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

Energy calculated at MP2=FULL/aug-cc-pVTZ

	hartrees
Energy at 0K	-218.067242
Energy at 298.15K	-218.075081
HF Energy	-217.200380
Nuclear repulsion energy	128.748959

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=FULL/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'	3165	3011	18.53
2	A'	3096	2945	47.65
3	A'	3087	2937	7.99
4	A'	3079	2930	13.04
5	A'	1547	1472	3.85
6	A'	1531	1456	5.38
7	A'	1518	1445	0.36
8	A'	1445	1375	14.74
9	A'	1425	1356	1.48
10	A'	1344	1279	0.45
11	A'	1161	1104	1.46
12	A'	1088	1035	64.65
13	A'	1060	1009	54.59
14	A'	918	873	7.70
15	A'	459	437	6.51
16	A'	268	255	3.45
17	A"	3158	3004	53.01
18	A"	3142	2989	1.68
19	A"	3125	2973	3.12
20	A"	1529	1455	7.10
21	A"	1341	1276	0.01
22	A"	1290	1227	0.48
23	A"	1208	1149	1.12
24	A"	907	863	1.21
25	A"	763	726	1.69
26	A"	217	207	0.04
27	A"	125	119	3.35

Unscaled Zero Point Vibrational Energy (zpe) 21496.3 cm^-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 20451.6 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 MP2=FULL/aug-cc-pVTZ

A	B	C
0.91720	0.12660	0.11859

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

Geometric Data calculated at MP2=FULL/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.123	-0.768	0.000
C2	0.000	0.729	0.000
C3	-1.459	1.150	0.000
F4	1.463	-1.143	0.000
H5	-0.337	-1.200	0.887
H6	-0.337	-1.200	-0.887
H7	0.510	1.122	-0.877
H8	0.510	1.122	0.877
H9	-1.551	2.232	0.000
H10	-1.975	0.771	-0.880
H11	-1.975	0.771	0.880

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5018	2.4855	1.3914	1.0886	1.0886	2.1193	2.1193	3.4351	2.7467	2.7467
C2	1.5018		1.5181	2.3759	2.1497	2.1497	1.0883	1.0883	2.1597	2.1626	2.1626
C3	2.4855	1.5181		3.7137	2.7506	2.7506	2.1555	2.1555	1.0861	1.0881	1.0881
F4	1.3914	2.3759	3.7137		2.0073	2.0073	2.6094	2.6094	4.5248	4.0321	4.0321
H5	1.0886	2.1497	2.7506	2.0073		1.7739	3.0369	2.4719	3.7467	3.1130	2.5631
H6	1.0886	2.1497	2.7506	2.0073	1.7739		2.4719	3.0369	3.7467	2.5631	3.1130
H7	2.1193	1.0883	2.1555	2.6094	3.0369	2.4719		1.7546	2.4999	2.5099	3.0638
H8	2.1193	1.0883	2.1555	2.6094	2.4719	3.0369	1.7546		2.4999	3.0638	2.5099
H9	3.4351	2.1597	1.0861	4.5248	3.7467	3.7467	2.4999	2.4999		1.7570	1.7570
H10	2.7467	2.1626	1.0881	4.0321	3.1130	2.5631	2.5099	3.0638	1.7570		1.7596
H11	2.7467	2.1626	1.0881	4.0321	2.5631	3.1130	3.0638	2.5099	1.7570	1.7596

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	110.784		C1	C2	H7	108.763
C1	C2	H8	108.763		C2	C1	F4	110.349
C2	C1	H5	111.170		C2	C1	H6	111.170
C2	C3	H9	110.967		C2	C3	H10	111.083
C2	C3	H11	111.083		C3	C2	H7	110.504
C3	C2	H8	110.504		F4	C1	H5	107.441
F4	C1	H6	107.441		H5	C1	H6	109.124
H7	C2	H8	107.433		H9	C3	H10	107.823
H9	C3	H11	107.823		H10	C3	H11	107.912

