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	hartrees
Energy at 0K	-276.728601
Energy at 298.15K
HF Energy	-276.728601
Nuclear repulsion energy	130.832059

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'	3194	3033	11.83	39.21	0.69	0.82
2	A'	3114	2957	54.30	110.29	0.27	0.42
3	A'	3109	2952	3.27	73.73	0.02	0.04
4	A'	1553	1475	5.81	19.95	0.75	0.86
5	A'	1480	1406	45.02	3.92	0.75	0.85
6	A'	1450	1377	30.63	3.29	0.75	0.86
7	A'	1194	1134	34.76	1.79	0.12	0.22
8	A'	1152	1094	85.45	5.19	0.73	0.85
9	A'	895	850	4.81	6.87	0.20	0.34
10	A'	548	521	6.98	1.02	0.58	0.73
11	A'	441	419	15.10	1.24	0.67	0.81
12	A"	3196	3035	6.59	52.09	0.75	0.86
13	A"	1560	1481	1.30	14.75	0.75	0.86
14	A"	1445	1372	41.53	12.27	0.75	0.86
15	A"	1221	1159	97.51	3.99	0.75	0.86
16	A"	1009	958	30.87	5.47	0.75	0.86
17	A"	355	337	0.01	0.37	0.75	0.86
18	A"	262	249	0.12	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.329	0.173	0.000
C2	-0.913	1.021	0.000
H3	1.246	0.765	0.000
F4	0.329	-0.644	1.127
F5	0.329	-0.644	-1.127
H6	-1.786	0.366	0.000
H7	-0.936	1.650	0.891
H8	-0.936	1.650	-0.891

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5034	1.0918	1.3922	1.3922	2.1239	2.1391	2.1391
C2	1.5034		2.1737	2.3632	2.3632	1.0920	1.0909	1.0909
H3	1.0918	2.1737		2.0243	2.0243	3.0585	2.5180	2.5180
F4	1.3922	2.3632	2.0243		2.2547	2.6011	2.6301	3.3071
F5	1.3922	2.3632	2.0243	2.2547		2.6011	3.3071	2.6301
H6	2.1239	1.0920	3.0585	2.6011	2.6011		1.7787	1.7787
H7	2.1391	1.0909	2.5180	2.6301	3.3071	1.7787		1.7827
H8	2.1391	1.0909	2.5180	3.3071	2.6301	1.7787	1.7827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	108.804	C1	C2	H7	110.068
C1	C2	H8	110.068	C2	C1	H3	112.808
C2	C1	F4	109.336	C2	C1	F5	109.336
H3	C1	F4	108.553	H3	C1	F5	108.553
F4	C1	F5	108.144	H6	C2	H7	109.146
H6	C2	H8	109.146	H7	C2	H8	109.584

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

using model chemistry: mPW1PW91/3-21G*

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	0.375
2	C	-0.712
3	H	0.213
4	F	-0.304
5	F	-0.304
6	H	0.257
7	H	0.238
8	H	0.238

	x	y	z	Total
	-0.318	2.162	0.000	2.185
CHELPG
AIM
ESP

	x	y	z
x	2.999	-0.032	0.000
y	-0.032	3.006	0.000
z	0.000	0.000	3.110

<r²>	72.875
(<r²>)^1/2	8.537

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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