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	hartrees
Energy at 0K	-277.060220
Energy at 298.15K
HF Energy	-277.060220
Nuclear repulsion energy	133.981251

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'	3265	2973	49.25	24.52	0.20	0.34
2	A'	3239	2949	16.23	114.63	0.35	0.51
3	A'	3182	2897	5.49	148.25	0.01	0.02
4	A'	1602	1459	11.04	4.31	0.73	0.84
5	A'	1576	1435	65.15	0.91	0.13	0.24
6	A'	1516	1380	2.98	0.54	0.44	0.61
7	A'	1272	1158	95.35	2.47	0.30	0.47
8	A'	1239	1128	63.16	3.75	0.43	0.60
9	A'	936	852	9.10	7.01	0.12	0.22
10	A'	621	565	6.75	0.65	0.30	0.46
11	A'	508	462	16.08	0.74	0.48	0.65
12	A"	3256	2964	19.63	47.44	0.75	0.86
13	A"	1604	1460	0.09	2.64	0.75	0.86
14	A"	1521	1385	26.99	3.38	0.75	0.86
15	A"	1269	1155	178.56	2.28	0.75	0.86
16	A"	1053	959	66.81	2.28	0.75	0.86
17	A"	411	374	0.09	0.25	0.75	0.86
18	A"	252	229	0.06	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.321	0.156	0.000
C2	-0.898	1.033	0.000
H3	1.251	0.706	0.000
F4	0.321	-0.643	1.076
F5	0.321	-0.643	-1.076
H6	-1.787	0.417	0.000
H7	-0.897	1.660	0.881
H8	-0.897	1.660	-0.881

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5014	1.0804	1.3407	1.3407	2.1243	2.1264	2.1264
C2	1.5014		2.1735	2.3352	2.3352	1.0818	1.0817	1.0817
H3	1.0804	2.1735		1.9607	1.9607	3.0520	2.5101	2.5101
F4	1.3407	2.3352	1.9607		2.1527	2.5936	2.6125	3.2589
F5	1.3407	2.3352	1.9607	2.1527		2.5936	3.2589	2.6125
H6	2.1243	1.0818	3.0520	2.5936	2.5936		1.7647	1.7647
H7	2.1264	1.0817	2.5101	2.6125	3.2589	1.7647		1.7630
H8	2.1264	1.0817	2.5101	3.2589	2.6125	1.7647	1.7630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.573	C1	C2	H7	109.741
C1	C2	H8	109.741	C2	C1	H3	113.679
C2	C1	F4	110.370	C2	C1	F5	110.370
H3	C1	F4	107.671	H3	C1	F5	107.671
F4	C1	F5	106.795	H6	C2	H7	109.305
H6	C2	H8	109.305	H7	C2	H8	109.158

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

using model chemistry: HF/aug-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	0.613
2	C	-1.011
3	H	0.339
4	F	-0.441
5	F	-0.441
6	H	0.285
7	H	0.328
8	H	0.328

	x	y	z	Total
	-0.321	2.349	0.000	2.370
CHELPG
AIM
ESP

	x	y	z
x	3.953	-0.140	0.000
y	-0.140	3.960	0.000
z	0.000	0.000	3.929

<r²>	70.782
(<r²>)^1/2	8.413

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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