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

Energy calculated at MP2/aug-cc-pVTZ

	hartrees
Energy at 0K	-217.996213
Energy at 298.15K	-218.004073
HF Energy	-217.200216
Nuclear repulsion energy	128.322937

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 MP2/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'	3166	3017	18.96
2	A'	3090	2945	36.87
3	A'	3078	2933	17.70
4	A'	3070	2925	14.57
5	A'	1539	1466	4.33
6	A'	1526	1454	4.27
7	A'	1512	1440	0.29
8	A'	1436	1369	14.61
9	A'	1421	1354	0.80
10	A'	1341	1278	0.47
11	A'	1155	1101	1.40
12	A'	1081	1030	70.52
13	A'	1053	1003	49.89
14	A'	914	871	7.53
15	A'	454	433	6.47
16	A'	267	254	3.50
17	A"	3161	3012	53.76
18	A"	3144	2996	1.31
19	A"	3127	2980	3.84
20	A"	1522	1451	6.92
21	A"	1333	1270	0.02
22	A"	1283	1222	0.47
23	A"	1201	1144	1.14
24	A"	903	860	1.15
25	A"	770	734	1.63
26	A"	231	220	0.01
27	A"	131	125	3.40

Unscaled Zero Point Vibrational Energy (zpe) 21452.9 cm^-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 20442.5 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 MP2/aug-cc-pVTZ

A	B	C
0.91043	0.12573	0.11775

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

Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.126	-0.770	0.000
C2	0.000	0.733	0.000
C3	-1.467	1.150	0.000
F4	1.469	-1.145	0.000
H5	-0.335	-1.205	0.888
H6	-0.335	-1.205	-0.888
H7	0.510	1.129	-0.879
H8	0.510	1.129	0.879
H9	-1.564	2.234	0.000
H10	-1.983	0.769	-0.881
H11	-1.983	0.769	0.881

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5088	2.4945	1.3951	1.0910	1.0910	2.1277	2.1277	3.4469	2.7554	2.7554
C2	1.5088		1.5246	2.3847	2.1585	2.1585	1.0905	1.0905	2.1676	2.1703	2.1703
C3	2.4945	1.5246		3.7265	2.7600	2.7600	2.1633	2.1633	1.0883	1.0903	1.0903
F4	1.3951	2.3847	3.7265		2.0120	2.0120	2.6197	2.6197	4.5409	4.0446	4.0446
H5	1.0910	2.1585	2.7600	2.0120		1.7769	3.0472	2.4824	3.7588	3.1220	2.5719
H6	1.0910	2.1585	2.7600	2.0120	1.7769		2.4824	3.0472	3.7588	2.5719	3.1220
H7	2.1277	1.0905	2.1633	2.6197	3.0472	2.4824		1.7577	2.5092	2.5188	3.0729
H8	2.1277	1.0905	2.1633	2.6197	2.4824	3.0472	1.7577		2.5092	3.0729	2.5188
H9	3.4469	2.1676	1.0883	4.5409	3.7588	3.7588	2.5092	2.5092		1.7601	1.7601
H10	2.7554	2.1703	1.0903	4.0446	3.1220	2.5719	2.5188	3.0729	1.7601		1.7629
H11	2.7554	2.1703	1.0903	4.0446	2.5719	3.1220	3.0729	2.5188	1.7601	1.7629

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	110.640		C1	C2	H7	108.822
C1	C2	H8	108.822		C2	C1	F4	110.350
C2	C1	H5	111.232		C2	C1	H6	111.232
C2	C3	H9	111.013		C2	C3	H10	111.102
C2	C3	H11	111.102		C3	C2	H7	110.533
C3	C2	H8	110.533		F4	C1	H5	107.421
F4	C1	H6	107.421		H5	C1	H6	109.035
H7	C2	H8	107.405		H9	C3	H10	107.790
H9	C3	H11	107.790		H10	C3	H11	107.891

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/aug-cc-pVTZ

	hartrees
Energy at 0K	-217.996551
Energy at 298.15K
HF Energy	-217.200234
Nuclear repulsion energy	130.714495

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 MP2/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	3173	3023	15.09
2	A	3159	3010	34.08
3	A	3147	2999	27.54
4	A	3125	2978	10.04
5	A	3082	2937	34.73
6	A	3074	2930	19.91
7	A	3073	2928	12.09
8	A	1535	1462	2.54
9	A	1528	1456	7.17
10	A	1517	1445	6.07
11	A	1490	1420	3.13
12	A	1434	1366	9.53
13	A	1418	1352	4.38
14	A	1388	1322	0.19
15	A	1314	1253	1.42
16	A	1286	1226	1.29
17	A	1187	1132	1.44
18	A	1135	1081	7.33
19	A	1105	1053	50.46
20	A	989	942	50.15
21	A	931	887	2.94
22	A	894	852	4.42
23	A	774	738	0.64
24	A	480	458	4.15
25	A	319	304	1.15
26	A	223	213	1.67
27	A	144	137	2.35

Unscaled Zero Point Vibrational Energy (zpe) 21462.3 cm^-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 20451.5 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 MP2/aug-cc-pVTZ

A	B	C
0.48469	0.17163	0.14472

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

Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.788	0.514	0.302
C2	-0.594	0.655	-0.289
C3	-1.518	-0.485	0.119
F4	1.391	-0.653	-0.173
H5	1.434	1.347	0.024
H6	0.748	0.435	1.390
H7	-0.505	0.706	-1.375
H8	-0.998	1.613	0.046
H9	-2.506	-0.366	-0.321
H10	-1.113	-1.442	-0.207
H11	-1.634	-0.519	1.203

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5091	2.5196	1.3974	1.0898	1.0913	2.1263	2.1128	3.4661	2.7748	2.7830
C2	1.5091		1.5229	2.3795	2.1650	2.1603	1.0911	1.0928	2.1678	2.1613	2.1645
C3	2.5196	1.5229		2.9277	3.4751	2.7563	2.1625	2.1628	1.0888	1.0884	1.0906
F4	1.3974	2.3795	2.9277		2.0102	2.0099	2.6242	3.3004	3.9102	2.6253	3.3255
H5	1.0898	2.1650	3.4751	2.0102		1.7796	2.4751	2.4469	4.3098	3.7836	3.7794
H6	1.0913	2.1603	2.7563	2.0099	1.7796		3.0477	2.4990	3.7632	3.0885	2.5733
H7	2.1263	1.0911	2.1625	2.6242	2.4751	3.0477		1.7564	2.5025	2.5192	3.0694
H8	2.1128	1.0928	2.1628	3.3004	2.4469	2.4990	1.7564		2.5146	3.0673	2.5080
H9	3.4661	2.1678	1.0888	3.9102	4.3098	3.7632	2.5025	2.5146		1.7638	1.7629
H10	2.7748	2.1613	1.0884	2.6253	3.7836	3.0885	2.5192	3.0673	1.7638		1.7633
H11	2.7830	2.1645	1.0906	3.3255	3.7794	2.5733	3.0694	2.5080	1.7629	1.7633

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.396		C1	C2	H7	108.649
C1	C2	H8	107.507		C2	C1	F4	109.845
C2	C1	H5	111.811		C2	C1	H6	111.335
C2	C3	H9	111.116		C2	C3	H10	110.622
C2	C3	H11	110.744		C3	C2	H7	110.546
C3	C2	H8	110.476		F4	C1	H5	107.201
F4	C1	H6	107.091		H5	C1	H6	109.363
H7	C2	H8	107.072		H9	C3	H10	108.218
H9	C3	H11	107.980		H10	C3	H11	108.047

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability