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	hartrees
Energy at 0K	-278.005919
Energy at 298.15K
HF Energy	-278.005919
Nuclear repulsion energy	131.168994

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'	3101	3059	12.02	48.04	0.74	0.85
2	A'	3007	2966	2.66	113.96	0.01	0.02
3	A'	2973	2932	63.40	95.18	0.31	0.47
4	A'	1451	1431	4.31	16.10	0.75	0.86
5	A'	1395	1375	71.23	4.86	0.75	0.85
6	A'	1348	1329	4.61	1.30	0.72	0.84
7	A'	1135	1119	44.50	1.86	0.08	0.14
8	A'	1115	1099	75.05	4.53	0.75	0.86
9	A'	856	844	5.06	6.52	0.25	0.40
10	A'	548	540	4.58	0.87	0.55	0.71
11	A'	446	440	10.03	1.08	0.66	0.80
12	A"	3098	3056	10.37	56.42	0.75	0.86
13	A"	1454	1434	0.01	11.11	0.75	0.86
14	A"	1362	1343	34.09	11.39	0.75	0.86
15	A"	1133	1117	130.91	2.85	0.75	0.86
16	A"	933	920	46.73	5.15	0.75	0.86
17	A"	366	361	0.18	0.28	0.75	0.86
18	A"	248	245	0.07	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.326	0.165	0.000
C2	-0.909	1.034	0.000
H3	1.275	0.737	0.000
F4	0.326	-0.648	1.114
F5	0.326	-0.648	-1.114
H6	-1.803	0.392	0.000
H7	-0.926	1.673	0.895
H8	-0.926	1.673	-0.895

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5110	1.1076	1.3786	1.3786	2.1413	2.1557	2.1557
C2	1.5110		2.2039	2.3658	2.3658	1.1003	1.1001	1.1001
H3	1.1076	2.2039		2.0144	2.0144	3.0966	2.5538	2.5538
F4	1.3786	2.3658	2.0144		2.2271	2.6184	2.6470	3.3157
F5	1.3786	2.3658	2.0144	2.2271		2.6184	3.3157	2.6470
H6	2.1413	1.1003	3.0966	2.6184	2.6184		1.7919	1.7919
H7	2.1557	1.1001	2.5538	2.6470	3.3157	1.7919		1.7905
H8	2.1557	1.1001	2.5538	3.3157	2.6470	1.7919	1.7905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.165	C1	C2	H7	110.310
C1	C2	H8	110.310	C2	C1	H3	113.739
C2	C1	F4	109.835	C2	C1	F5	109.835
H3	C1	F4	107.742	H3	C1	F5	107.742
F4	C1	F5	107.750	H6	C2	H7	109.047
H6	C2	H8	109.047	H7	C2	H8	108.933

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

using model chemistry: PBEPBEultrafine/6-31G**

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	0.418
2	C	-0.419
3	H	0.091
4	F	-0.261
5	F	-0.261
6	H	0.152
7	H	0.140
8	H	0.140

	x	y	z	Total
	-0.338	1.795	0.000	1.827
CHELPG
AIM
ESP

	x	y	z
x	3.665	-0.096	0.000
y	-0.096	3.614	0.000
z	0.000	0.000	3.615

<r²>	72.625
(<r²>)^1/2	8.522

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

using model chemistry: PBEPBEultrafine/6-31G**

States and conformations

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