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	hartrees
Energy at 0K	-62.103047
Energy at 298.15K
HF Energy	-62.103047
Nuclear repulsion energy	76.037942

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'	3158	3158	33.94	35.83	0.68	0.81
2	A'	3111	3111	43.76	123.63	0.29	0.44
3	A'	3070	3070	6.01	120.25	0.01	0.03
4	A'	1502	1502	6.01	10.13	0.75	0.86
5	A'	1459	1459	77.26	2.46	0.39	0.56
6	A'	1396	1396	6.41	1.21	0.74	0.85
7	A'	1168	1168	52.22	1.92	0.11	0.20
8	A'	1149	1149	86.21	4.79	0.69	0.82
9	A'	874	874	8.86	7.35	0.22	0.37
10	A'	564	564	6.49	1.01	0.49	0.66
11	A'	462	462	13.18	1.07	0.61	0.76
12	A"	3157	3157	20.13	52.95	0.75	0.86
13	A"	1503	1503	0.72	7.92	0.75	0.86
14	A"	1408	1408	31.38	8.78	0.75	0.86
15	A"	1156	1156	160.01	2.69	0.75	0.86
16	A"	955	955	77.65	5.01	0.75	0.86
17	A"	380	380	0.08	0.31	0.75	0.86
18	A"	230	230	0.06	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.326	0.166	0.000
C2	-0.910	1.044	0.000
H3	1.272	0.718	0.000
F4	0.326	-0.653	1.105
F5	0.326	-0.653	-1.105
H6	-1.804	0.414	0.000
H7	-0.913	1.678	0.892
H8	-0.913	1.678	-0.892

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5155	1.0959	1.3757	1.3757	2.1441	2.1485	2.1485
C2	1.5155		2.2062	2.3723	2.3723	1.0941	1.0942	1.0942
H3	1.0959	2.2062		1.9994	1.9994	3.0914	2.5483	2.5483
F4	1.3757	2.3723	1.9994		2.2108	2.6261	2.6483	3.3102
F5	1.3757	2.3723	1.9994	2.2108		2.6261	3.3102	2.6483
H6	2.1441	1.0941	3.0914	2.6261	2.6261		1.7851	1.7851
H7	2.1485	1.0942	2.5483	2.6483	3.3102	1.7851		1.7837
H8	2.1485	1.0942	2.5483	3.3102	2.6483	1.7851	1.7837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.432	C1	C2	H7	109.777
C1	C2	H8	109.777	C2	C1	H3	114.345
C2	C1	F4	110.179	C2	C1	F5	110.179
H3	C1	F4	107.445	H3	C1	F5	107.445
F4	C1	F5	106.936	H6	C2	H7	109.324
H6	C2	H8	109.324	H7	C2	H8	109.190

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

using model chemistry: wB97X-D/CEP-121G*

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	0.366
2	C	-0.586
3	H	0.138
4	F	-0.251
5	F	-0.251
6	H	0.200
7	H	0.193
8	H	0.193

	x	y	z	Total
	-0.335	2.314	0.000	2.338
CHELPG
AIM
ESP

	x	y	z
x	3.738	-0.057	0.000
y	-0.057	3.783	0.000
z	0.000	0.000	3.784

<r²>	61.602
(<r²>)^1/2	7.849

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

using model chemistry: wB97X-D/CEP-121G*

States and conformations

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