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	hartrees
Energy at 0K	-278.258584
Energy at 298.15K
HF Energy	-278.258584
Nuclear repulsion energy	132.213440

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'	3186	3186	11.91	35.84	0.70	0.83
2	A'	3114	3114	32.09	113.84	0.23	0.37
3	A'	3084	3084	2.36	155.51	0.00	0.01
4	A'	1458	1458	9.00	4.59	0.75	0.85
5	A'	1424	1424	70.89	0.71	0.37	0.54
6	A'	1362	1362	0.41	0.64	0.46	0.63
7	A'	1157	1157	101.26	3.29	0.75	0.86
8	A'	1148	1148	27.40	2.85	0.03	0.07
9	A'	875	875	8.77	6.59	0.12	0.22
10	A'	559	559	5.01	0.81	0.29	0.45
11	A'	459	459	13.01	0.85	0.58	0.74
12	A"	3183	3183	8.01	48.87	0.75	0.86
13	A"	1458	1458	0.53	3.14	0.75	0.86
14	A"	1361	1361	16.28	4.09	0.75	0.86
15	A"	1138	1138	167.06	2.06	0.75	0.86
16	A"	941	941	63.12	2.30	0.75	0.86
17	A"	375	375	0.26	0.38	0.75	0.86
18	A"	225	225	0.05	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.320	0.168	0.000
C2	-0.897	1.039	0.000
H3	1.272	0.712	0.000
F4	0.320	-0.651	1.098
F5	0.320	-0.651	-1.098
H6	-1.793	0.413	0.000
H7	-0.894	1.673	0.891
H8	-0.894	1.673	-0.891

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.4968	1.0963	1.3695	1.3695	2.1274	2.1294	2.1294
C2	1.4968		2.1929	2.3542	2.3542	1.0931	1.0932	1.0932
H3	1.0963	2.1929		1.9921	1.9921	3.0792	2.5314	2.5314
F4	1.3695	2.3542	1.9921		2.1962	2.6083	2.6302	3.2908
F5	1.3695	2.3542	1.9921	2.1962		2.6083	3.2908	2.6302
H6	2.1274	1.0931	3.0792	2.6083	2.6083		1.7855	1.7855
H7	2.1294	1.0932	2.5314	2.6302	3.2908	1.7855		1.7812
H8	2.1294	1.0932	2.5314	3.2908	2.6302	1.7855	1.7812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.468	C1	C2	H7	109.620
C1	C2	H8	109.620	C2	C1	H3	114.612
C2	C1	F4	110.358	C2	C1	F5	110.358
H3	C1	F4	107.267	H3	C1	F5	107.267
F4	C1	F5	106.610	H6	C2	H7	109.503
H6	C2	H8	109.503	H7	C2	H8	109.113

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

using model chemistry: B1B95/daug-cc-pVDZ

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	1.878
2	C	0.539
3	H	-0.662
4	F	-0.652
5	F	-0.652
6	H	-0.163
7	H	-0.143
8	H	-0.143

	x	y	z	Total
	-0.377	2.297	0.000	2.328
CHELPG
AIM
ESP

	x	y	z
x	4.397	-0.198	0.000
y	-0.198	4.431	0.000
z	0.000	0.000	4.400

<r²>	72.115
(<r²>)^1/2	8.492

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

using model chemistry: B1B95/daug-cc-pVDZ

States and conformations

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