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	hartrees
Energy at 0K	-278.422324
Energy at 298.15K
HF Energy	-278.422324
Nuclear repulsion energy	132.071801

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'	3129	3025	16.13	39.47	0.70	0.83
2	A'	3060	2958	38.49	123.36	0.24	0.39
3	A'	3050	2949	3.22	124.68	0.01	0.02
4	A'	1485	1435	4.63	6.92	0.75	0.86
5	A'	1432	1384	64.23	1.89	0.47	0.64
6	A'	1393	1346	2.96	0.86	0.56	0.71
7	A'	1160	1121	35.93	1.41	0.06	0.11
8	A'	1134	1096	102.27	3.53	0.68	0.81
9	A'	871	842	7.58	5.53	0.19	0.32
10	A'	567	548	5.59	0.90	0.44	0.61
11	A'	464	449	11.84	0.98	0.64	0.78
12	A"	3125	3021	10.77	53.56	0.75	0.86
13	A"	1486	1436	0.82	5.59	0.75	0.86
14	A"	1387	1340	18.52	5.61	0.75	0.86
15	A"	1141	1103	130.67	1.94	0.75	0.86
16	A"	943	912	79.36	3.17	0.75	0.86
17	A"	382	369	0.18	0.39	0.75	0.86
18	A"	229	221	0.07	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.322	0.165	0.000
C2	-0.900	1.040	0.000
H3	1.266	0.714	0.000
F4	0.322	-0.650	1.101
F5	0.322	-0.650	-1.101
H6	-1.792	0.415	0.000
H7	-0.904	1.672	0.887
H8	-0.904	1.672	-0.887

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5026	1.0919	1.3703	1.3703	2.1287	2.1350	2.1350
C2	1.5026		2.1901	2.3583	2.3583	1.0891	1.0890	1.0890
H3	1.0919	2.1901		1.9912	1.9912	3.0725	2.5319	2.5319
F4	1.3703	2.3583	1.9912		2.2028	2.6108	2.6342	3.2934
F5	1.3703	2.3583	1.9912	2.2028		2.6108	3.2934	2.6342
H6	2.1287	1.0891	3.0725	2.6108	2.6108		1.7763	1.7763
H7	2.1350	1.0890	2.5319	2.6342	3.2934	1.7763		1.7737
H8	2.1350	1.0890	2.5319	3.2934	2.6342	1.7763	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.402	C1	C2	H7	109.912
C1	C2	H8	109.912	C2	C1	H3	114.232
C2	C1	F4	110.258	C2	C1	F5	110.258
H3	C1	F4	107.403	H3	C1	F5	107.403
F4	C1	F5	106.979	H6	C2	H7	109.276
H6	C2	H8	109.276	H7	C2	H8	109.045

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

using model chemistry: B3LYP/cc-pVTZ

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	0.372
2	C	-0.287
3	H	0.038
4	F	-0.217
5	F	-0.217
6	H	0.109
7	H	0.101
8	H	0.101

	x	y	z	Total
	-0.341	2.156	0.000	2.182
CHELPG
AIM
ESP	-2.106	0.694	0.000	2.218

	x	y	z
x	3.990	-0.150	0.000
y	-0.150	3.975	0.000
z	0.000	0.000	3.963

<r²>	72.269
(<r²>)^1/2	8.501

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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