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	hartrees
Energy at 0K	-278.241274
Energy at 298.15K
HF Energy	-278.241274
Nuclear repulsion energy	132.189704

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'	3177	3026	10.48	51.07	0.73	0.85
2	A'	3082	2936	48.87	146.54	0.19	0.32
3	A'	3073	2927	7.58	86.46	0.03	0.06
4	A'	1467	1397	14.14	12.41	0.74	0.85
5	A'	1438	1370	78.11	2.36	0.42	0.59
6	A'	1377	1311	2.05	0.67	0.75	0.85
7	A'	1169	1114	102.64	3.10	0.62	0.77
8	A'	1156	1101	35.67	3.04	0.39	0.56
9	A'	883	841	8.29	5.47	0.24	0.38
10	A'	571	544	5.76	0.87	0.55	0.71
11	A'	470	447	12.96	1.03	0.63	0.78
12	A"	3177	3026	8.32	59.86	0.75	0.86
13	A"	1469	1399	0.01	8.42	0.75	0.86
14	A"	1391	1325	33.86	9.38	0.75	0.86
15	A"	1169	1113	159.41	2.49	0.75	0.86
16	A"	961	916	50.29	3.45	0.75	0.86
17	A"	383	365	0.11	0.39	0.75	0.86
18	A"	239	228	0.08	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.323	0.163	0.000
C2	-0.901	1.036	0.000
H3	1.271	0.725	0.000
F4	0.323	-0.648	1.098
F5	0.323	-0.648	-1.098
H6	-1.799	0.402	0.000
H7	-0.908	1.673	0.895
H8	-0.908	1.673	-0.895

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5036	1.1025	1.3648	1.3648	2.1357	2.1439	2.1439
C2	1.5036		2.1948	2.3534	2.3534	1.0990	1.0983	1.0983
H3	1.1025	2.1948		1.9973	1.9973	3.0876	2.5396	2.5396
F4	1.3648	2.3534	1.9973		2.1962	2.6099	2.6346	3.2972
F5	1.3648	2.3534	1.9973	2.1962		2.6099	3.2972	2.6346
H6	2.1357	1.0990	3.0876	2.6099	2.6099		1.7913	1.7913
H7	2.1439	1.0983	2.5396	2.6346	3.2972	1.7913		1.7895
H8	2.1439	1.0983	2.5396	3.2972	2.6346	1.7913	1.7895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.302	C1	C2	H7	109.990
C1	C2	H8	109.990	C2	C1	H3	113.856
C2	C1	F4	110.168	C2	C1	F5	110.168
H3	C1	F4	107.623	H3	C1	F5	107.623
F4	C1	F5	107.140	H6	C2	H7	109.217
H6	C2	H8	109.217	H7	C2	H8	109.106

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

using model chemistry: wB97X-D/cc-pVDZ

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	0.338
2	C	-0.112
3	H	0.029
4	F	-0.221
5	F	-0.221
6	H	0.068
7	H	0.060
8	H	0.060

	x	y	z	Total
	-0.325	2.082	0.000	2.107
CHELPG
AIM
ESP

	x	y	z
x	3.520	-0.087	0.000
y	-0.087	3.448	0.000
z	0.000	0.000	3.450

<r²>	71.858
(<r²>)^1/2	8.477

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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