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	hartrees
Energy at 0K	-278.155254
Energy at 298.15K
HF Energy	-278.155254
Nuclear repulsion energy	132.713472

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	3035	12.23	40.54	0.71	0.83
2	A'	3072	2952	39.23	140.28	0.19	0.31
3	A'	3069	2949	4.08	104.28	0.01	0.03
4	A'	1478	1420	6.18	6.76	0.74	0.85
5	A'	1435	1379	76.53	1.86	0.39	0.56
6	A'	1385	1331	0.57	0.57	0.63	0.77
7	A'	1169	1123	84.32	2.18	0.45	0.62
8	A'	1154	1109	51.63	2.78	0.42	0.60
9	A'	882	847	6.22	5.24	0.20	0.33
10	A'	573	550	4.94	0.83	0.47	0.64
11	A'	470	451	12.18	0.89	0.63	0.77
12	A"	3157	3034	8.28	51.26	0.75	0.86
13	A"	1479	1422	0.49	4.98	0.75	0.86
14	A"	1389	1335	20.76	5.81	0.75	0.86
15	A"	1160	1115	155.67	2.01	0.75	0.86
16	A"	957	920	55.34	2.86	0.75	0.86
17	A"	383	368	0.20	0.36	0.75	0.86
18	A"	231	222	0.07	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.321	0.163	0.000
C2	-0.896	1.034	0.000
H3	1.264	0.716	0.000
F4	0.321	-0.646	1.094
F5	0.321	-0.646	-1.094
H6	-1.788	0.407	0.000
H7	-0.901	1.666	0.887
H8	-0.901	1.666	-0.887

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.4969	1.0938	1.3611	1.3611	2.1230	2.1306	2.1306
C2	1.4969		2.1841	2.3459	2.3459	1.0898	1.0895	1.0895
H3	1.0938	2.1841		1.9861	1.9861	3.0680	2.5254	2.5254
F4	1.3611	2.3459	1.9861		2.1888	2.5991	2.6235	3.2814
F5	1.3611	2.3459	1.9861	2.1888		2.5991	3.2814	2.6235
H6	2.1230	1.0898	3.0680	2.5991	2.5991		1.7774	1.7774
H7	2.1306	1.0895	2.5254	2.6235	3.2814	1.7774		1.7748
H8	2.1306	1.0895	2.5254	3.2814	2.6235	1.7774	1.7748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.306	C1	C2	H7	109.929
C1	C2	H8	109.929	C2	C1	H3	114.018
C2	C1	F4	110.245	C2	C1	F5	110.245
H3	C1	F4	107.505	H3	C1	F5	107.505
F4	C1	F5	107.036	H6	C2	H7	109.290
H6	C2	H8	109.290	H7	C2	H8	109.081

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

using model chemistry: HSEh1PBE/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	0.352
2	C	-0.292
3	H	0.032
4	F	-0.203
5	F	-0.203
6	H	0.110
7	H	0.102
8	H	0.102

	x	y	z	Total
	-0.340	2.106	0.000	2.133
CHELPG
AIM
ESP

	x	y	z
x	3.966	-0.143	0.000
y	-0.143	3.940	0.000
z	0.000	0.000	3.921

<r²>	71.585
(<r²>)^1/2	8.461

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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