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	hartrees
Energy at 0K	-278.052213
Energy at 298.15K
HF Energy	-277.852098
Nuclear repulsion energy	132.057640

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	3032	16.35	41.16	0.73	0.84
2	A'	3130	2968	52.86	103.26	0.28	0.43
3	A'	3107	2947	3.77	88.62	0.02	0.04
4	A'	1536	1457	4.22	15.77	0.75	0.86
5	A'	1483	1407	68.98	3.52	0.69	0.82
6	A'	1433	1359	8.58	1.25	0.75	0.85
7	A'	1193	1132	34.48	1.67	0.05	0.10
8	A'	1170	1110	86.80	5.16	0.75	0.86
9	A'	894	848	8.19	6.66	0.23	0.38
10	A'	569	540	6.37	0.82	0.51	0.68
11	A'	465	441	12.19	1.02	0.65	0.79
12	A"	3193	3028	11.91	53.85	0.75	0.86
13	A"	1538	1459	0.09	11.52	0.75	0.86
14	A"	1443	1369	39.65	9.59	0.75	0.86
15	A"	1194	1132	126.49	3.14	0.75	0.86
16	A"	988	937	56.50	5.26	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	0.325	0.166	0.000
C2	-0.906	1.028	0.000
H3	1.263	0.727	0.000
F4	0.325	-0.644	1.105
F5	0.325	-0.644	-1.105
H6	-1.788	0.385	0.000
H7	-0.924	1.660	0.890
H8	-0.924	1.660	-0.890

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5035	1.0929	1.3700	1.3700	2.1252	2.1410	2.1410
C2	1.5035		2.1905	2.3525	2.3525	1.0914	1.0914	1.0914
H3	1.0929	2.1905		1.9952	1.9952	3.0707	2.5384	2.5384
F4	1.3700	2.3525	1.9952		2.2096	2.5978	2.6299	3.2935
F5	1.3700	2.3525	1.9952	2.2096		2.5978	3.2935	2.6299
H6	2.1252	1.0914	3.0707	2.5978	2.5978		1.7790	1.7790
H7	2.1410	1.0914	2.5384	2.6299	3.2935	1.7790		1.7790
H8	2.1410	1.0914	2.5384	3.2935	2.6299	1.7790	1.7790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	108.927	C1	C2	H7	110.177
C1	C2	H8	110.177	C2	C1	H3	114.119
C2	C1	F4	109.819	C2	C1	F5	109.819
H3	C1	F4	107.677	H3	C1	F5	107.677
F4	C1	F5	107.495	H6	C2	H7	109.178
H6	C2	H8	109.178	H7	C2	H8	109.183

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

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for CH3CHF2 (Ethane, 1,1-difluoro-)

using model chemistry: B2PLYP=FULL/6-31G*

States and conformations

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