CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS trans	¹A^'
1	2	yes	C1 gauche	¹A

Conformer 1 (CS trans)

Jump to S1C2

Energy calculated at B1B95/TZVP

	hartrees
Energy at 0K	-218.356997
Energy at 298.15K	-218.364824
HF Energy	-218.356997
Nuclear repulsion energy	128.534995

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 B1B95/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3010	26.04
2	A'	3075	2943	40.32
3	A'	3061	2929	27.00
4	A'	3056	2925	17.55
5	A'	1524	1458	6.40
6	A'	1511	1446	3.89
7	A'	1497	1433	0.47
8	A'	1435	1374	17.32
9	A'	1419	1358	2.12
10	A'	1338	1281	0.56
11	A'	1149	1100	1.51
12	A'	1079	1033	103.12
13	A'	1052	1007	23.60
14	A'	910	871	8.97
15	A'	452	433	6.59
16	A'	262	251	3.77
17	A"	3138	3003	71.33
18	A"	3117	2983	3.99
19	A"	3097	2963	9.41
20	A"	1504	1439	8.62
21	A"	1322	1265	0.15
22	A"	1276	1221	0.50
23	A"	1196	1144	1.13
24	A"	899	860	1.57
25	A"	769	736	1.85
26	A"	232	222	0.00
27	A"	123	118	3.56

Unscaled Zero Point Vibrational Energy (zpe) 21320.7 cm^-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 20401.8 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 B1B95/TZVP

A	B	C
0.91842	0.12583	0.11794

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

Geometric Data calculated at B1B95/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.125	-0.774	0.000
C2	0.000	0.727	0.000
C3	-1.455	1.164	0.000
F4	1.459	-1.152	0.000
H5	-0.340	-1.208	0.887
H6	-0.340	-1.208	-0.887
H7	0.515	1.122	-0.877
H8	0.515	1.122	0.877
H9	-1.537	2.249	0.000
H10	-1.982	0.794	-0.880
H11	-1.982	0.794	0.880

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5063	2.5005	1.3871	1.0917	1.0917	2.1248	2.1248	3.4497	2.7699	2.7699
C2	1.5063		1.5195	2.3797	2.1562	2.1562	1.0905	1.0905	2.1630	2.1696	2.1696
C3	2.5005	1.5195		3.7230	2.7673	2.7673	2.1566	2.1566	1.0882	1.0903	1.0903
F4	1.3871	2.3797	3.7230		2.0072	2.0072	2.6142	2.6142	4.5331	4.0505	4.0505
H5	1.0917	2.1562	2.7673	2.0072		1.7736	3.0450	2.4823	3.7647	3.1349	2.5894
H6	1.0917	2.1562	2.7673	2.0072	1.7736		2.4823	3.0450	3.7647	2.5894	3.1349
H7	2.1248	1.0905	2.1566	2.6142	3.0450	2.4823		1.7535	2.4997	2.5178	3.0702
H8	2.1248	1.0905	2.1566	2.6142	2.4823	3.0450	1.7535		2.4997	3.0702	2.5178
H9	3.4497	2.1630	1.0882	4.5331	3.7647	3.7647	2.4997	2.4997		1.7575	1.7575
H10	2.7699	2.1696	1.0903	4.0505	3.1349	2.5894	2.5178	3.0702	1.7575		1.7604
H11	2.7699	2.1696	1.0903	4.0505	2.5894	3.1349	3.0702	2.5178	1.7575	1.7604

picture of 1-Fluoropropane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.461	C1	C2	H7	108.758
C1	C2	H8	108.758	C2	C1	F4	110.593
C2	C1	H5	111.182	C2	C1	H6	111.182
C2	C3	H9	111.016	C2	C3	H10	111.414
C2	C3	H11	111.414	C3	C2	H7	110.357
C3	C2	H8	110.357	F4	C1	H5	107.545
F4	C1	H6	107.545	H5	C1	H6	108.646
H7	C2	H8	107.024	H9	C3	H10	107.567
H9	C3	H11	107.567	H10	C3	H11	107.673

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.024
2	C	-0.215
3	C	-0.380
4	F	-0.246
5	H	0.099
6	H	0.099
7	H	0.125
8	H	0.125
9	H	0.135
10	H	0.117
11	H	0.117

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

	x	y	z	Total
	-1.879	0.871	0.000	2.071
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.701	2.334	0.000
y	2.334	-25.965	0.000
z	0.000	0.000	-24.639

Traceless
	x	y	z
x	-3.398	2.334	0.000
y	2.334	0.705	0.000
z	0.000	0.000	2.693

Polar
3z²-r²	5.387
x²-y²	-2.735
xy	2.334
xz	0.000
yz	0.000

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

	x	y	z
x	5.766	-0.307	0.000
y	-0.307	5.684	0.000
z	0.000	0.000	5.207

<r²> (average value of r²) Å²

<r²>	102.725
(<r²>)^1/2	10.135

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B1B95/TZVP

	hartrees
Energy at 0K	-218.357316
Energy at 298.15K
HF Energy	-218.357316
Nuclear repulsion energy	130.845532

