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

Energy calculated at CCSD/aug-cc-pVDZ

	hartrees
Energy at 0K	-217.843318
Energy at 298.15K	-217.851141
HF Energy	-217.141041
Nuclear repulsion energy	126.966218

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 CCSD/aug-cc-pVDZ

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'	3123	3008	30.72
2	A'	3060	2948	57.48
3	A'	3055	2943	2.35
4	A'	3036	2925	20.65
5	A'	1511	1456	2.85
6	A'	1502	1447	3.29
7	A'	1487	1432	0.66
8	A'	1431	1378	12.35
9	A'	1411	1359	1.58
10	A'	1329	1280	1.11
11	A'	1144	1102	2.05
12	A'	1075	1035	52.90
13	A'	1041	1003	65.85
14	A'	902	869	7.03
15	A'	448	432	6.54
16	A'	268	258	3.94
17	A"	3124	3010	79.38
18	A"	3106	2993	3.84
19	A"	3091	2978	1.34
20	A"	1494	1439	5.38
21	A"	1312	1264	0.01
22	A"	1266	1220	0.47
23	A"	1190	1146	1.50
24	A"	890	857	0.99
25	A"	760	732	0.90
26	A"	228	219	0.01
27	A"	127	122	3.59

Unscaled Zero Point Vibrational Energy (zpe) 21205.0 cm^-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 20428.9 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 CCSD/aug-cc-pVDZ

A	B	C
0.89192	0.12312	0.11535

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

Geometric Data calculated at CCSD/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.122	-0.782	0.000
C2	0.000	0.736	0.000
C3	-1.476	1.172	0.000
F4	1.481	-1.159	0.000
H5	-0.338	-1.227	0.900
H6	-0.338	-1.227	-0.900
H7	0.519	1.134	-0.890
H8	0.519	1.134	0.890
H9	-1.560	2.271	0.000
H10	-2.004	0.794	-0.893
H11	-2.004	0.794	0.893

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5228	2.5239	1.4101	1.1041	1.1041	2.1492	2.1492	3.4858	2.7931	2.7931
C2	1.5228		1.5387	2.4052	2.1855	2.1855	1.1042	1.1042	2.1887	2.1951	2.1951
C3	2.5239	1.5387		3.7649	2.8032	2.8032	2.1842	2.1842	1.1025	1.1047	1.1047
F4	1.4101	2.4052	3.7649		2.0300	2.0300	2.6412	2.6412	4.5842	4.0935	4.0935
H5	1.1041	2.1855	2.8032	2.0300		1.7997	3.0836	2.5111	3.8131	3.1741	2.6191
H6	1.1041	2.1855	2.8032	2.0300	1.7997		2.5111	3.0836	3.8131	2.6191	3.1741
H7	2.1492	1.1042	2.1842	2.6412	3.0836	2.5111		1.7799	2.5311	2.5457	3.1081
H8	2.1492	1.1042	2.1842	2.6412	2.5111	3.0836	1.7799		2.5311	3.1081	2.5457
H9	3.4858	2.1887	1.1025	4.5842	3.8131	3.8131	2.5311	2.5311		1.7828	1.7828
H10	2.7931	2.1951	1.1047	4.0935	3.1741	2.6191	2.5457	3.1081	1.7828		1.7866
H11	2.7931	2.1951	1.1047	4.0935	2.6191	3.1741	3.1081	2.5457	1.7828	1.7866

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.051		C1	C2	H7	108.747
C1	C2	H8	108.747		C2	C1	F4	110.126
C2	C1	H5	111.611		C2	C1	H6	111.611
C2	C3	H9	110.843		C2	C3	H10	111.218
C2	C3	H11	111.218		C3	C2	H7	110.392
C3	C2	H8	110.392		F4	C1	H5	107.059
F4	C1	H6	107.059		H5	C1	H6	109.170
H7	C2	H8	107.413		H9	C3	H10	107.741
H9	C3	H11	107.741		H10	C3	H11	107.924

