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	hartrees
Energy at 0K	-278.128484
Energy at 298.15K
HF Energy	-277.895806
Nuclear repulsion energy	131.350406

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'	3174	3174	15.25	30.89	0.66	0.79
2	A'	3128	3128	26.50	111.27	0.25	0.40
3	A'	3075	3075	2.85	158.68	0.01	0.01
4	A'	1473	1473	5.73	4.43	0.75	0.85
5	A'	1430	1430	63.77	0.70	0.40	0.57
6	A'	1376	1376	1.47	0.71	0.44	0.61
7	A'	1155	1155	22.24	2.65	0.13	0.23
8	A'	1137	1137	101.97	3.66	0.47	0.64
9	A'	867	867	11.64	7.36	0.11	0.19
10	A'	556	556	5.92	1.14	0.22	0.35
11	A'	457	457	12.36	0.92	0.60	0.75
12	A"	3167	3167	9.09	49.24	0.75	0.86
13	A"	1472	1472	0.94	3.23	0.75	0.86
14	A"	1366	1366	14.41	3.96	0.75	0.86
15	A"	1123	1123	138.33	1.96	0.75	0.86
16	A"	930	930	91.49	3.02	0.75	0.86
17	A"	379	379	0.26	0.43	0.75	0.86
18	A"	230	230	0.05	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.322	0.171	0.000
C2	-0.902	1.044	0.000
H3	1.276	0.712	0.000
F4	0.322	-0.655	1.108
F5	0.322	-0.655	-1.108
H6	-1.799	0.416	0.000
H7	-0.899	1.680	0.893
H8	-0.899	1.680	-0.893

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5038	1.0966	1.3815	1.3815	2.1354	2.1366	2.1366
C2	1.5038		2.2032	2.3690	2.3690	1.0955	1.0959	1.0959
H3	1.0966	2.2032		2.0012	2.0012	3.0894	2.5427	2.5427
F4	1.3815	2.3690	2.0012		2.2151	2.6214	2.6433	3.3081
F5	1.3815	2.3690	2.0012	2.2151		2.6214	3.3081	2.6433
H6	2.1354	1.0955	3.0894	2.6214	2.6214		1.7902	1.7902
H7	2.1366	1.0959	2.5427	2.6433	3.3081	1.7902		1.7861
H8	2.1366	1.0959	2.5427	3.3081	2.6433	1.7902	1.7861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.472	C1	C2	H7	109.545
C1	C2	H8	109.545	C2	C1	H3	114.932
C2	C1	F4	110.309	C2	C1	F5	110.309
H3	C1	F4	107.157	H3	C1	F5	107.157
F4	C1	F5	106.582	H6	C2	H7	109.556
H6	C2	H8	109.556	H7	C2	H8	109.154

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

using model chemistry: B2PLYP=FULLultrafine/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	1.995
2	C	0.604
3	H	-0.656
4	F	-0.712
5	F	-0.712
6	H	-0.191
7	H	-0.164
8	H	-0.164

	x	y	z	Total
	-0.371	2.356	0.000	2.385
CHELPG
AIM
ESP

	x	y	z
x	4.416	-0.205	-0.000
y	-0.205	4.485	0.001
z	-0.000	0.001	4.478

<r²>	73.086
(<r²>)^1/2	8.549

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

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVDZ

States and conformations

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