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 B97D3/daug-cc-pVTZ

	hartrees
Energy at 0K	-218.340394
Energy at 298.15K
HF Energy	-218.340394
Nuclear repulsion energy	127.373087

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/daug-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'	3055	3055	31.94	77.37	0.56	0.72
2	A'	2988	2988	52.12	33.89	0.20	0.34
3	A'	2979	2979	21.09	284.12	0.01	0.01
4	A'	2967	2967	26.46	125.23	0.06	0.12
5	A'	1487	1487	5.34	0.83	0.74	0.85
6	A'	1476	1476	1.33	0.54	0.64	0.78
7	A'	1465	1465	0.42	12.01	0.75	0.86
8	A'	1393	1393	10.55	0.80	0.74	0.85
9	A'	1380	1380	1.50	0.42	0.47	0.64
10	A'	1306	1306	0.84	0.59	0.49	0.66
11	A'	1112	1112	0.83	3.73	0.17	0.29
12	A'	1016	1016	27.21	8.31	0.53	0.70
13	A'	987	987	105.32	1.55	0.74	0.85
14	A'	882	882	7.84	5.44	0.15	0.27
15	A'	440	440	6.65	3.65	0.27	0.42
16	A'	266	266	3.18	0.06	0.44	0.61
17	A"	3048	3048	81.36	6.52	0.75	0.86
18	A"	3025	3025	5.53	34.91	0.75	0.86
19	A"	3003	3003	9.29	146.03	0.75	0.86
20	A"	1474	1474	6.25	4.33	0.75	0.86
21	A"	1294	1294	0.05	6.04	0.75	0.86
22	A"	1245	1245	0.27	0.83	0.75	0.86
23	A"	1164	1164	1.04	0.45	0.75	0.86
24	A"	883	883	1.14	0.14	0.75	0.86
25	A"	753	753	1.87	0.05	0.75	0.86
26	A"	224	224	0.00	0.02	0.75	0.86
27	A"	125	125	3.02	0.05	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 20717.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 20717.4 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/daug-cc-pVTZ

A	B	C
0.90546	0.12334	0.11563

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

Geometric Data calculated at B97D3/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.121	-0.778	0.000
C2	0.000	0.735	0.000
C3	-1.467	1.178	0.000
F4	1.474	-1.169	0.000
H5	-0.342	-1.217	0.893
H6	-0.342	-1.217	-0.893
H7	0.516	1.132	0.882
H8	0.516	1.132	-0.882
H9	-1.544	2.269	0.000
H10	-1.995	0.806	-0.885
H11	-1.995	0.806	0.885

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5176	2.5188	1.4082	1.0976	1.0976	2.1402	2.1402	3.4718	2.7874	2.7874
C2	1.5176		1.5322	2.4078	2.1736	2.1736	1.0960	1.0960	2.1765	2.1839	2.1839
C3	2.5188	1.5322		3.7622	2.7921	2.7921	2.1707	2.1707	1.0937	1.0957	1.0957
F4	1.4082	2.4078	3.7622		2.0241	2.0241	2.6436	2.6436	4.5745	4.0887	4.0887
H5	1.0976	2.1736	2.7921	2.0241		1.7859	2.5009	3.0665	3.7936	3.1600	2.6124
H6	1.0976	2.1736	2.7921	2.0241	1.7859		3.0665	2.5009	3.7936	2.6124	3.1600
H7	2.1402	1.0960	2.1707	2.6436	2.5009	3.0665		1.7632	2.5130	3.0878	2.5325
H8	2.1402	1.0960	2.1707	2.6436	3.0665	2.5009	1.7632		2.5130	2.5325	3.0878
H9	3.4718	2.1765	1.0937	4.5745	3.7936	3.7936	2.5130	2.5130		1.7680	1.7680
H10	2.7874	2.1839	1.0957	4.0887	3.1600	2.6124	3.0878	2.5325	1.7680		1.7701
H11	2.7874	2.1839	1.0957	4.0887	2.6124	3.1600	2.5325	3.0878	1.7680	1.7701

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	111.362	C1	C2	H7	108.875
C1	C2	H8	108.875	C2	C1	F4	110.705
C2	C1	H5	111.423	C2	C1	H6	111.423
C2	C3	H9	110.857	C2	C3	H10	111.324
C2	C3	H11	111.324	C3	C2	H7	110.259
C3	C2	H8	110.259	F4	C1	H5	107.106
F4	C1	H6	107.106	H5	C1	H6	108.886
H7	C2	H8	107.097	H9	C3	H10	107.709
H9	C3	H11	107.709	H10	C3	H11	107.748

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.239
2	C	-0.104
3	C	-0.657
4	F	-1.042
5	H	0.367
6	H	0.367
7	H	0.190
8	H	0.190
9	H	0.113
10	H	0.169
11	H	0.169

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

	x	y	z	Total
	-1.795	0.881	0.000	2.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	6.750	-0.458	0.000
y	-0.458	6.572	0.000
z	0.000	0.000	5.784

<r²> (average value of r²) Å²

<r²>	104.475
(<r²>)^1/2	10.221

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B97D3/daug-cc-pVTZ

	hartrees
Energy at 0K	-218.340553
Energy at 298.15K
HF Energy	-218.340553
Nuclear repulsion energy	129.489323