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCSD/aug-cc-pVDZ

	hartrees
Energy at 0K	-217.843740
Energy at 298.15K
HF Energy	-217.141135
Nuclear repulsion energy	129.313003

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 CCSD/aug-cc-pVDZ

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	3131	3017	25.57
2	A	3123	3008	50.70
3	A	3113	2999	35.59
4	A	3087	2974	16.10
5	A	3062	2950	30.88
6	A	3042	2930	10.38
7	A	3039	2928	33.30
8	A	1509	1454	1.34
9	A	1499	1444	6.73
10	A	1488	1434	4.83
11	A	1470	1417	1.82
12	A	1423	1371	10.52
13	A	1414	1362	2.95
14	A	1375	1325	0.93
15	A	1299	1251	1.16
16	A	1269	1222	1.23
17	A	1177	1134	1.72
18	A	1125	1084	5.39
19	A	1099	1059	49.54
20	A	976	940	50.49
21	A	916	882	2.80
22	A	885	853	5.33
23	A	766	738	0.85
24	A	476	458	4.63
25	A	315	303	1.20
26	A	220	212	1.76
27	A	141	135	2.49

Unscaled Zero Point Vibrational Energy (zpe) 21219.3 cm^-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 20442.7 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 CCSD/aug-cc-pVDZ

A	B	C
0.47551	0.16785	0.14156

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

Geometric Data calculated at CCSD/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.797	0.521	0.303
C2	-0.599	0.659	-0.290
C3	-1.535	-0.489	0.120
F4	1.406	-0.661	-0.173
H5	1.453	1.359	0.013
H6	0.767	0.443	1.404
H7	-0.513	0.712	-1.390
H8	-1.008	1.629	0.052
H9	-2.537	-0.357	-0.322
H10	-1.135	-1.459	-0.217
H11	-1.651	-0.528	1.218

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5230	2.5480	1.4124	1.1028	1.1043	2.1487	2.1323	3.5040	2.8145	2.8160
C2	1.5230		1.5368	2.4034	2.1891	2.1868	1.1046	1.1066	2.1885	2.1856	2.1886
C3	2.5480	1.5368		2.9607	3.5148	2.7958	2.1836	2.1838	1.1030	1.1023	1.1049
F4	1.4124	2.4034	2.9607		2.0287	2.0285	2.6546	3.3346	3.9576	2.6632	3.3610
H5	1.1028	2.1891	3.5148	2.0287		1.8015	2.4997	2.4756	4.3563	3.8323	3.8272
H6	1.1043	2.1868	2.7958	2.0285	1.8015		3.0847	2.5268	3.8126	3.1401	2.6120
H7	2.1487	1.1046	2.1836	2.6546	2.4997	3.0847		1.7786	2.5264	2.5447	3.1042
H8	2.1323	1.1066	2.1838	3.3346	2.4756	2.5268	1.7786		2.5348	3.1022	2.5357
H9	3.5040	2.1885	1.1030	3.9576	4.3563	3.8126	2.5264	2.5348		1.7865	1.7853
H10	2.8145	2.1856	1.1023	2.6632	3.8323	3.1401	2.5447	3.1022	1.7865		1.7867
H11	2.8160	2.1886	1.1049	3.3610	3.8272	2.6120	3.1042	2.5357	1.7853	1.7867

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.760		C1	C2	H7	108.675
C1	C2	H8	107.303		C2	C1	F4	109.862
C2	C1	H5	111.966		C2	C1	H6	111.693
C2	C3	H9	110.934		C2	C3	H10	110.747
C2	C3	H11	110.828		C3	C2	H7	110.448
C3	C2	H8	110.347		F4	C1	H5	106.878
F4	C1	H6	106.777		H5	C1	H6	109.421
H7	C2	H8	107.096		H9	C3	H10	108.212
H9	C3	H11	107.916		H10	C3	H11	108.088

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability