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	hartrees
Energy at 0K	-278.219563
Energy at 298.15K
HF Energy	-277.970201
Nuclear repulsion energy	132.089640

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'	3173	3173	15.26	36.40	0.69	0.82
2	A'	3118	3118	35.53	109.83	0.28	0.44
3	A'	3084	3084	2.53	132.67	0.01	0.02
4	A'	1504	1504	4.99	7.89	0.75	0.86
5	A'	1457	1457	67.89	1.88	0.54	0.70
6	A'	1411	1411	4.98	1.10	0.75	0.86
7	A'	1176	1176	29.49	1.66	0.02	0.04
8	A'	1149	1149	112.05	3.93	0.75	0.86
9	A'	880	880	10.58	6.14	0.21	0.34
10	A'	573	573	6.61	1.13	0.43	0.60
11	A'	470	470	13.48	1.18	0.65	0.79
12	A"	3169	3169	9.25	50.88	0.75	0.86
13	A"	1503	1503	0.84	6.16	0.75	0.86
14	A"	1416	1416	25.48	7.81	0.75	0.86
15	A"	1153	1153	135.98	2.26	0.75	0.86
16	A"	953	953	92.93	4.52	0.75	0.86
17	A"	387	387	0.10	0.40	0.75	0.86
18	A"	238	238	0.06	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.321	0.166	0.000
C2	-0.899	1.040	0.000
H3	1.265	0.711	0.000
F4	0.321	-0.650	1.102
F5	0.321	-0.650	-1.102
H6	-1.791	0.417	0.000
H7	-0.899	1.671	0.887
H8	-0.899	1.671	-0.887

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5006	1.0896	1.3714	1.3714	2.1269	2.1307	2.1307
C2	1.5006		2.1885	2.3578	2.3578	1.0881	1.0881	1.0881
H3	1.0896	2.1885		1.9894	1.9894	3.0698	2.5281	2.5281
F4	1.3714	2.3578	1.9894		2.2035	2.6103	2.6312	3.2910
F5	1.3714	2.3578	1.9894	2.2035		2.6103	3.2910	2.6312
H6	2.1269	1.0881	3.0698	2.6103	2.6103		1.7756	1.7756
H7	2.1307	1.0881	2.5281	2.6312	3.2910	1.7756		1.7734
H8	2.1307	1.0881	2.5281	3.2910	2.6312	1.7756	1.7734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.457	C1	C2	H7	109.754
C1	C2	H8	109.754	C2	C1	H3	114.390
C2	C1	F4	110.283	C2	C1	F5	110.283
H3	C1	F4	107.322	H3	C1	F5	107.322
F4	C1	F5	106.913	H6	C2	H7	109.356
H6	C2	H8	109.356	H7	C2	H8	109.149

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

using model chemistry: B2PLYP=FULLultrafine/TZVP

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	0.283
2	C	-0.313
3	H	0.085
4	F	-0.216
5	F	-0.216
6	H	0.132
7	H	0.122
8	H	0.122

	x	y	z	Total
	-0.356	2.376	0.000	2.403
CHELPG
AIM
ESP

	x	y	z
x	3.778	-0.085	-0.000
y	-0.085	3.853	0.002
z	-0.000	0.002	3.877

<r²>	72.431
(<r²>)^1/2	8.511

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

using model chemistry: B2PLYP=FULLultrafine/TZVP

States and conformations

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