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	hartrees
Energy at 0K
Energy at 298.15K	-0.263652
HF Energy	-0.263652
Nuclear repulsion energy	159.101412

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	3073	2930	7.88	124.09	0.16	0.28
2	A	3016	2876	12.01	98.61	0.72	0.84
3	A	2995	2855	5.17	177.18	0.35	0.52
4	A	1505	1435	45.35	2.20	0.43	0.60
5	A	1490	1421	54.31	3.73	0.44	0.61
6	A	1449	1381	78.94	6.62	0.73	0.85
7	A	1365	1302	6.11	31.38	0.75	0.86
8	A	1349	1286	2.75	11.74	0.75	0.86
9	A	1269	1210	9.20	24.18	0.74	0.85
10	A	1261	1203	4.54	21.61	0.75	0.86
11	A	1224	1167	0.23	24.64	0.75	0.86
12	A	1081	1031	4.33	28.13	0.38	0.55
13	A	972	927	2.88	10.38	0.64	0.78
14	A	615	586	7.64	3.57	0.43	0.60
15	A	467	446	22.23	1.18	0.71	0.83
16	A	428	408	2.44	2.83	0.72	0.84
17	A	335	320	6.71	0.74	0.68	0.81
18	A	31	30	8.54	0.07	0.63	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	-0.882	-0.313	-0.463
C2	0.445	0.006	0.307
F3	-1.971	0.099	0.269
F4	1.409	-0.939	0.044
F5	1.028	1.171	-0.135
H6	-0.872	0.217	-1.453
H7	-0.939	-1.423	-0.626
H8	0.242	0.066	1.417

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5664	1.3759	2.4282	2.4404	1.1233	1.1238	2.2225
C2	1.5664		2.4185	1.3758	1.3752	2.2083	2.1979	1.1307
F3	1.3759	2.4185		3.5437	3.2103	2.0462	2.0456	2.4934
F4	2.4282	1.3758	3.5437		2.1519	2.9636	2.4900	2.0642
F5	2.4404	1.3752	3.2103	2.1519		2.5018	3.2928	2.0610
H6	1.1233	2.2083	2.0462	2.9636	2.5018		1.8381	3.0826
H7	1.1238	2.1979	2.0456	2.4900	3.2928	1.8381		2.7909
H8	2.2225	1.1307	2.4934	2.0642	2.0610	3.0826	2.7909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	111.075	C1	C2	F5	111.953
C1	C2	H8	109.926	C2	C1	F3	110.400
C2	C1	H6	109.269	C2	C1	H7	108.456
F3	C1	H6	109.506	F3	C1	H7	109.424
F4	C2	F5	102.933	F4	C2	H8	110.501
F5	C2	H8	110.285	H6	C1	H7	109.771

All results from a given calculation for CHF₂CH₂F (Ethane, 1,1,2-trifluoro)

using model chemistry: AM1

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

	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

	hartrees
Energy at 0K
Energy at 298.15K	-0.261565
HF Energy	-0.261565
Nuclear repulsion energy	160.715389

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'	3070	2928	4.15	148.49	0.15	0.26
2	A'	2989	2850	2.06	153.52	0.36	0.53
3	A'	1494	1425	29.36	1.25	0.11	0.19
4	A'	1445	1378	60.46	13.95	0.71	0.83
5	A'	1371	1307	8.72	34.77	0.74	0.85
6	A'	1338	1275	0.74	12.47	0.67	0.81
7	A'	1268	1209	4.84	21.85	0.69	0.82
8	A'	1001	955	4.89	25.56	0.37	0.54
9	A'	768	732	30.59	6.66	0.72	0.84
10	A'	481	458	13.97	3.37	0.75	0.86
11	A'	261	249	2.11	0.57	0.47	0.64
12	A"	3016	2876	6.42	119.60	0.75	0.86
13	A"	1500	1431	85.39	1.34	0.75	0.86
14	A"	1270	1211	2.80	29.28	0.75	0.86
15	A"	1230	1172	0.15	16.36	0.75	0.86
16	A"	971	926	2.92	10.90	0.75	0.86
17	A"	378	360	0.00	0.94	0.75	0.86
18	A"	52	49	2.13	0.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.726	-0.894	0.000
C2	0.378	0.628	0.000
F3	-0.394	-1.690	0.000
F4	-0.394	0.989	1.078
F5	-0.394	0.989	-1.078
H6	1.333	-1.108	-0.921
H7	1.333	-1.108	0.921
H8	1.345	1.216	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5614	1.3743	2.4425	2.4425	1.1237	1.1237	2.1992
C2	1.5614		2.4432	1.3746	1.3746	2.1847	2.1847	1.1317
F3	1.3743	2.4432		2.8884	2.8884	2.0424	2.0424	3.3869
F4	2.4425	1.3746	2.8884		2.1562	3.3734	2.7215	2.0587
F5	2.4425	1.3746	2.8884	2.1562		2.7215	3.3734	2.0587
H6	1.1237	2.1847	2.0424	3.3734	2.7215		1.8425	2.4999
H7	1.1237	2.1847	2.0424	2.7215	3.3734	1.8425		2.4999
H8	2.1992	1.1317	3.3869	2.0587	2.0587	2.4999	2.4999

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	112.440	C1	C2	F5	112.440
C1	C2	H8	108.438	C2	C1	F3	112.509
C2	C1	H6	107.798	C2	C1	H7	107.798
F3	C1	H6	109.286	F3	C1	H7	109.286
F4	C2	F5	103.310	F4	C2	H8	110.074
F5	C2	H8	110.074	H6	C1	H7	110.138

All results from a given calculation for CHF2CH2F (Ethane, 1,1,2-trifluoro)

using model chemistry: AM1

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

All results from a given calculation for CHF₂CH₂F (Ethane, 1,1,2-trifluoro)