CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A
1	2	no	C2V	¹A₁
1	3	no	C1	¹A

Conformer 1 (C2)

Jump to S1C2 S1C3

Energy calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-317.548085
Energy at 298.15K
HF Energy	-317.188752
Nuclear repulsion energy	187.566528

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 B2PLYP=FULLultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3135	3007	23.15	40.66	0.72	0.84
2	A	3084	2958	3.91	270.86	0.01	0.03
3	A	3059	2934	6.71	92.74	0.14	0.24
4	A	1532	1469	0.47	7.35	0.73	0.84
5	A	1471	1411	8.43	4.20	0.74	0.85
6	A	1440	1381	6.99	0.80	0.08	0.15
7	A	1324	1270	0.85	10.00	0.61	0.76
8	A	1251	1200	0.91	3.72	0.58	0.73
9	A	1130	1084	15.67	1.36	0.75	0.86
10	A	999	958	53.21	4.57	0.63	0.77
11	A	879	843	0.35	11.54	0.06	0.11
12	A	533	511	3.20	0.57	0.64	0.78
13	A	245	235	4.45	0.38	0.17	0.29
14	A	83	80	4.31	0.10	0.72	0.84
15	B	3135	3007	19.49	39.42	0.75	0.86
16	B	3103	2976	28.57	57.02	0.75	0.86
17	B	3080	2954	44.02	41.13	0.75	0.86
18	B	1530	1467	5.01	0.17	0.75	0.86
19	B	1422	1363	9.38	0.06	0.75	0.86
20	B	1402	1345	2.64	0.39	0.75	0.86
21	B	1264	1213	6.25	0.51	0.75	0.86
22	B	1129	1083	9.99	0.80	0.75	0.86
23	B	1078	1034	106.86	2.91	0.75	0.86
24	B	963	924	41.68	2.77	0.75	0.86
25	B	787	755	3.79	0.93	0.75	0.86
26	B	418	401	8.36	0.27	0.75	0.86
27	B	175	168	10.02	0.11	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 19825.1 cm^-1
Scaled (by 0.9591) Zero Point Vibrational Energy (zpe) 19014.2 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 B2PLYP=FULLultrafine/aug-cc-pVTZ

A	B	C
0.31393	0.09575	0.09059

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

Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.959
C2	0.000	1.261	0.127
C3	0.000	-1.261	0.127
F4	1.193	1.341	-0.600
F5	-1.193	-1.341	-0.600
H6	0.880	-0.006	1.603
H7	-0.880	0.006	1.603
H8	-0.817	1.266	-0.591
H9	-0.057	2.149	0.753
H10	0.817	-1.266	-0.591
H11	0.057	-2.149	0.753

Atom - Atom Distances (Å)

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5104	1.5104	2.3778	2.3778	1.0909	1.0909	2.1616	2.1594	2.1616	2.1594
C2	1.5104		2.5212	1.3997	2.9535	2.1350	2.1283	1.0876	1.0880	2.7508	3.4668
C3	1.5104	2.5212		2.9535	1.3997	2.1283	2.1350	2.7508	3.4668	1.0876	1.0880
F4	2.3778	1.3997	2.9535		3.5907	2.6018	3.3075	2.0115	2.0115	2.6345	3.9118
F5	2.3778	2.9535	1.3997	3.5907		3.3075	2.6018	2.6345	3.9118	2.0115	2.0115
H6	1.0909	2.1350	2.1283	2.6018	3.3075		1.7601	3.0517	2.4988	2.5317	2.4482
H7	1.0909	2.1283	2.1350	3.3075	2.6018	1.7601		2.5317	2.4482	3.0517	2.4988
H8	2.1616	1.0876	2.7508	2.0115	2.6345	3.0517	2.5317		1.7782	3.0133	3.7724
H9	2.1594	1.0880	3.4668	2.0115	3.9118	2.4988	2.4482	1.7782		3.7724	4.2991
H10	2.1616	2.7508	1.0876	2.6345	2.0115	2.5317	3.0517	3.0133	3.7724		1.7782
H11	2.1594	3.4668	1.0880	3.9118	2.0115	2.4482	2.4988	3.7724	4.2991	1.7782

