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	hartrees
Energy at 0K	-277.070284
Energy at 298.15K
HF Energy	-277.070284
Nuclear repulsion energy	134.009285

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'	3268	2962	51.36	24.61	0.24	0.39
2	A'	3241	2938	19.19	118.47	0.38	0.55
3	A'	3185	2887	5.72	137.01	0.01	0.03
4	A'	1602	1452	12.39	6.10	0.73	0.84
5	A'	1577	1429	67.63	1.35	0.16	0.28
6	A'	1517	1375	2.71	0.49	0.72	0.84
7	A'	1273	1154	101.58	2.09	0.43	0.61
8	A'	1238	1122	60.58	3.99	0.42	0.59
9	A'	936	848	9.08	6.29	0.17	0.30
10	A'	622	563	6.92	0.69	0.44	0.61
11	A'	508	460	15.95	0.76	0.54	0.70
12	A"	3259	2954	20.21	50.93	0.75	0.86
13	A"	1604	1454	0.03	4.08	0.75	0.86
14	A"	1526	1383	28.92	4.71	0.75	0.86
15	A"	1272	1153	179.41	2.27	0.75	0.86
16	A"	1054	956	63.86	3.18	0.75	0.86
17	A"	410	372	0.07	0.21	0.75	0.86
18	A"	252	228	0.07	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.321	0.156	0.000
C2	-0.897	1.033	0.000
H3	1.251	0.706	0.000
F4	0.321	-0.643	1.076
F5	0.321	-0.643	-1.076
H6	-1.787	0.417	0.000
H7	-0.896	1.660	0.881
H8	-0.896	1.660	-0.881

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5013	1.0803	1.3402	1.3402	2.1241	2.1265	2.1265
C2	1.5013		2.1726	2.3347	2.3347	1.0818	1.0816	1.0816
H3	1.0803	2.1726		1.9602	1.9602	3.0512	2.5093	2.5093
F4	1.3402	2.3347	1.9602		2.1526	2.5934	2.6121	3.2584
F5	1.3402	2.3347	1.9602	2.1526		2.5934	3.2584	2.6121
H6	2.1241	1.0818	3.0512	2.5934	2.5934		1.7645	1.7645
H7	2.1265	1.0816	2.5093	2.6121	3.2584	1.7645		1.7628
H8	2.1265	1.0816	2.5093	3.2584	2.6121	1.7645	1.7628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.562	C1	C2	H7	109.760
C1	C2	H8	109.760	C2	C1	H3	113.615
C2	C1	F4	110.372	C2	C1	F5	110.372
H3	C1	F4	107.675	H3	C1	F5	107.675
F4	C1	F5	106.855	H6	C2	H7	109.295
H6	C2	H8	109.295	H7	C2	H8	109.152

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

using model chemistry: HF/Def2TZVPP

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	0.508
2	C	-0.162
3	H	0.013
4	F	-0.280
5	F	-0.280
6	H	0.075
7	H	0.064
8	H	0.064

	x	y	z	Total
	-0.317	2.323	0.000	2.344
CHELPG
AIM
ESP

	x	y	z
x	3.694	-0.092	0.000
y	-0.092	3.712	0.000
z	0.000	0.000	3.712

<r²>	70.724
(<r²>)^1/2	8.410

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

using model chemistry: HF/Def2TZVPP

States and conformations

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