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	hartrees
Energy at 0K	-276.950928
Energy at 298.15K
HF Energy	-276.950928
Nuclear repulsion energy	133.651560

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'	3298	2977	56.84	23.55	0.29	0.45
2	A'	3275	2956	26.42	121.63	0.43	0.60
3	A'	3207	2895	6.37	103.10	0.02	0.05
4	A'	1614	1457	17.90	14.97	0.74	0.85
5	A'	1591	1436	68.99	2.16	0.46	0.63
6	A'	1526	1378	5.32	0.75	0.75	0.85
7	A'	1280	1155	99.71	2.43	0.43	0.60
8	A'	1248	1126	52.59	5.24	0.57	0.72
9	A'	944	853	10.52	7.07	0.22	0.37
10	A'	613	554	8.35	0.67	0.52	0.69
11	A'	503	454	16.47	0.79	0.55	0.71
12	A"	3288	2968	21.39	57.80	0.75	0.86
13	A"	1617	1459	0.64	9.25	0.75	0.86
14	A"	1547	1396	44.55	9.95	0.75	0.86
15	A"	1294	1168	164.93	2.92	0.75	0.86
16	A"	1066	962	52.05	4.89	0.75	0.86
17	A"	408	368	0.01	0.14	0.75	0.86
18	A"	257	232	0.08	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.324	0.159	0.000
C2	-0.903	1.025	0.000
H3	1.251	0.716	0.000
F4	0.324	-0.640	1.083
F5	0.324	-0.640	-1.083
H6	-1.785	0.397	0.000
H7	-0.913	1.653	0.883
H8	-0.913	1.653	-0.883

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5015	1.0811	1.3462	1.3462	2.1222	2.1310	2.1310
C2	1.5015		2.1753	2.3349	2.3349	1.0833	1.0833	1.0833
H3	1.0811	2.1753		1.9676	1.9676	3.0523	2.5177	2.5177
F4	1.3462	2.3349	1.9676		2.1659	2.5876	2.6136	3.2641
F5	1.3462	2.3349	1.9676	2.1659		2.5876	3.2641	2.6136
H6	2.1222	1.0833	3.0523	2.5876	2.5876		1.7658	1.7658
H7	2.1310	1.0833	2.5177	2.6136	3.2641	1.7658		1.7655
H8	2.1310	1.0833	2.5177	3.2641	2.6136	1.7658	1.7655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.305	C1	C2	H7	110.011
C1	C2	H8	110.011	C2	C1	H3	113.771
C2	C1	F4	110.038	C2	C1	F5	110.038
H3	C1	F4	107.815	H3	C1	F5	107.815
F4	C1	F5	107.117	H6	C2	H7	109.173
H6	C2	H8	109.173	H7	C2	H8	109.149

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	0.673
2	C	-0.409
3	H	0.098
4	F	-0.391
5	F	-0.391
6	H	0.150
7	H	0.134
8	H	0.134

	x	y	z	Total
	-0.293	2.226	0.000	2.245
CHELPG
AIM
ESP

	x	y	z
x	3.293	-0.019	0.000
y	-0.019	3.239	0.000
z	0.000	0.000	3.255

<r²>	70.819
(<r²>)^1/2	8.415

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-)