picture of 1,3-difluoropropane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.534	C1	C2	H8	111.580
C1	C2	H9	111.379	C1	C3	F5	109.534
C1	C3	H10	111.580	C1	C3	H11	111.379
C2	C1	C3	113.156	C2	C1	H6	109.255
C2	C1	H7	108.736	C3	C1	H6	108.736
C3	C1	H7	109.255	F4	C2	H8	107.275
F4	C2	H9	107.256	F5	C3	H10	107.275
F5	C3	H11	107.256	H6	C1	H7	107.552
H8	C2	H9	109.638	H10	C3	H11	109.638

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.390
2	C	-0.140
3	C	-0.140
4	F	-0.451
5	F	-0.451
6	H	0.240
7	H	0.240
8	H	0.292
9	H	0.254
10	H	0.292
11	H	0.254

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

	x	y	z	Total
	0.000	0.000	2.115	2.115
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.206	-4.583	0.000
y	-4.583	-29.682	0.000
z	0.000	0.000	-29.585

Traceless
	x	y	z
x	-3.573	-4.583	0.000
y	-4.583	1.713	0.000
z	0.000	0.000	1.860

Polar
3z²-r²	3.719
x²-y²	-3.524
xy	-4.583
xz	0.000
yz	0.000

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

	x	y	z
x	5.881	0.061	0.000
y	0.061	6.471	0.000
z	0.000	0.000	5.856

<r²> (average value of r²) Å²

<r²>	130.845
(<r²>)^1/2	11.439

Conformer 2 (C2V)

Jump to S1C1 S1C3

Energy calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-317.544799
Energy at 298.15K
HF Energy	-317.185794
Nuclear repulsion energy	180.770804

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 B2PLYP=FULLultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3077	2951	39.80
2	A₁	3064	2938	40.67
3	A₁	1542	1479	2.69
4	A₁	1516	1454	1.57
5	A₁	1433	1374	0.64
6	A₁	1103	1058	10.24
7	A₁	1075	1031	48.99
8	A₁	395	379	0.34
9	A₁	190	182	8.01
10	A₂	3104	2977	0.00
11	A₂	1328	1274	0.00
12	A₂	1252	1201	0.00
13	A₂	889	853	0.00
14	A₂	105	101	0.00
15	B₁	3134	3005	46.37
16	B₁	3098	2971	16.41
17	B₁	1322	1268	0.05
18	B₁	1187	1139	4.90
19	B₁	780	748	0.91
20	B₁	104	100	5.36
21	B₂	3059	2934	0.36
22	B₂	1530	1468	0.77
23	B₂	1449	1390	32.21
24	B₂	1304	1250	2.35
25	B₂	1067	1023	61.42
26	B₂	1015	974	121.11
27	B₂	468	449	19.15

Unscaled Zero Point Vibrational Energy (zpe) 19794.3 cm^-1
Scaled (by 0.9591) Zero Point Vibrational Energy (zpe) 18984.7 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 B2PLYP=FULLultrafine/aug-cc-pVTZ

A	B	C
0.72455	0.06400	0.06082

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

Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.367
C2	0.000	1.249	-0.486
C3	0.000	-1.249	-0.486
F4	0.000	2.375	0.337
F5	0.000	-2.375	0.337
H6	0.881	0.000	1.007
H7	-0.881	0.000	1.007
H8	0.887	1.310	-1.115
H9	-0.887	1.310	-1.115
H10	-0.887	-1.310	-1.115
H11	0.887	-1.310	-1.115

Atom - Atom Distances (Å)

