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	hartrees
Energy at 0K	-278.423561
Energy at 298.15K
HF Energy	-278.423561
Nuclear repulsion energy	131.779514

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'	3132	3132	15.78	34.84	0.70	0.83
2	A'	3066	3066	32.10	128.26	0.21	0.35
3	A'	3047	3047	3.72	147.29	0.01	0.01
4	A'	1494	1494	4.26	4.31	0.75	0.86
5	A'	1429	1429	52.64	0.60	0.60	0.75
6	A'	1388	1388	7.36	1.07	0.41	0.58
7	A'	1155	1155	23.83	2.67	0.03	0.05
8	A'	1127	1127	111.95	3.39	0.74	0.85
9	A'	864	864	8.56	7.15	0.12	0.21
10	A'	554	554	5.03	0.92	0.27	0.43
11	A'	453	453	11.89	0.92	0.58	0.73
12	A"	3125	3125	10.95	50.96	0.75	0.86
13	A"	1494	1494	1.05	3.48	0.75	0.86
14	A"	1370	1370	14.84	3.59	0.75	0.86
15	A"	1127	1127	131.09	1.81	0.75	0.86
16	A"	932	932	96.52	2.68	0.75	0.86
17	A"	370	370	0.23	0.41	0.75	0.86
18	A"	224	224	0.05	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.323	0.169	0.000
C2	-0.902	1.042	0.000
H3	1.271	0.711	0.000
F4	0.323	-0.652	1.103
F5	0.323	-0.652	-1.103
H6	-1.795	0.415	0.000
H7	-0.904	1.674	0.888
H8	-0.904	1.674	-0.888

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5040	1.0922	1.3753	1.3753	2.1317	2.1348	2.1348
C2	1.5040		2.1984	2.3636	2.3636	1.0901	1.0905	1.0905
H3	1.0922	2.1984		1.9937	1.9937	3.0800	2.5388	2.5388
F4	1.3753	2.3636	1.9937		2.2061	2.6153	2.6384	3.2986
F5	1.3753	2.3636	1.9937	2.2061		2.6153	3.2986	2.6384
H6	2.1317	1.0901	3.0800	2.6153	2.6153		1.7797	1.7797
H7	2.1348	1.0905	2.5388	2.6384	3.2986	1.7797		1.7767
H8	2.1348	1.0905	2.5388	3.2986	2.6384	1.7797	1.7767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.487	C1	C2	H7	109.711
C1	C2	H8	109.711	C2	C1	H3	114.805
C2	C1	F4	110.269	C2	C1	F5	110.269
H3	C1	F4	107.239	H3	C1	F5	107.239
F4	C1	F5	106.646	H6	C2	H7	109.404
H6	C2	H8	109.404	H7	C2	H8	109.109

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

using model chemistry: TPSSh/daug-cc-pVTZ

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	1.674
2	C	-0.632
3	H	0.460
4	F	-0.840
5	F	-0.840
6	H	0.046
7	H	0.066
8	H	0.066

	x	y	z	Total
	-0.368	2.255	0.000	2.285
CHELPG
AIM
ESP

	x	y	z
x	4.466	-0.221	0.000
y	-0.221	4.514	0.000
z	0.000	0.000	4.482

<r²>	72.537
(<r²>)^1/2	8.517

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

using model chemistry: TPSSh/daug-cc-pVTZ

States and conformations

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