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	hartrees
Energy at 0K	-278.119107
Energy at 298.15K
HF Energy	-278.119107
Nuclear repulsion energy	131.298658

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'	3074	3053	11.67	43.84	0.73	0.84
2	A'	2989	2969	2.22	146.66	0.01	0.01
3	A'	2970	2950	45.24	111.78	0.27	0.43
4	A'	1431	1421	4.82	7.20	0.75	0.85
5	A'	1373	1364	68.69	2.51	0.57	0.72
6	A'	1335	1326	1.09	0.87	0.53	0.70
7	A'	1119	1111	27.80	1.48	0.04	0.07
8	A'	1101	1093	102.86	3.30	0.73	0.85
9	A'	846	840	6.57	5.45	0.21	0.34
10	A'	548	544	4.64	0.98	0.46	0.63
11	A'	449	445	10.31	1.06	0.66	0.80
12	A"	3071	3050	8.63	54.66	0.75	0.86
13	A"	1432	1422	0.87	5.88	0.75	0.86
14	A"	1329	1320	16.43	6.39	0.75	0.86
15	A"	1097	1090	130.68	1.92	0.75	0.86
16	A"	904	898	72.56	3.10	0.75	0.86
17	A"	369	367	0.26	0.45	0.75	0.86
18	A"	223	221	0.06	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.323	0.166	0.000
C2	-0.901	1.043	0.000
H3	1.277	0.719	0.000
F4	0.323	-0.653	1.110
F5	0.323	-0.653	-1.110
H6	-1.800	0.414	0.000
H7	-0.905	1.681	0.893
H8	-0.905	1.681	-0.893

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5057	1.1029	1.3796	1.3796	2.1375	2.1441	2.1441
C2	1.5057		2.2022	2.3681	2.3681	1.0973	1.0972	1.0972
H3	1.1029	2.2022		2.0065	2.0065	3.0924	2.5460	2.5460
F4	1.3796	2.3681	2.0065		2.2198	2.6227	2.6457	3.3114
F5	1.3796	2.3681	2.0065	2.2198		2.6227	3.3114	2.6457
H6	2.1375	1.0973	3.0924	2.6227	2.6227		1.7897	1.7897
H7	2.1441	1.0972	2.5460	2.6457	3.3114	1.7897		1.7863
H8	2.1441	1.0972	2.5460	3.3114	2.6457	1.7897	1.7863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.399	C1	C2	H7	109.930
C1	C2	H8	109.930	C2	C1	H3	114.290
C2	C1	F4	110.240	C2	C1	F5	110.240
H3	C1	F4	107.322	H3	C1	F5	107.322
F4	C1	F5	107.124	H6	C2	H7	109.289
H6	C2	H8	109.289	H7	C2	H8	108.985

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

using model chemistry: PBEPBEultrafine/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	0.320
2	C	-0.293
3	H	0.024
4	F	-0.183
5	F	-0.183
6	H	0.110
7	H	0.103
8	H	0.103

	x	y	z	Total
	-0.351	2.029	0.000	2.059
CHELPG
AIM
ESP

	x	y	z
x	4.191	-0.178	0.000
y	-0.178	4.158	0.000
z	0.000	0.000	4.132

<r²>	72.893
(<r²>)^1/2	8.538

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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