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	hartrees
Energy at 0K	-278.018456
Energy at 298.15K
HF Energy	-278.018456
Nuclear repulsion energy	130.964242

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'	3091	3073	9.51	53.76	0.74	0.85
2	A'	2993	2976	2.66	138.75	0.01	0.02
3	A'	2962	2945	60.74	112.83	0.30	0.47
4	A'	1405	1397	7.76	13.56	0.75	0.86
5	A'	1366	1358	76.75	3.53	0.65	0.78
6	A'	1315	1308	2.17	0.87	0.66	0.80
7	A'	1112	1106	39.34	1.54	0.09	0.17
8	A'	1109	1102	86.37	4.43	0.73	0.84
9	A'	848	843	7.54	5.63	0.26	0.41
10	A'	544	541	4.65	0.98	0.57	0.73
11	A'	446	444	10.59	1.17	0.67	0.80
12	A"	3090	3072	8.05	62.44	0.75	0.86
13	A"	1408	1399	0.02	9.45	0.75	0.86
14	A"	1321	1314	28.55	11.19	0.75	0.86
15	A"	1106	1100	139.56	2.42	0.75	0.86
16	A"	910	905	53.59	3.68	0.75	0.86
17	A"	364	362	0.14	0.48	0.75	0.86
18	A"	231	230	0.08	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.325	0.166	0.000
C2	-0.905	1.041	0.000
H3	1.284	0.732	0.000
F4	0.325	-0.652	1.112
F5	0.325	-0.652	-1.112
H6	-1.809	0.401	0.000
H7	-0.917	1.684	0.901
H8	-0.917	1.684	-0.901

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5092	1.1142	1.3809	1.3809	2.1464	2.1580	2.1580
C2	1.5092		2.2106	2.3700	2.3700	1.1074	1.1069	1.1069
H3	1.1142	2.2106		2.0189	2.0189	3.1105	2.5612	2.5612
F4	1.3809	2.3700	2.0189		2.2246	2.6266	2.6542	3.3246
F5	1.3809	2.3700	2.0189	2.2246		2.6266	3.3246	2.6542
H6	2.1464	1.1074	3.1105	2.6266	2.6266		1.8038	1.8038
H7	2.1580	1.1069	2.5612	2.6542	3.3246	1.8038		1.8017
H8	2.1580	1.1069	2.5612	3.3246	2.6542	1.8038	1.8017

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.261	C1	C2	H7	110.210
C1	C2	H8	110.210	C2	C1	H3	113.992
C2	C1	F4	110.100	C2	C1	F5	110.100
H3	C1	F4	107.538	H3	C1	F5	107.538
F4	C1	F5	107.316	H6	C2	H7	109.094
H6	C2	H8	109.094	H7	C2	H8	108.947

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

using model chemistry: PBEPBEultrafine/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	0.277
2	C	-0.078
3	H	0.016
4	F	-0.185
5	F	-0.185
6	H	0.057
7	H	0.049
8	H	0.049

	x	y	z	Total
	-0.331	1.887	0.000	1.916
CHELPG
AIM
ESP

	x	y	z
x	3.757	-0.125	0.000
y	-0.125	3.657	0.000
z	0.000	0.000	3.642

<r²>	72.941
(<r²>)^1/2	8.541

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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