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	hartrees
Energy at 0K	-278.315099
Energy at 298.15K
HF Energy	-278.315099
Nuclear repulsion energy	128.638955

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'	3181	3058	33.76	24.18	0.49	0.66
2	A'	3150	3028	24.20	106.79	0.34	0.51
3	A'	3072	2953	3.57	129.90	0.01	0.02
4	A'	1501	1443	9.90	11.94	0.75	0.85
5	A'	1454	1398	49.00	2.21	0.66	0.80
6	A'	1381	1327	23.05	3.68	0.66	0.80
7	A'	1168	1123	32.17	4.38	0.40	0.57
8	A'	1104	1061	88.68	4.26	0.54	0.70
9	A'	850	817	14.15	9.11	0.16	0.28
10	A'	526	506	9.63	1.80	0.42	0.59
11	A'	425	408	15.83	1.71	0.72	0.84
12	A"	3169	3047	15.40	50.14	0.75	0.86
13	A"	1505	1447	8.08	11.20	0.75	0.86
14	A"	1363	1310	23.27	6.55	0.75	0.86
15	A"	1130	1087	102.00	5.40	0.75	0.86
16	A"	896	861	94.39	7.13	0.75	0.86
17	A"	365	350	0.17	0.63	0.75	0.86
18	A"	226	217	0.09	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.327	0.192	0.000
C2	-0.912	1.056	0.000
H3	1.284	0.724	0.000
F4	0.327	-0.668	1.142
F5	0.327	-0.668	-1.142
H6	-1.806	0.425	0.000
H7	-0.925	1.692	0.892
H8	-0.925	1.692	-0.892

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5105	1.0946	1.4297	1.4297	2.1452	2.1474	2.1474
C2	1.5105		2.2205	2.4108	2.4108	1.0944	1.0952	1.0952
H3	1.0946	2.2205		2.0387	2.0387	3.1037	2.5708	2.5708
F4	1.4297	2.4108	2.0387		2.2849	2.6545	2.6825	3.3574
F5	1.4297	2.4108	2.0387	2.2849		2.6545	3.3574	2.6825
H6	2.1452	1.0944	3.1037	2.6545	2.6545		1.7825	1.7825
H7	2.1474	1.0952	2.5708	2.6825	3.3574	1.7825		1.7839
H8	2.1474	1.0952	2.5708	3.3574	2.6825	1.7825	1.7839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.843	C1	C2	H7	109.970
C1	C2	H8	109.970	C2	C1	H3	116.026
C2	C1	F4	110.127	C2	C1	F5	110.127
H3	C1	F4	106.981	H3	C1	F5	106.981
F4	C1	F5	106.082	H6	C2	H7	108.988
H6	C2	H8	108.988	H7	C2	H8	109.058

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

using model chemistry: B3LYP/SDD

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	0.243
2	C	-0.618
3	H	0.188
4	F	-0.247
5	F	-0.247
6	H	0.244
7	H	0.218
8	H	0.218

	x	y	z	Total
	-0.441	3.031	0.000	3.063
CHELPG
AIM
ESP

	x	y	z
x	3.083	-0.129	0.000
y	-0.129	3.294	0.000
z	0.000	0.000	3.449

<r²>	75.240
(<r²>)^1/2	8.674

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

using model chemistry: B3LYP/SDD

States and conformations

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