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	hartrees
Energy at 0K	-276.857769
Energy at 298.15K
HF Energy	-276.857769
Nuclear repulsion energy	131.336740

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'	3362	3035	42.84	60.34	0.15	0.26
2	A'	3312	2990	3.61	82.86	0.70	0.82
3	A'	3225	2912	3.71	112.24	0.02	0.04
4	A'	1639	1480	5.78	18.53	0.75	0.86
5	A'	1603	1447	42.25	2.60	0.65	0.79
6	A'	1546	1396	32.30	1.92	0.74	0.85
7	A'	1282	1158	35.06	3.06	0.27	0.42
8	A'	1234	1114	106.65	6.39	0.72	0.84
9	A'	943	851	19.54	8.80	0.16	0.28
10	A'	583	527	15.06	1.07	0.44	0.61
11	A'	476	430	23.46	1.46	0.68	0.81
12	A"	3309	2988	12.18	60.35	0.75	0.86
13	A"	1643	1483	3.07	15.30	0.75	0.86
14	A"	1530	1381	42.15	8.40	0.75	0.86
15	A"	1283	1158	116.11	4.81	0.75	0.86
16	A"	1057	954	79.44	7.43	0.75	0.86
17	A"	401	362	0.00	0.39	0.75	0.86
18	A"	252	227	0.11	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.325	0.181	0.000
C2	-0.904	1.032	0.000
H3	1.255	0.715	0.000
F4	0.325	-0.650	1.116
F5	0.325	-0.650	-1.116
H6	-1.781	0.401	0.000
H7	-0.922	1.659	0.880
H8	-0.922	1.659	-0.880

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.4944	1.0731	1.3918	1.3918	2.1175	2.1244	2.1244
C2	1.4944		2.1823	2.3633	2.3633	1.0807	1.0808	1.0808
H3	1.0731	2.1823		1.9941	1.9941	3.0529	2.5311	2.5311
F4	1.3918	2.3633	1.9941		2.2327	2.6053	2.6347	3.2973
F5	1.3918	2.3633	1.9941	2.2327		2.6053	3.2973	2.6347
H6	2.1175	1.0807	3.0529	2.6053	2.6053		1.7591	1.7591
H7	2.1244	1.0808	2.5311	2.6347	3.2973	1.7591		1.7606
H8	2.1244	1.0808	2.5311	3.2973	2.6347	1.7591	1.7606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.586	C1	C2	H7	110.130
C1	C2	H8	110.130	C2	C1	H3	115.440
C2	C1	F4	109.887	C2	C1	F5	109.887
H3	C1	F4	107.287	H3	C1	F5	107.287
F4	C1	F5	106.658	H6	C2	H7	108.945
H6	C2	H8	108.945	H7	C2	H8	109.077

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

using model chemistry: HF/6-31G

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	0.642
2	C	-0.524
3	H	0.179
4	F	-0.439
5	F	-0.439
6	H	0.208
7	H	0.187
8	H	0.187

	x	y	z	Total
	-0.384	3.064	0.000	3.088
CHELPG	-2.878	1.149	0.000	3.099
AIM
ESP

	x	y	z
x	2.926	-0.015	0.000
y	-0.015	3.005	0.000
z	0.000	0.000	3.167

<r²>	72.978
(<r²>)^1/2	8.543

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

using model chemistry: HF/6-31G

States and conformations

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