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 B97D3/6-311G**

	hartrees
Energy at 0K	-193.051216
Energy at 298.15K	-193.057345
HF Energy	-193.051216
Nuclear repulsion energy	116.068374

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 B97D3/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3764	3710	12.90
2	A	3163	3118	24.69
3	A	3093	3048	10.28
4	A	3076	3032	19.09
5	A	2932	2890	63.11
6	A	2893	2852	70.75
7	A	1673	1649	2.28
8	A	1476	1455	1.59
9	A	1440	1420	11.70
10	A	1395	1375	3.33
11	A	1286	1267	1.19
12	A	1257	1239	35.36
13	A	1211	1193	40.38
14	A	1139	1122	7.61
15	A	1016	1001	67.05
16	A	1006	991	49.45
17	A	942	929	8.43
18	A	915	902	40.20
19	A	899	886	1.53
20	A	636	627	5.94
21	A	441	434	3.72
22	A	325	320	9.01
23	A	235	232	112.96
24	A	111	110	2.27

Unscaled Zero Point Vibrational Energy (zpe) 18160.4 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 17900.7 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 B97D3/6-311G**

A	B	C
0.92735	0.14214	0.13649

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

Geometric Data calculated at B97D3/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.587	0.458	0.279
C2	-0.670	-0.360	0.253
C3	-1.844	0.073	-0.215
O4	1.637	-0.302	-0.339
H5	0.420	1.419	-0.239
H6	0.842	0.683	1.331
H7	-0.574	-1.366	0.665
H8	-2.737	-0.548	-0.183
H9	-1.953	1.069	-0.644
H10	2.468	0.137	-0.122

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4996	2.5098	1.4359	1.1043	1.1066	2.1958	3.5029	2.7705	1.9500
C2	1.4996		1.3352	2.3829	2.1435	2.1302	1.0915	2.1201	2.1192	3.1996
C3	2.5098	1.3352		3.5031	2.6340	3.1588	2.1110	1.0882	1.0903	4.3133
O4	1.4359	2.3829	3.5031		2.1099	2.0958	2.6512	4.3834	3.8550	0.9647
H5	1.1043	2.1435	2.6340	2.1099		1.7850	3.0919	3.7201	2.4328	2.4186
H6	1.1066	2.1302	3.1588	2.0958	1.7850		2.5781	4.0764	3.4447	2.2479
H7	2.1958	1.0915	2.1110	2.6512	3.0919	2.5781		2.4625	3.0894	3.4832
H8	3.5029	2.1201	1.0882	4.3834	3.7201	4.0764	2.4625		1.8557	5.2500
H9	2.7705	2.1192	1.0903	3.8550	2.4328	3.4447	3.0894	1.8557		4.5482
H10	1.9500	3.1996	4.3133	0.9647	2.4186	2.2479	3.4832	5.2500	4.5482

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	123.613	C1	C2	H7	117.231
C1	O4	H10	108.991	C2	C1	O4	109.522
C2	C1	H5	108.431	C2	C1	H6	107.649
C2	C3	H8	121.430	C2	C3	H9	120.897
C3	C2	H7	119.153	O4	C1	H5	112.642
O4	C1	H6	110.803	H5	C1	H6	107.634
H8	C3	H9	117.655

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.006
2	C	-0.136
3	C	-0.205
4	O	-0.391
5	H	0.093
6	H	0.098
7	H	0.101
8	H	0.111
9	H	0.100
10	H	0.235

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

	x	y	z	Total
	0.435	1.257	0.945	1.631
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.806	2.576	1.877
y	2.576	-24.640	-1.207
z	1.877	-1.207	-26.597

Traceless
	x	y	z
x	4.813	2.576	1.877
y	2.576	-0.939	-1.207
z	1.877	-1.207	-3.874

Polar
3z²-r²	-7.747
x²-y²	3.834
xy	2.576
xz	1.877
yz	-1.207

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

	x	y	z
x	8.034	-0.107	0.822
y	-0.107	5.233	-0.447
z	0.822	-0.447	4.223

<r²> (average value of r²) Å²

<r²>	93.590
(<r²>)^1/2	9.674

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B97D3/6-311G**

	hartrees
Energy at 0K	-193.052124
Energy at 298.15K	-193.058290
HF Energy	-193.052124
Nuclear repulsion energy	118.263538