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 B1B95/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3015	22.00
2	A	3137	3002	44.93
3	A	3117	2983	41.59
4	A	3101	2967	14.96
5	A	3063	2931	12.05
6	A	3063	2931	39.77
7	A	3058	2927	22.87
8	A	1515	1450	3.20
9	A	1512	1446	8.75
10	A	1500	1436	8.30
11	A	1475	1412	3.59
12	A	1434	1372	11.53
13	A	1419	1358	5.42
14	A	1384	1325	0.30
15	A	1309	1252	1.62
16	A	1284	1229	1.13
17	A	1180	1129	1.33
18	A	1134	1085	10.55
19	A	1101	1054	53.43
20	A	991	948	53.43
21	A	924	884	3.60
22	A	888	850	4.57
23	A	773	740	0.78
24	A	479	459	4.38
25	A	312	299	1.03
26	A	225	215	1.63
27	A	143	137	2.49

Unscaled Zero Point Vibrational Energy (zpe) 21336.2 cm^-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 20416.6 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 B1B95/TZVP

A	B	C
0.48984	0.17092	0.14434

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

Geometric Data calculated at B1B95/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.790	0.510	0.297
C2	-0.592	0.650	-0.283
C3	-1.523	-0.481	0.117
F4	1.395	-0.652	-0.170
H5	1.430	1.346	0.012
H6	0.758	0.442	1.386
H7	-0.511	0.709	-1.370
H8	-0.992	1.609	0.053
H9	-2.509	-0.355	-0.328
H10	-1.127	-1.441	-0.208
H11	-1.650	-0.521	1.200

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5060	2.5233	1.3901	1.0905	1.0919	2.1237	2.1086	3.4673	2.7819	2.7985
C2	1.5060		1.5182	2.3781	2.1591	2.1571	1.0912	1.0925	2.1641	2.1595	2.1648
C3	2.5233	1.5182		2.9371	3.4742	2.7689	2.1564	2.1576	1.0887	1.0884	1.0905
F4	1.3901	2.3781	2.9371		2.0063	2.0057	2.6308	3.2954	3.9178	2.6430	3.3409
H5	1.0905	2.1591	3.4742	2.0063		1.7767	2.4662	2.4368	4.3036	3.7889	3.7920
H6	1.0919	2.1571	2.7689	2.0057	1.7767		3.0456	2.4907	3.7745	3.1053	2.5999
H7	2.1237	1.0912	2.1564	2.6308	2.4662	3.0456		1.7513	2.4910	2.5200	3.0674
H8	2.1086	1.0925	2.1576	3.2954	2.4368	2.4907	1.7513		2.5107	3.0646	2.5068
H9	3.4673	2.1641	1.0887	3.9178	4.3036	3.7745	2.4910	2.5107		1.7613	1.7608
H10	2.7819	2.1595	1.0884	2.6430	3.7889	3.1053	2.5200	3.0646	1.7613		1.7611
H11	2.7985	2.1648	1.0905	3.3409	3.7920	2.5999	3.0674	2.5068	1.7608	1.7611

picture of 1-Fluoropropane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.099	C1	C2	H7	108.658
C1	C2	H8	107.408	C2	C1	F4	110.335
C2	C1	H5	111.510	C2	C1	H6	111.272
C2	C3	H9	111.153	C2	C3	H10	110.806
C2	C3	H11	111.097	C3	C2	H7	110.386
C3	C2	H8	110.401	F4	C1	H5	107.339
F4	C1	H6	107.213	H5	C1	H6	108.998
H7	C2	H8	106.637	H9	C3	H10	107.995
H9	C3	H11	107.797	H10	C3	H11	107.850

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.009
2	C	-0.217
3	C	-0.369
4	F	-0.251
5	H	0.114
6	H	0.100
7	H	0.126
8	H	0.111
9	H	0.127
10	H	0.140
11	H	0.109

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

	x	y	z	Total
	-1.075	1.562	0.494	1.960
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.145	1.874	0.739
y	1.874	-25.538	-0.026
z	0.739	-0.026	-24.828

Traceless
	x	y	z
x	-1.962	1.874	0.739
y	1.874	0.448	-0.026
z	0.739	-0.026	1.514

Polar
3z²-r²	3.028
x²-y²	-1.607
xy	1.874
xz	0.739
yz	-0.026

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

	x	y	z
x	5.857	0.238	0.046
y	0.238	5.496	-0.028
z	0.046	-0.028	5.312

<r²> (average value of r²) Å²

<r²>	91.190
(<r²>)^1/2	9.549

All results from a given calculation for CH₂FCH₂CH₃ (1-Fluoropropane)

using model chemistry: B1B95/TZVP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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All results from a given calculation for CH2FCH2CH3 (1-Fluoropropane)

using model chemistry: B1B95/TZVP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

All results from a given calculation for CH₂FCH₂CH₃ (1-Fluoropropane)