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	hartrees
Energy at 0K	-277.078838
Energy at 298.15K
HF Energy	-277.078838
Nuclear repulsion energy	134.060110

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'	3265	2966	48.77	24.47	0.23	0.37
2	A'	3238	2941	17.61	114.43	0.34	0.51
3	A'	3182	2891	5.52	148.09	0.01	0.02
4	A'	1602	1456	11.13	4.30	0.73	0.84
5	A'	1576	1432	65.15	0.91	0.13	0.24
6	A'	1517	1378	2.66	0.53	0.44	0.61
7	A'	1271	1155	94.31	2.46	0.29	0.45
8	A'	1238	1125	64.60	3.77	0.43	0.61
9	A'	936	850	9.13	7.03	0.12	0.22
10	A'	622	565	6.66	0.65	0.29	0.45
11	A'	508	461	15.98	0.74	0.47	0.64
12	A"	3255	2958	19.74	47.30	0.75	0.86
13	A"	1604	1457	0.08	2.60	0.75	0.86
14	A"	1524	1384	26.60	3.42	0.75	0.86
15	A"	1268	1152	178.02	2.23	0.75	0.86
16	A"	1052	956	67.57	2.27	0.75	0.86
17	A"	410	373	0.08	0.25	0.75	0.86
18	A"	251	228	0.06	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.321	0.155	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	0.418	0.000
H7	-0.896	1.659	0.881
H8	-0.896	1.659	-0.881

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5013	1.0801	1.3395	1.3395	2.1241	2.1260	2.1260
C2	1.5013		2.1723	2.3342	2.3342	1.0814	1.0812	1.0812
H3	1.0801	2.1723		1.9594	1.9594	3.0507	2.5086	2.5086
F4	1.3395	2.3342	1.9594		2.1513	2.5932	2.6114	3.2574
F5	1.3395	2.3342	1.9594	2.1513		2.5932	3.2574	2.6114
H6	2.1241	1.0814	3.0507	2.5932	2.5932		1.7638	1.7638
H7	2.1260	1.0812	2.5086	2.6114	3.2574	1.7638		1.7621
H8	2.1260	1.0812	2.5086	3.2574	2.6114	1.7638	1.7621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.588	C1	C2	H7	109.751
C1	C2	H8	109.751	C2	C1	H3	113.607
C2	C1	F4	110.378	C2	C1	F5	110.378
H3	C1	F4	107.679	H3	C1	F5	107.679
F4	C1	F5	106.843	H6	C2	H7	109.293
H6	C2	H8	109.293	H7	C2	H8	109.148

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

using model chemistry: HF/aug-cc-pVQZ

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	1.043
2	C	-0.926
3	H	0.367
4	F	-0.672
5	F	-0.672
6	H	0.264
7	H	0.298
8	H	0.298

	x	y	z	Total
	-0.319	2.335	0.000	2.357
CHELPG
AIM
ESP

	x	y	z
x	3.958	-0.139	0.000
y	-0.139	3.961	0.000
z	0.000	0.000	3.928

<r²>	70.711
(<r²>)^1/2	8.409

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

using model chemistry: HF/aug-cc-pVQZ

States and conformations

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