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	hartrees
Energy at 0K
Energy at 298.15K	-0.242185
HF Energy	-0.242185
Nuclear repulsion energy	149.069455

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	3025	2947	4.60	89.85	0.15	0.26
2	A	2987	2909	5.29	69.04	0.75	0.86
3	A	2859	2784	2.30	95.61	0.35	0.52
4	A	1564	1524	46.25	2.12	0.72	0.84
5	A	1519	1480	94.66	1.28	0.75	0.86
6	A	1466	1428	76.76	5.91	0.69	0.82
7	A	1338	1304	6.10	29.16	0.75	0.86
8	A	1150	1120	5.13	12.36	0.66	0.79
9	A	1113	1084	12.48	16.14	0.69	0.82
10	A	1072	1044	4.51	25.69	0.67	0.80
11	A	1032	1006	1.44	15.93	0.75	0.86
12	A	1008	981	2.07	10.60	0.42	0.60
13	A	914	890	2.77	6.80	0.41	0.59
14	A	575	560	10.99	1.32	0.57	0.73
15	A	522	508	19.08	1.67	0.75	0.86
16	A	443	432	5.55	2.22	0.65	0.79
17	A	289	282	4.12	0.13	0.64	0.78
18	A	90	88	6.35	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.838	-0.635	-0.200
C2	0.487	-0.009	0.345
F3	-1.880	0.178	0.092
F4	1.568	-0.716	-0.061
F5	0.694	1.223	-0.175
H6	-0.809	-0.761	-1.295
H7	-1.022	-1.612	0.271
H8	0.495	0.066	1.452

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5632	1.3536	2.4111	2.4080	1.1019	1.1010	2.2353
C2	1.5632		2.3878	1.3540	1.3531	2.2215	2.2034	1.1096
F3	1.3536	2.3878		3.5653	2.7914	1.9877	1.9929	2.7391
F4	2.4111	1.3540	3.5653		2.1296	2.6789	2.7613	2.0128
F5	2.4080	1.3531	2.7914	2.1296		2.7300	3.3445	2.0065
H6	1.1019	2.2215	1.9877	2.6789	2.7300		1.7947	3.1511
H7	1.1010	2.2034	1.9929	2.7613	3.3445	1.7947		2.5521
H8	2.2353	1.1096	2.7391	2.0128	2.0065	3.1511	2.5521

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	111.283	C1	C2	F5	111.120
C1	C2	H8	112.401	C2	C1	F3	109.689
C2	C1	H6	111.763	C2	C1	H7	110.388
F3	C1	H6	107.652	F3	C1	H7	108.130
F4	C2	F5	103.751	F4	C2	H8	109.176
F5	C2	H8	108.727	H6	C1	H7	109.111

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

using model chemistry: PM3

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	-0.244094
HF Energy	-0.244094
Nuclear repulsion energy	150.276623

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'	3023	2944	4.31	90.42	0.14	0.25
2	A'	2859	2785	1.87	86.70	0.36	0.53
3	A'	1529	1489	29.60	0.92	0.67	0.80
4	A'	1461	1423	72.99	5.75	0.68	0.81
5	A'	1337	1303	2.67	26.13	0.75	0.86
6	A'	1156	1126	11.68	17.76	0.56	0.71
7	A'	1099	1070	5.40	10.25	0.66	0.80
8	A'	947	922	2.42	17.53	0.40	0.58
9	A'	734	715	31.49	3.12	0.73	0.84
10	A'	521	507	16.86	2.15	0.75	0.86
11	A'	296	288	2.28	0.21	0.47	0.64
12	A"	2988	2911	4.49	71.87	0.75	0.86
13	A"	1549	1508	110.51	2.24	0.75	0.86
14	A"	1046	1019	0.84	31.01	0.75	0.86
15	A"	1029	1002	1.75	6.38	0.75	0.86
16	A"	932	908	3.48	3.66	0.75	0.86
17	A"	393	383	0.00	0.86	0.75	0.86
18	A"	109	107	1.93	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.736	-0.885	0.000
C2	0.381	0.632	0.000
F3	-0.393	-1.629	0.000
F4	-0.393	0.956	1.062
F5	-0.393	0.956	-1.062
H6	1.315	-1.149	-0.899
H7	1.315	-1.149	0.899
H8	1.288	1.269	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5573	1.3528	2.4067	2.4067	1.1012	1.1012	2.2230
C2	1.5573		2.3895	1.3537	1.3537	2.2023	2.2023	1.1091
F3	1.3528	2.3895		2.7949	2.7949	1.9889	1.9889	3.3504
F4	2.4067	1.3537	2.7949		2.1244	3.3457	2.7155	2.0135
F5	2.4067	1.3537	2.7949	2.1244		2.7155	3.3457	2.0135
H6	1.1012	2.2023	1.9889	3.3457	2.7155		1.7982	2.5793
H7	1.1012	2.2023	1.9889	2.7155	3.3457	1.7982		2.5793
H8	2.2230	1.1091	3.3504	2.0135	2.0135	2.5793	2.5793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	111.344	C1	C2	F5	111.344
C1	C2	H8	111.865	C2	C1	F3	110.193
C2	C1	H6	110.697	C2	C1	H7	110.697
F3	C1	H6	107.847	F3	C1	H7	107.847
F4	C2	F5	103.373	F4	C2	H8	109.283
F5	C2	H8	109.283	H6	C1	H7	109.470

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

using model chemistry: PM3

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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