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	hartrees
Energy at 0K	-278.048058
Energy at 298.15K
HF Energy	-277.852075
Nuclear repulsion energy	132.019414

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'	3197	3035	16.42	41.15	0.73	0.84
2	A'	3130	2971	52.78	103.29	0.28	0.43
3	A'	3107	2949	3.78	88.72	0.02	0.04
4	A'	1536	1458	4.20	15.77	0.75	0.86
5	A'	1483	1408	68.83	3.52	0.69	0.82
6	A'	1433	1360	8.61	1.25	0.75	0.85
7	A'	1193	1132	34.21	1.67	0.05	0.10
8	A'	1170	1110	87.06	5.17	0.75	0.86
9	A'	894	848	8.23	6.67	0.23	0.38
10	A'	569	540	6.39	0.82	0.51	0.68
11	A'	465	441	12.19	1.02	0.65	0.79
12	A"	3193	3031	11.96	53.90	0.75	0.86
13	A"	1538	1460	0.09	11.54	0.75	0.86
14	A"	1443	1370	39.67	9.57	0.75	0.86
15	A"	1193	1132	126.27	3.15	0.75	0.86
16	A"	987	937	56.69	5.27	0.75	0.86
17	A"	382	362	0.06	0.23	0.75	0.86
18	A"	257	244	0.08	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.326	0.166	0.000
C2	-0.907	1.028	0.000
H3	1.263	0.727	0.000
F4	0.326	-0.644	1.105
F5	0.326	-0.644	-1.105
H6	-1.789	0.385	0.000
H7	-0.924	1.661	0.890
H8	-0.924	1.661	-0.890

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5040	1.0930	1.3705	1.3705	2.1257	2.1414	2.1414
C2	1.5040		2.1910	2.3533	2.3533	1.0915	1.0915	1.0915
H3	1.0930	2.1910		1.9956	1.9956	3.0713	2.5389	2.5389
F4	1.3705	2.3533	1.9956		2.2103	2.5985	2.6305	3.2943
F5	1.3705	2.3533	1.9956	2.2103		2.5985	3.2943	2.6305
H6	2.1257	1.0915	3.0713	2.5985	2.5985		1.7792	1.7792
H7	2.1414	1.0915	2.5389	2.6305	3.2943	1.7792		1.7793
H8	2.1414	1.0915	2.5389	3.2943	2.6305	1.7792	1.7793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	108.928	C1	C2	H7	110.170
C1	C2	H8	110.170	C2	C1	H3	114.123
C2	C1	F4	109.820	C2	C1	F5	109.820
H3	C1	F4	107.675	H3	C1	F5	107.675
F4	C1	F5	107.491	H6	C2	H7	109.182
H6	C2	H8	109.182	H7	C2	H8	109.188

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

using model chemistry: B2PLYP/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	0.480
2	C	-0.524
3	H	0.130
4	F	-0.307
5	F	-0.307
6	H	0.185
7	H	0.172
8	H	0.172

	x	y	z	Total
	-0.313	1.985	0.000	2.009
CHELPG
AIM
ESP

	x	y	z
x	3.408	-0.054	-0.000
y	-0.054	3.392	0.002
z	-0.000	0.002	3.422

<r²>	72.000
(<r²>)^1/2	8.485

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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