.19
10	A	1543	1399	6.57
11	A	1420	1287	0.66
12	A	1385	1256	11.99
13	A	1341	1216	101.23
14	A	1255	1137	25.16
15	A	1175	1065	90.78
16	A	1134	1028	4.89
17	A	1079	978	65.95
18	A	1049	950	4.57
19	A	979	887	2.97
20	A	711	644	6.28
21	A	479	434	3.53
22	A	362	328	11.80
23	A	266	241	130.71
24	A	124	113	1.46

Unscaled Zero Point Vibrational Energy (zpe) 19911.5 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 18047.7 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 HF/Def2TZVPP

A	B	C
0.96004	0.14539	0.13948

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.591	0.407	0.341
C2	-0.682	-0.372	0.254
C3	-1.803	0.105	-0.241
O4	1.611	-0.278	-0.352
H5	0.433	1.391	-0.083
H6	0.846	0.535	1.396
H7	-0.668	-1.377	0.632
H8	-2.701	-0.482	-0.255
H9	-1.853	1.099	-0.643
H10	2.410	0.216	-0.350

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4950	2.4827	1.4111	1.0831	1.0930	2.2031	3.4624	2.7241	1.9546
C2	1.4950		1.3154	2.3737	2.1128	2.1117	1.0740	2.0859	2.0833	3.2043
C3	2.4827	1.3154		3.4378	2.5843	3.1438	2.0611	1.0731	1.0735	4.2157
O4	1.4111	2.3737	3.4378		2.0614	2.0747	2.7148	4.3186	3.7394	0.9390
H5	1.0831	2.1128	2.5843	2.0614		1.7586	3.0636	3.6553	2.3712	2.3154
H6	1.0930	2.1117	3.1438	2.0747	1.7586		2.5552	4.0428	3.4293	2.3658
H7	2.2031	1.0740	2.0611	2.7148	3.0636	2.5552		2.3926	3.0269	3.6017
H8	3.4624	2.0859	1.0731	4.3186	3.6553	4.0428	2.3926		1.8359	5.1594
H9	2.7241	2.0833	1.0735	3.7394	2.3712	3.4293	3.0269	1.8359		4.3630
H10	1.9546	3.2043	4.2157	0.9390	2.3154	2.3658	3.6017	5.1594	4.3630

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	123.984	C1	C2	H7	117.143
C1	O4	H10	110.953	C2	C1	O4	109.501
C2	C1	H5	109.026	C2	C1	H6	108.359
C2	C3	H8	121.357	C2	C3	H9	121.068
C3	C2	H7	118.870	O4	C1	H5	110.798
O4	C1	H6	111.261	H5	C1	H6	107.828
H8	C3	H9	117.574

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.186
2	C	-0.100
3	C	-0.154
4	O	-0.405
5	H	0.039
6	H	0.038
7	H	0.070
8	H	0.072
9	H	0.055
10	H	0.199

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

	x	y	z	Total
	0.425	1.405	0.846	1.694
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.980	2.861	1.707
y	2.861	-24.730	-1.428
z	1.707	-1.428	-26.997

Traceless
	x	y	z
x	4.883	2.861	1.707
y	2.861	-0.741	-1.428
z	1.707	-1.428	-4.142

Polar
3z²-r²	-8.284
x²-y²	3.750
xy	2.861
xz	1.707
yz	-1.428

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

	x	y	z
x	7.752	-0.328	0.683
y	-0.328	5.240	-0.269
z	0.683	-0.269	4.765

<r²> (average value of r²) Å²

<r²>	91.951
(<r²>)^1/2	9.589

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-192.005627
Energy at 298.15K	-192.012139
HF Energy	-192.005627
Nuclear repulsion energy	119.669374

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4191	3799	67.97
2	A'	3383	3067	8.34
3	A'	3302	2993	11.96
4	A'	3282	2975	17.24
5	A'	3122	2830	71.98
6	A'	1851	1678	8.26
7	A'	1635	1482	4.89
8	A'	1596	1446	21.52
9	A'	1559	1413	2.68
10	A'	1427	1294	2.11
11	A'	1342	1217	112.02
12	A'	1235	1119	14.29
13	A'	1104	1001	42.90
14	A'	938	851	2.82
15	A'	646	586	14.66
16	A'	299	271	4.08
17	A"	3137	2844	59.87
18	A"	1381	1252	0.01
19	A"	1159	1050	17.96
20	A"	1110	1006	6.07
21	A"	1081	980	60.06
22	A"	622	564	9.56
23	A"	260	236	85.62
24	A"	171	155	54.42

Unscaled Zero Point Vibrational Energy (zpe) 19917.0 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 18052.8 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 HF/Def2TZVPP

A	B	C
0.59474	0.19978	0.15376

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.947	0.000
C2	0.943	-0.217	0.000
C3	0.597	-1.483	0.000
O4	-1.329	0.516	0.000
H5	0.205	1.561	0.875
H6	0.205	1.561	-0.875
H7	1.985	0.055	0.000
H8	1.341	-2.257	0.000
H9	-0.432	-1.785	0.000
H10	-1.906	1.255	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4975	2.5024	1.3972	1.0885	1.0885	2.1759	3.4729	2.7653	1.9311
C2	1.4975		1.3129	2.3869	2.1146	2.1146	1.0768	2.0784	2.0849	3.2068
C3	2.5024	1.3129		2.7761	3.1921	3.1921	2.0716	1.0734	1.0718	3.7103
O4	1.3972	2.3869	2.7761		2.0518	2.0518	3.3456	3.8495	2.4694	0.9380
H5	1.0885	2.1146	3.1921	2.0518		1.7497	2.4907	4.0785	3.5164	2.3053
H6	1.0885	2.1146	3.1921	2.0518	1.7497		2.4907	4.0785	3.5164	2.3053
H7	2.1759	1.0768	2.0716	3.3456	2.4907	2.4907		2.3991	3.0367	4.0719
H8	3.4729	2.0784	1.0734	3.8495	4.0785	4.0785	2.3991		1.8350	4.7835
H9	2.7653	2.0849	1.0718	2.4694	3.5164	3.5164	3.0367	1.8350		3.3787
H10	1.9311	3.2068	3.7103	0.9380	2.3053	2.3053	4.0719	4.7835	3.3787

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	125.721	C1	C2	H7	114.407
C1	O4	H10	110.019	C2	C1	O4	111.051
C2	C1	H5	108.687	C2	C1	H6	108.687
C2	C3	H8	120.808	C2	C3	H9	121.593
C3	C2	H7	119.873	O4	C1	H5	110.660
O4	C1	H6	110.660	H5	C1	H6	106.976
H8	C3	H9	117.599

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.214
2	C	-0.125
3	C	-0.169
4	O	-0.403
5	H	0.038
6	H	0.038
7	H	0.062
8	H	0.070
9	H	0.082
10	H	0.193

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

	x	y	z	Total
	0.247	1.831	0.000	1.847
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.113	-2.387	0.000
y	-2.387	-21.187	0.000
z	0.000	0.000	-27.320

Traceless
	x	y	z
x	1.141	-2.387	0.000
y	-2.387	4.029	0.000
z	0.000	0.000	-5.170

Polar
3z²-r²	-10.340
x²-y²	-1.926
xy	-2.387
xz	0.000
yz	0.000

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

	x	y	z
x	5.595	0.028	0.000
y	0.028	7.611	0.000
z	0.000	0.000	4.398

<r²> (average value of r²) Å²

<r²>	83.377
(<r²>)^1/2	9.131

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

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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