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	hartrees
Energy at 0K	-278.150206
Energy at 298.15K	-278.144902
HF Energy	-278.301610
Nuclear repulsion energy	131.848141

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'	3155	3030	18.65	43.70	0.73	0.84
2	A'	3080	2958	52.49	126.80	0.21	0.35
3	A'	3073	2951	8.53	72.06	0.04	0.07
4	A'	1516	1455	4.06	16.15	0.75	0.86
5	A'	1460	1402	64.76	3.95	0.72	0.84
6	A'	1414	1358	10.77	1.42	0.74	0.85
7	A'	1179	1132	40.32	1.59	0.06	0.11
8	A'	1151	1105	85.17	4.95	0.75	0.86
9	A'	882	847	7.05	6.52	0.24	0.39
10	A'	565	543	5.77	0.81	0.53	0.70
11	A'	461	443	11.43	1.03	0.65	0.78
12	A"	3152	3027	13.98	56.02	0.75	0.86
13	A"	1519	1458	0.03	11.59	0.75	0.86
14	A"	1425	1369	38.57	10.24	0.75	0.86
15	A"	1177	1130	127.11	3.03	0.75	0.86
16	A"	973	935	57.07	5.22	0.75	0.86
17	A"	378	363	0.08	0.24	0.75	0.86
18	A"	253	243	0.08	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.326	0.164	0.000
C2	-0.907	1.032	0.000
H3	1.266	0.728	0.000
F4	0.326	-0.646	1.106
F5	0.326	-0.646	-1.106
H6	-1.796	0.393	0.000
H7	-0.923	1.666	0.891
H8	-0.923	1.666	-0.891

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5080	1.0963	1.3705	1.3705	2.1342	2.1475	2.1475
C2	1.5080		2.1942	2.3574	2.3574	1.0940	1.0938	1.0938
H3	1.0963	2.1942		1.9985	1.9985	3.0799	2.5428	2.5428
F4	1.3705	2.3574	1.9985		2.2117	2.6086	2.6368	3.3004
F5	1.3705	2.3574	1.9985	2.2117		2.6086	3.3004	2.6368
H6	2.1342	1.0940	3.0799	2.6086	2.6086		1.7818	1.7818
H7	2.1475	1.0938	2.5428	2.6368	3.3004	1.7818		1.7814
H8	2.1475	1.0938	2.5428	3.3004	2.6368	1.7818	1.7814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.178	C1	C2	H7	110.237
C1	C2	H8	110.237	C2	C1	H3	113.882
C2	C1	F4	109.875	C2	C1	F5	109.875
H3	C1	F4	107.703	H3	C1	F5	107.703
F4	C1	F5	107.585	H6	C2	H7	109.061
H6	C2	H8	109.061	H7	C2	H8	109.041

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

using model chemistry: G3B3

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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	-0.318	1.927	0.000	1.953
CHELPG	-1.896	0.594	0.000	1.987
AIM
ESP	-1.887	0.596	0.000	1.979

Number	Element	Mulliken
1	C	0.458
2	C	-0.502
3	H	0.120
4	F	-0.291
5	F	-0.291
6	H	0.178
7	H	0.165
8	H	0.165

<r²>	72.109
(<r²>)^1/2	8.492

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

using model chemistry: G3B3

States and conformations

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