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	hartrees
Energy at 0K	-278.320071
Energy at 298.15K
HF Energy	-278.320071
Nuclear repulsion energy	132.180042

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'	3153	3041	12.28	41.11	0.72	0.84
2	A'	3075	2965	40.06	115.66	0.25	0.40
3	A'	3064	2955	2.36	129.77	0.01	0.02
4	A'	1481	1428	5.84	8.06	0.75	0.86
5	A'	1435	1383	74.65	2.06	0.60	0.75
6	A'	1387	1338	2.98	1.01	0.75	0.86
7	A'	1162	1121	46.43	1.65	0.07	0.13
8	A'	1143	1102	101.84	3.57	0.73	0.85
9	A'	874	843	8.16	5.78	0.23	0.37
10	A'	570	550	5.63	1.07	0.47	0.64
11	A'	468	451	13.09	1.14	0.64	0.78
12	A"	3150	3038	8.12	51.64	0.75	0.86
13	A"	1482	1429	0.80	6.04	0.75	0.86
14	A"	1395	1345	24.50	8.28	0.75	0.86
15	A"	1145	1104	155.32	2.07	0.75	0.86
16	A"	945	912	78.96	4.34	0.75	0.86
17	A"	384	371	0.18	0.40	0.75	0.86
18	A"	236	228	0.05	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.320	0.163	0.000
C2	-0.895	1.042	0.000
H3	1.268	0.710	0.000
F4	0.320	-0.651	1.100
F5	0.320	-0.651	-1.100
H6	-1.795	0.425	0.000
H7	-0.895	1.676	0.888
H8	-0.895	1.676	-0.888

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5005	1.0942	1.3680	1.3680	2.1311	2.1340	2.1340
C2	1.5005		2.1884	2.3566	2.3566	1.0908	1.0906	1.0906
H3	1.0942	2.1884		1.9899	1.9899	3.0756	2.5292	2.5292
F4	1.3680	2.3566	1.9899		2.2001	2.6152	2.6332	3.2924
F5	1.3680	2.3566	1.9899	2.2001		2.6152	3.2924	2.6332
H6	2.1311	1.0908	3.0756	2.6152	2.6152		1.7784	1.7784
H7	2.1340	1.0906	2.5292	2.6332	3.2924	1.7784		1.7755
H8	2.1340	1.0906	2.5292	3.2924	2.6332	1.7784	1.7755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.635	C1	C2	H7	109.881
C1	C2	H8	109.881	C2	C1	H3	114.088
C2	C1	F4	110.392	C2	C1	F5	110.392
H3	C1	F4	107.307	H3	C1	F5	107.307
F4	C1	F5	107.050	H6	C2	H7	109.226
H6	C2	H8	109.226	H7	C2	H8	108.972

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

using model chemistry: B3PW91/TZVP

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	0.247
2	C	-0.347
3	H	0.094
4	F	-0.202
5	F	-0.202
6	H	0.143
7	H	0.134
8	H	0.134

	x	y	z	Total
	-0.372	2.332	0.000	2.362
CHELPG
AIM
ESP

	x	y	z
x	3.827	-0.094	0.000
y	-0.094	3.881	0.000
z	0.000	0.000	3.890

<r²>	72.200
(<r²>)^1/2	8.497

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

using model chemistry: B3PW91/TZVP

States and conformations

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