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	hartrees
Energy at 0K	-278.417185
Energy at 298.15K
HF Energy	-278.417185
Nuclear repulsion energy	131.905950

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'	3132	3033	17.68	39.40	0.72	0.84
2	A'	3059	2962	38.90	132.56	0.22	0.36
3	A'	3048	2951	4.47	119.40	0.01	0.02
4	A'	1494	1447	3.99	6.88	0.75	0.86
5	A'	1430	1385	58.48	1.82	0.50	0.67
6	A'	1390	1346	5.45	1.03	0.51	0.67
7	A'	1157	1120	30.01	1.49	0.02	0.04
8	A'	1131	1096	106.98	3.65	0.71	0.83
9	A'	865	838	7.80	5.81	0.19	0.31
10	A'	556	538	5.16	0.93	0.46	0.63
11	A'	454	440	11.77	1.00	0.65	0.78
12	A"	3126	3027	12.83	54.01	0.75	0.86
13	A"	1495	1448	0.72	5.81	0.75	0.86
14	A"	1379	1335	17.76	5.27	0.75	0.86
15	A"	1137	1101	129.67	1.94	0.75	0.86
16	A"	939	909	81.82	3.30	0.75	0.86
17	A"	370	358	0.14	0.39	0.75	0.86
18	A"	225	218	0.07	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.323	0.168	0.000
C2	-0.903	1.038	0.000
H3	1.269	0.715	0.000
F4	0.323	-0.650	1.103
F5	0.323	-0.650	-1.103
H6	-1.793	0.408	0.000
H7	-0.908	1.671	0.888
H8	-0.908	1.671	-0.888

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5043	1.0928	1.3728	1.3728	2.1302	2.1362	2.1362
C2	1.5043		2.1967	2.3604	2.3604	1.0902	1.0905	1.0905
H3	1.0928	2.1967		1.9935	1.9935	3.0779	2.5382	2.5382
F4	1.3728	2.3604	1.9935		2.2051	2.6107	2.6358	3.2963
F5	1.3728	2.3604	1.9935	2.2051		2.6107	3.2963	2.6358
H6	2.1302	1.0902	3.0779	2.6107	2.6107		1.7794	1.7794
H7	2.1362	1.0905	2.5382	2.6358	3.2963	1.7794		1.7769
H8	2.1362	1.0905	2.5382	3.2963	2.6358	1.7794	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.346	C1	C2	H7	109.805
C1	C2	H8	109.805	C2	C1	H3	114.596
C2	C1	F4	110.168	C2	C1	F5	110.168
H3	C1	F4	107.358	H3	C1	F5	107.358
F4	C1	F5	106.858	H6	C2	H7	109.375
H6	C2	H8	109.375	H7	C2	H8	109.121

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

using model chemistry: TPSSh/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	0.361
2	C	-0.221
3	H	0.026
4	F	-0.209
5	F	-0.209
6	H	0.091
7	H	0.081
8	H	0.081

	x	y	z	Total
	-0.342	2.124	0.000	2.152
CHELPG
AIM
ESP

	x	y	z
x	4.012	-0.168	0.000
y	-0.168	4.007	0.000
z	0.000	0.000	3.993

<r²>	72.267
(<r²>)^1/2	8.501

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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