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	hartrees
Energy at 0K	-179.038694
Energy at 298.15K
HF Energy	-179.038694
Nuclear repulsion energy	78.667231

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	28.38	52.00	0.75	0.85
2	A'	2987	2987	11.19	217.53	0.00	0.01
3	A'	2978	2978	46.24	118.24	0.10	0.19
4	A'	1486	1486	1.30	0.89	0.69	0.82
5	A'	1469	1469	1.20	7.55	0.75	0.86
6	A'	1385	1385	21.80	1.62	0.66	0.79
7	A'	1368	1368	0.79	0.31	0.08	0.15
8	A'	1095	1095	16.44	3.98	0.13	0.23
9	A'	1016	1016	92.73	5.11	0.63	0.78
10	A'	857	857	25.40	5.73	0.25	0.39
11	A'	405	405	5.77	0.78	0.50	0.67
12	A"	3072	3072	37.15	26.55	0.75	0.86
13	A"	3019	3019	23.38	102.39	0.75	0.86
14	A"	1453	1453	5.17	4.23	0.75	0.86
15	A"	1270	1270	0.13	3.72	0.75	0.86
16	A"	1159	1159	3.79	0.80	0.75	0.86
17	A"	798	798	0.79	0.02	0.75	0.86
18	A"	245	245	0.39	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.558	0.000
C2	1.138	-0.441	0.000
F3	-1.239	-0.114	0.000
H4	0.018	1.194	0.893
H5	0.018	1.194	-0.893
H6	2.094	0.094	0.000
H7	1.097	-1.076	0.890
H8	1.097	-1.076	-0.890

	C1	C2	F3	H4	H5	H6	H7	H8
C1		1.5142	1.4094	1.0966	1.0966	2.1451	2.1601	2.1601
C2	1.5142		2.3993	2.1743	2.1743	1.0961	1.0937	1.0937
F3	1.4094	2.3993		2.0219	2.0219	3.3399	2.6789	2.6789
H4	1.0966	2.1743	2.0219		1.7853	2.5141	2.5145	3.0820
H5	1.0966	2.1743	2.0219	1.7853		2.5141	3.0820	2.5145
H6	2.1451	1.0961	3.3399	2.5141	2.5141		1.7760	1.7760
H7	2.1601	1.0937	2.6789	2.5145	3.0820	1.7760		1.7792
H8	2.1601	1.0937	2.6789	3.0820	2.5145	1.7760	1.7792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.487	C1	C2	H7	110.818
C1	C2	H8	110.818	C2	C1	F3	110.246
C2	C1	H4	111.778	C2	C1	H5	111.778
F3	C1	H4	106.911	F3	C1	H5	106.911
H4	C1	H5	108.984	H6	C2	H7	108.398
H6	C2	H8	108.398	H7	C2	H8	108.853

All results from a given calculation for C₂H₅F (fluoroethane)

using model chemistry: B97D3/daug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.628
2	C	-0.754
3	F	-0.898
4	H	0.280
5	H	0.280
6	H	0.290
7	H	0.087
8	H	0.087

	x	y	z	Total
	1.798	0.711	0.000	1.934
CHELPG
AIM
ESP

	x	y	z
x	4.802	-0.150	0.000
y	-0.150	4.561	0.000
z	0.000	0.000	4.234

<r²>	51.891
(<r²>)^1/2	7.204

All results from a given calculation for C2H5F (fluoroethane)

using model chemistry: B97D3/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₅F (fluoroethane)