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5123	1.5123	2.3749	2.3749	1.0890	1.0890	2.1677	2.1677	2.1677	2.1677
C2	1.5123		2.4986	1.3941	3.7163	2.1364	2.1364	1.0896	1.0896	2.7811	2.7811
C3	1.5123	2.4986		3.7163	1.3941	2.1364	2.1364	2.7811	2.7811	1.0896	1.0896
F4	2.3749	1.3941	3.7163		4.7494	2.6198	2.6198	2.0074	2.0074	4.0589	4.0589
F5	2.3749	3.7163	1.3941	4.7494		2.6198	2.6198	4.0589	4.0589	2.0074	2.0074
H6	1.0890	2.1364	2.1364	2.6198	2.6198		1.7614	2.4938	3.0570	3.0570	2.4938
H7	1.0890	2.1364	2.1364	2.6198	2.6198	1.7614		3.0570	2.4938	2.4938	3.0570
H8	2.1677	1.0896	2.7811	2.0074	4.0589	2.4938	3.0570		1.7748	3.1648	2.6204
H9	2.1677	1.0896	2.7811	2.0074	4.0589	3.0570	2.4938	1.7748		2.6204	3.1648
H10	2.1677	2.7811	1.0896	4.0589	2.0074	3.0570	2.4938	3.1648	2.6204		1.7748
H11	2.1677	2.7811	1.0896	4.0589	2.0074	2.4938	3.0570	2.6204	3.1648	1.7748

picture of 1,3-difluoropropane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.531	C1	C2	H8	111.814
C1	C2	H9	111.814	C1	C3	F5	109.531
C1	C3	H10	111.814	C1	C3	H11	111.814
C2	C1	C3	111.406	C2	C1	H6	109.354
C2	C1	H7	109.354	C3	C1	H6	109.354
C3	C1	H7	109.354	F4	C2	H8	107.206
F4	C2	H9	107.206	F5	C3	H10	107.206
F5	C3	H11	107.206	H6	C1	H7	107.950
H8	C2	H9	109.061	H10	C3	H11	109.061

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.320
2	C	-0.136
3	C	-0.136
4	F	-0.447
5	F	-0.447
6	H	0.220
7	H	0.220
8	H	0.262
9	H	0.262
10	H	0.262
11	H	0.262

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

	x	y	z	Total
	0.000	0.000	-1.927	1.927
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.227	0.000	0.000
y	0.000	-40.834	0.000
z	0.000	0.000	-28.854

Traceless
	x	y	z
x	6.617	0.000	0.000
y	0.000	-12.294	0.000
z	0.000	0.000	5.677

Polar
3z²-r²	11.353
x²-y²	12.607
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	5.500	0.000	0.000
y	0.000	6.824	0.000
z	0.000	0.000	5.971

<r²> (average value of r²) Å²

<r²>	164.871
(<r²>)^1/2	12.840

Conformer 3 (C1)

Jump to S1C1 S1C2

Energy calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-317.546683
Energy at 298.15K
HF Energy	-317.187511
Nuclear repulsion energy	183.945075

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 B2PLYP=FULLultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3007	31.57
2	A	3123	2995	28.68
3	A	3106	2979	6.26
4	A	3070	2944	38.03
5	A	3069	2943	26.48
6	A	3062	2937	0.99
7	A	1537	1474	1.85
8	A	1530	1468	2.58
9	A	1495	1434	4.12
10	A	1443	1384	14.79
11	A	1425	1367	13.08
12	A	1364	1308	1.03
13	A	1328	1274	0.31
14	A	1278	1226	3.14
15	A	1249	1198	0.59
16	A	1165	1117	7.62
17	A	1118	1073	11.97
18	A	1076	1032	94.02
19	A	1050	1007	93.91
20	A	936	897	29.69
21	A	896	860	3.42
22	A	788	756	4.02
23	A	526	505	16.47
24	A	360	345	3.99
25	A	257	246	1.05
26	A	132	126	5.01
27	A	93	89	7.26

Unscaled Zero Point Vibrational Energy (zpe) 19805.3 cm^-1
Scaled (by 0.9591) Zero Point Vibrational Energy (zpe) 18995.3 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 B2PLYP=FULLultrafine/aug-cc-pVTZ