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/daug-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	3062	3062	27.51	43.08	0.75	0.86
2	A	3047	3047	50.69	58.51	0.51	0.67
3	A	3023	3023	50.47	46.66	0.58	0.73
4	A	3006	3006	17.89	116.99	0.63	0.77
5	A	2982	2982	26.32	191.59	0.02	0.04
6	A	2973	2973	40.31	244.19	0.04	0.07
7	A	2967	2967	21.45	41.70	0.75	0.86
8	A	1480	1480	7.66	1.28	0.74	0.85
9	A	1479	1479	2.01	3.01	0.71	0.83
10	A	1467	1467	4.44	7.40	0.74	0.85
11	A	1445	1445	2.61	6.74	0.75	0.86
12	A	1392	1392	6.87	0.23	0.41	0.58
13	A	1374	1374	5.51	0.99	0.32	0.48
14	A	1351	1351	1.13	0.75	0.69	0.82
15	A	1277	1277	1.03	4.85	0.60	0.75
16	A	1245	1245	0.94	3.35	0.73	0.84
17	A	1148	1148	1.24	1.03	0.26	0.41
18	A	1096	1096	5.10	1.73	0.66	0.80
19	A	1042	1042	37.22	2.94	0.56	0.72
20	A	942	942	70.72	4.21	0.75	0.86
21	A	904	904	8.33	0.73	0.75	0.86
22	A	850	850	4.50	10.32	0.10	0.18
23	A	752	752	1.08	0.85	0.25	0.40
24	A	470	470	3.99	0.49	0.74	0.85
25	A	313	313	1.18	0.46	0.26	0.41
26	A	214	214	1.42	0.09	0.36	0.53
27	A	140	140	2.06	0.18	0.72	0.84

Unscaled Zero Point Vibrational Energy (zpe) 20718.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 20718.1 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/daug-cc-pVTZ

A	B	C
0.48689	0.16514	0.14045

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

Geometric Data calculated at B97D3/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.790	0.515	0.305
C2	-0.600	0.644	-0.291
C3	-1.550	-0.483	0.118
F4	1.430	-0.649	-0.171
H5	1.427	1.364	0.030
H6	0.752	0.430	1.398
H7	-0.511	0.693	-1.383
H8	-0.999	1.614	0.034
H9	-2.541	-0.340	-0.323
H10	-1.170	-1.454	-0.210
H11	-1.669	-0.519	1.207

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5172	2.5503	1.4108	1.0965	1.0978	2.1384	2.1172	3.4955	2.8252	2.8158
C2	1.5172		1.5302	2.4092	2.1744	2.1741	1.0967	1.0988	2.1770	2.1760	2.1779
C3	2.5503	1.5302		2.9982	3.5044	2.7874	2.1722	2.1703	1.0943	1.0935	1.0961
F4	1.4108	2.4092	2.9982		2.0226	2.0221	2.6526	3.3264	3.9857	2.7216	3.3939
H5	1.0965	2.1744	3.5044	2.0226		1.7890	2.4906	2.4392	4.3329	3.8395	3.8101
H6	1.0978	2.1741	2.7874	2.0221	1.7890		3.0663	2.5158	3.7945	3.1354	2.6070
H7	2.1384	1.0967	2.1722	2.6526	2.4906	3.0663		1.7598	2.5128	2.5341	3.0860
H8	2.1172	1.0988	2.1703	3.3264	2.4392	2.5158	1.7598		2.5150	3.0832	2.5255
H9	3.4955	2.1770	1.0943	3.9857	4.3329	3.7945	2.5128	2.5150		1.7705	1.7705
H10	2.8252	2.1760	1.0935	2.7216	3.8395	3.1354	2.5341	3.0832	1.7705		1.7701
H11	2.8158	2.1779	1.0961	3.3939	3.8101	2.6070	3.0860	2.5255	1.7705	1.7701

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	113.623	C1	C2	H7	108.721
C1	C2	H8	106.974	C2	C1	F4	110.679
C2	C1	H5	111.586	C2	C1	H6	111.479
C2	C3	H9	111.000	C2	C3	H10	110.965
C2	C3	H11	110.965	C3	C2	H7	110.472
C3	C2	H8	110.199	F4	C1	H5	106.880
F4	C1	H6	106.761	H5	C1	H6	109.236
H7	C2	H8	106.553	H9	C3	H10	108.041
H9	C3	H11	107.855	H10	C3	H11	107.878

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.273
2	C	-0.246
3	C	-0.813
4	F	-0.967
5	H	0.250
6	H	0.309
7	H	0.284
8	H	0.294
9	H	0.150
10	H	0.152
11	H	0.312

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

	x	y	z	Total
	-1.100	1.455	0.456	1.880
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	6.822	0.256	0.065
y	0.256	6.301	-0.036
z	0.065	-0.036	5.968

<r²> (average value of r²) Å²

<r²>	93.272
(<r²>)^1/2	9.658

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

using model chemistry: B97D3/daug-cc-pVTZ

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: B97D3/daug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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