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/aug-cc-pVTZ

	hartrees
Energy at 0K	-218.067614
Energy at 298.15K
HF Energy	-217.200371
Nuclear repulsion energy	131.126551

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=FULL/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	3171	3017	14.20
2	A	3157	3004	32.42
3	A	3146	2993	28.28
4	A	3124	2972	12.40
5	A	3091	2941	30.86
6	A	3083	2933	22.70
7	A	3080	2930	9.96
8	A	1544	1469	2.49
9	A	1534	1459	6.95
10	A	1523	1449	6.97
11	A	1497	1424	3.53
12	A	1439	1369	9.68
13	A	1425	1356	4.43
14	A	1393	1325	0.22
15	A	1322	1257	1.50
16	A	1293	1230	1.29
17	A	1193	1135	1.54
18	A	1140	1084	6.22
19	A	1111	1057	50.47
20	A	991	943	51.14
21	A	934	889	2.83
22	A	901	857	4.54
23	A	770	733	0.68
24	A	482	459	4.06
25	A	318	303	1.27
26	A	216	205	1.65
27	A	139	133	2.23

Unscaled Zero Point Vibrational Energy (zpe) 21508.2 cm^-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 20462.9 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 MP2=FULL/aug-cc-pVTZ

A	B	C
0.48818	0.17270	0.14565

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

Geometric Data calculated at MP2=FULL/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.784	0.514	0.301
C2	-0.591	0.651	-0.288
C3	-1.513	-0.483	0.119
F4	1.387	-0.651	-0.171
H5	1.426	1.346	0.020
H6	0.745	0.437	1.386
H7	-0.501	0.698	-1.372
H8	-0.996	1.608	0.042
H9	-2.496	-0.367	-0.329
H10	-1.106	-1.439	-0.198
H11	-1.636	-0.511	1.200

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5019	2.5106	1.3944	1.0873	1.0888	2.1173	2.1051	3.4543	2.7627	2.7779
C2	1.5019		1.5165	2.3712	2.1556	2.1518	1.0890	1.0905	2.1602	2.1535	2.1571
C3	2.5106	1.5165		2.9196	3.4628	2.7474	2.1540	2.1556	1.0866	1.0862	1.0884
F4	1.3944	2.3712	2.9196		2.0062	2.0055	2.6131	3.2907	3.8970	2.6145	3.3230
H5	1.0873	2.1556	3.4628	2.0062		1.7764	2.4639	2.4360	4.2940	3.7694	3.7703
H6	1.0888	2.1518	2.7474	2.0055	1.7764		3.0373	2.4913	3.7536	3.0743	2.5692
H7	2.1173	1.0890	2.1540	2.6131	2.4639	3.0373		1.7526	2.4902	2.5114	3.0597
H8	2.1051	1.0905	2.1556	3.2907	2.4360	2.4913	1.7526		2.5081	3.0582	2.4980
H9	3.4543	2.1602	1.0866	3.8970	4.2940	3.7536	2.4902	2.5081		1.7604	1.7598
H10	2.7627	2.1535	1.0862	2.6145	3.7694	3.0743	2.5114	3.0582	1.7604		1.7601
H11	2.7779	2.1571	1.0884	3.3230	3.7703	2.5692	3.0597	2.4980	1.7598	1.7601

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.558		C1	C2	H7	108.561
C1	C2	H8	107.531		C2	C1	F4	109.854
C2	C1	H5	111.714		C2	C1	H6	111.320
C2	C3	H9	111.088		C2	C3	H10	110.580
C2	C3	H11	110.727		C3	C2	H7	110.450
C3	C2	H8	110.483		F4	C1	H5	107.235
F4	C1	H6	107.094		H5	C1	H6	109.437
H7	C2	H8	107.056		H9	C3	H10	108.233
H9	C3	H11	108.021		H10	C3	H11	108.080

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability