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	hartrees
Energy at 0K	-278.238043
Energy at 298.15K
HF Energy	-278.238043
Nuclear repulsion energy	131.170658

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'	3087	3087	29.38	44.82	0.73	0.84
2	A'	3013	3013	57.27	139.17	0.25	0.39
3	A'	3002	3002	9.27	98.70	0.02	0.04
4	A'	1475	1475	5.14	10.53	0.75	0.86
5	A'	1412	1412	67.68	3.82	0.57	0.72
6	A'	1369	1369	8.11	1.16	0.75	0.85
7	A'	1142	1142	26.47	1.00	0.02	0.04
8	A'	1100	1100	117.65	3.90	0.75	0.86
9	A'	850	850	10.37	5.73	0.24	0.39
10	A'	553	553	6.10	1.10	0.53	0.69
11	A'	454	454	10.95	1.27	0.67	0.80
12	A"	3081	3081	21.11	60.00	0.75	0.86
13	A"	1476	1476	0.68	8.31	0.75	0.86
14	A"	1376	1376	25.23	9.58	0.75	0.86
15	A"	1117	1117	118.60	2.40	0.75	0.86
16	A"	914	914	99.91	4.02	0.75	0.86
17	A"	376	376	0.14	0.51	0.75	0.86
18	A"	246	246	0.07	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.324	0.165	0.000
C2	-0.904	1.043	0.000
H3	1.276	0.714	0.000
F4	0.324	-0.652	1.113
F5	0.324	-0.652	-1.113
H6	-1.801	0.416	0.000
H7	-0.913	1.680	0.892
H8	-0.913	1.680	-0.892

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5096	1.0988	1.3807	1.3807	2.1401	2.1492	2.1492
C2	1.5096		2.2043	2.3708	2.3708	1.0952	1.0956	1.0956
H3	1.0988	2.2043		2.0028	2.0028	3.0916	2.5529	2.5529
F4	1.3807	2.3708	2.0028		2.2256	2.6260	2.6489	3.3145
F5	1.3807	2.3708	2.0028	2.2256		2.6260	3.3145	2.6489
H6	2.1401	1.0952	3.0916	2.6260	2.6260		1.7840	1.7840
H7	2.1492	1.0956	2.5529	2.6489	3.3145	1.7840		1.7834
H8	2.1492	1.0956	2.5529	3.3145	2.6489	1.7840	1.7834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.461	C1	C2	H7	110.159
C1	C2	H8	110.159	C2	C1	H3	114.442
C2	C1	F4	110.141	C2	C1	F5	110.141
H3	C1	F4	107.208	H3	C1	F5	107.208
F4	C1	F5	107.412	H6	C2	H7	109.039
H6	C2	H8	109.039	H7	C2	H8	108.959

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

using model chemistry: B97D3/6-311G*

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	0.309
2	C	-0.663
3	H	0.167
4	F	-0.236
5	F	-0.236
6	H	0.225
7	H	0.217
8	H	0.217

	x	y	z	Total
	-0.305	2.085	0.000	2.107
CHELPG
AIM
ESP

	x	y	z
x	3.720	-0.121	0.000
y	-0.121	3.667	0.000
z	0.000	0.000	3.685

<r²>	72.954
(<r²>)^1/2	8.541

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

using model chemistry: B97D3/6-311G*

States and conformations

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