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 B97D3/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3777	3723	23.63
2	A'	3185	3140	12.46
3	A'	3099	3054	11.55
4	A'	3080	3036	21.30
5	A'	2875	2834	79.66
6	A'	1675	1651	10.50
7	A'	1475	1454	7.87
8	A'	1431	1410	7.42
9	A'	1404	1384	1.92
10	A'	1297	1279	1.11
11	A'	1222	1204	70.16
12	A'	1114	1098	20.16
13	A'	982	968	58.42
14	A'	871	859	2.01
15	A'	592	584	11.12
16	A'	280	276	3.84
17	A"	2887	2846	72.61
18	A"	1228	1210	0.36
19	A"	1012	998	12.24
20	A"	1001	986	13.64
21	A"	910	897	38.96
22	A"	547	539	11.07
23	A"	243	239	53.64
24	A"	128	126	71.76

Unscaled Zero Point Vibrational Energy (zpe) 18156.9 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 17897.2 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 B97D3/6-311G**

A	B	C
0.57078	0.19845	0.15145

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

Geometric Data calculated at B97D3/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.955	0.000
C2	0.956	-0.202	0.000
C3	0.603	-1.489	0.000
O4	-1.347	0.494	0.000
H5	0.211	1.584	0.888
H6	0.211	1.584	-0.888
H7	2.010	0.083	0.000
H8	1.352	-2.279	0.000
H9	-0.444	-1.782	0.000
H10	-1.916	1.272	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5009	2.5175	1.4241	1.1084	1.1084	2.1915	3.5050	2.7725	1.9419
C2	1.5009		1.3345	2.4061	2.1296	2.1296	1.0924	2.1141	2.1105	3.2281
C3	2.5175	1.3345		2.7813	3.2231	3.2231	2.1100	1.0881	1.0869	3.7376
O4	1.4241	2.4061	2.7813		2.0988	2.0988	3.3828	3.8693	2.4484	0.9639
H5	1.1084	2.1296	3.2231	2.0988		1.7757	2.5063	4.1248	3.5421	2.3254
H6	1.1084	2.1296	3.2231	2.0988	1.7757		2.5063	4.1248	3.5421	2.3254
H7	2.1915	1.0924	2.1100	3.3828	2.5063	2.5063		2.4520	3.0822	4.1025
H8	3.5050	2.1141	1.0881	3.8693	4.1248	4.1248	2.4520		1.8629	4.8256
H9	2.7725	2.1105	1.0869	2.4484	3.5421	3.5421	3.0822	1.8629		3.3903
H10	1.9419	3.2281	3.7376	0.9639	2.3254	2.3254	4.1025	4.8256	3.3903

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	125.114	C1	C2	H7	114.387
C1	O4	H10	108.205	C2	C1	O4	110.605
C2	C1	H5	108.040	C2	C1	H6	108.040
C2	C3	H8	121.225	C2	C3	H9	121.264
C3	C2	H7	120.499	O4	C1	H5	111.764
O4	C1	H6	111.764	H5	C1	H6	106.425
H8	C3	H9	117.512

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.035
2	C	-0.208
3	C	-0.185
4	O	-0.392
5	H	0.099
6	H	0.099
7	H	0.095
8	H	0.101
9	H	0.116
10	H	0.239

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

	x	y	z	Total
	0.124	1.843	0.000	1.847
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.820	-2.444	0.000
y	-2.444	-21.293	0.000
z	0.000	0.000	-26.889

Traceless
	x	y	z
x	1.271	-2.444	0.000
y	-2.444	3.561	0.000
z	0.000	0.000	-4.832

Polar
3z²-r²	-9.664
x²-y²	-1.527
xy	-2.444
xz	0.000
yz	0.000

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

	x	y	z
x	5.790	-0.150	0.000
y	-0.150	7.772	0.000
z	0.000	0.000	3.720

<r²> (average value of r²) Å²

<r²>	84.357
(<r²>)^1/2	9.185

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

using model chemistry: B97D3/6-311G**

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: B97D3/6-311G**

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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