A	B	C
0.46132	0.07756	0.07168

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

Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.038	0.693	-0.231
C2	1.378	0.499	0.254
C3	-0.978	-0.363	0.305
F4	1.885	-0.715	-0.221
F5	-2.273	-0.103	-0.149
H6	-0.380	1.676	0.094
H7	-0.056	0.680	-1.320
H8	2.032	1.288	-0.112
H9	1.435	0.463	1.342
H10	-0.704	-1.357	-0.039
H11	-1.008	-0.354	1.394

Atom - Atom Distances (Å)

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5096	1.5116	2.3837	2.3738	1.0911	1.0892	2.1571	2.1669	2.1634	2.1624
C2	1.5096		2.5101	1.3992	3.7227	2.1224	2.1370	1.0877	1.0899	2.8047	2.7794
C3	1.5116	2.5101		2.9328	1.3962	2.1357	2.1394	3.4584	2.7537	1.0871	1.0899
F4	2.3837	1.3992	2.9328		4.2037	3.3095	2.6309	2.0116	2.0087	2.6734	3.3339
F5	2.3738	3.7227	1.3962	4.2037		2.6094	2.6265	4.5242	4.0365	2.0116	2.0106
H6	1.0911	2.1224	2.1357	3.3095	2.6094		1.7600	2.4519	2.5146	3.0534	2.4910
H7	1.0892	2.1370	2.1394	2.6309	2.6265	1.7600		2.4874	3.0583	2.4914	3.0561
H8	2.1571	1.0877	3.4584	2.0116	4.5242	2.4519	2.4874		1.7748	3.8057	3.7693
H9	2.1669	1.0899	2.7537	2.0087	4.0365	2.5146	3.0583	1.7748		3.1296	2.5771
H10	2.1634	2.8047	1.0871	2.6734	2.0116	3.0534	2.4914	3.8057	3.1296		1.7761
H11	2.1624	2.7794	1.0899	3.3339	2.0106	2.4910	3.0561	3.7693	2.5771	1.7761

picture of 1,3-difluoropropane state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.003	C1	C2	H8	111.267
C1	C2	H9	111.923	C1	C3	F5	109.377
C1	C3	H10	111.667	C1	C3	H11	111.418
C2	C1	C3	112.367	C2	C1	H6	108.312
C2	C1	H7	109.562	C3	C1	H6	109.215
C3	C1	H7	109.613	F4	C2	H8	107.316
F4	C2	H9	106.952	F5	C3	H10	107.555
F5	C3	H11	107.309	H6	C1	H7	107.649
H8	C2	H9	109.183	H10	C3	H11	109.345

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.360
2	C	-0.118
3	C	-0.144
4	F	-0.447
5	F	-0.456
6	H	0.240
7	H	0.222
8	H	0.267
9	H	0.255
10	H	0.284
11	H	0.257

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

	x	y	z	Total
	1.047	1.419	1.060	2.057
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.681	3.164	0.004
y	3.164	-29.016	-0.271
z	0.004	-0.271	-28.479

Traceless
	x	y	z
x	-8.933	3.164	0.004
y	3.164	4.064	-0.271
z	0.004	-0.271	4.869

Polar
3z²-r²	9.738
x²-y²	-8.665
xy	3.164
xz	0.004
yz	-0.271

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

	x	y	z
x	6.663	0.100	0.085
y	0.100	5.917	-0.058
z	0.085	-0.058	5.678

<r²> (average value of r²) Å²

<r²>	147.693
(<r²>)^1/2	12.153

All results from a given calculation for CH₂FCH₂CH₂F (1,3-difluoropropane)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2V)

Conformer 3 (C1)

	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 CH2FCH2CH2F (1,3-difluoropropane)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2V)

Conformer 3 (C1)

All results from a given calculation for CH₂FCH₂CH₂F (1,3-difluoropropane)