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	hartrees
Energy at 0K	-61.046255
Energy at 298.15K
HF Energy	-61.046255
Nuclear repulsion energy	76.784218

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'	3350	3008	113.27	36.87	0.03	0.06
2	A'	3326	2987	3.27	107.13	0.60	0.75
3	A'	3249	2917	12.92	146.25	0.03	0.05
4	A'	1614	1450	18.06	12.96	0.74	0.85
5	A'	1593	1430	64.49	2.40	0.19	0.32
6	A'	1508	1354	12.47	2.11	0.33	0.50
7	A'	1269	1140	110.34	3.00	0.34	0.50
8	A'	1245	1118	50.00	7.37	0.62	0.77
9	A'	937	841	12.55	7.76	0.23	0.38
10	A'	608	546	8.50	1.14	0.57	0.73
11	A'	496	446	18.16	0.78	0.59	0.74
12	A"	3329	2989	41.35	58.26	0.75	0.86
13	A"	1614	1450	0.08	9.89	0.75	0.86
14	A"	1526	1371	47.77	6.65	0.75	0.86
15	A"	1274	1144	198.19	4.83	0.75	0.86
16	A"	1055	948	67.46	6.77	0.75	0.86
17	A"	400	359	0.00	0.23	0.75	0.86
18	A"	246	221	0.09	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.327	0.160	0.000
C2	-0.913	1.038	0.000
H3	1.264	0.711	0.000
F4	0.327	-0.647	1.087
F5	0.327	-0.647	-1.087
H6	-1.801	0.408	0.000
H7	-0.916	1.668	0.889
H8	-0.916	1.668	-0.889

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5193	1.0867	1.3540	1.3540	2.1424	2.1468	2.1468
C2	1.5193		2.2012	2.3578	2.3578	1.0894	1.0896	1.0896
H3	1.0867	2.2012		1.9756	1.9756	3.0799	2.5410	2.5410
F4	1.3540	2.3578	1.9756		2.1742	2.6120	2.6349	3.2877
F5	1.3540	2.3578	1.9756	2.1742		2.6120	3.2877	2.6349
H6	2.1424	1.0894	3.0799	2.6120	2.6120		1.7786	1.7786
H7	2.1468	1.0896	2.5410	2.6349	3.2877	1.7786		1.7782
H8	2.1468	1.0896	2.5410	3.2877	2.6349	1.7786	1.7782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.313	C1	C2	H7	109.644
C1	C2	H8	109.644	C2	C1	H3	114.239
C2	C1	F4	110.154	C2	C1	F5	110.154
H3	C1	F4	107.583	H3	C1	F5	107.583
F4	C1	F5	106.820	H6	C2	H7	109.424
H6	C2	H8	109.424	H7	C2	H8	109.378

All results from a given calculation for CH₃CHF₂ (Ethane, 1,1-difluoro-)

using model chemistry: HF/CEP-31G*

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	0.220
2	C	-0.221
3	H	0.143
4	F	-0.258
5	F	-0.258
6	H	0.133
7	H	0.120
8	H	0.120

	x	y	z	Total
	-0.306	2.486	0.000	2.505
CHELPG
AIM
ESP

	x	y	z
x	3.177	-0.117	0.000
y	-0.117	3.181	0.000
z	0.000	0.000	3.172

<r²>	60.890
(<r²>)^1/2	7.803

All results from a given calculation for CH3CHF2 (Ethane, 1,1-difluoro-)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for CH₃CHF₂ (Ethane, 1,1-difluoro-)