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	hartrees
Energy at 0K	-377.582334
Energy at 298.15K
HF Energy	-377.582334
Nuclear repulsion energy	191.529030

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	3146	3146	16.91	33.46	0.68	0.81
2	A	3104	3104	22.21	86.12	0.28	0.44
3	A	3082	3082	15.11	133.36	0.05	0.10
4	A	1493	1493	5.91	3.80	0.73	0.84
5	A	1456	1456	13.96	1.33	0.55	0.71
6	A	1396	1396	17.49	2.26	0.74	0.85
7	A	1341	1341	11.76	1.40	0.75	0.86
8	A	1271	1271	15.40	3.53	0.66	0.80
9	A	1172	1172	90.78	3.97	0.54	0.70
10	A	1137	1137	12.18	2.10	0.49	0.66
11	A	1130	1130	274.50	0.10	0.34	0.50
12	A	1107	1107	19.00	6.42	0.35	0.52
13	A	915	915	31.36	4.34	0.23	0.38
14	A	581	581	3.70	1.83	0.24	0.39
15	A	473	473	17.93	0.51	0.73	0.84
16	A	427	427	5.44	1.33	0.39	0.56
17	A	239	239	8.05	0.06	0.50	0.67
18	A	114	114	8.06	0.04	0.71	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	-0.774	-0.582	-0.286
C2	0.465	0.020	0.326
F3	-1.875	0.111	0.153
F4	1.522	-0.763	-0.005
F5	0.688	1.252	-0.181
H6	-0.713	-0.513	-1.371
H7	-0.862	-1.622	0.022
H8	0.412	0.103	1.411

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5065	1.3726	2.3197	2.3476	1.0885	1.0882	2.1800
C2	1.5065		2.3475	1.3564	1.3513	2.1329	2.1326	1.0894
F3	1.3726	2.3475		3.5107	2.8252	2.0146	2.0107	2.6097
F4	2.3197	1.3564	3.5107		2.1881	2.6310	2.5344	1.9968
F5	2.3476	1.3513	2.8252	2.1881		2.5488	3.2719	1.9827
H6	1.0885	2.1329	2.0146	2.6310	2.5488		1.7861	3.0628
H7	1.0882	2.1326	2.0107	2.5344	3.2719	1.7861		2.5547
H8	2.1800	1.0894	2.6097	1.9968	1.9827	3.0628	2.5547

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.132	C1	C2	F5	110.349
C1	C2	H8	113.262	C2	C1	F3	109.157
C2	C1	H6	109.505	C2	C1	H7	109.496
F3	C1	H6	109.344	F3	C1	H7	109.039
F4	C2	F5	107.822	F4	C2	H8	108.964
F5	C2	H8	108.170	H6	C1	H7	110.280

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

using model chemistry: B1B95/daug-cc-pVTZ

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	-0.506
2	C	0.957
3	F	-0.856
4	F	-0.699
5	F	-0.729
6	H	0.502
7	H	0.570
8	H	0.762

	x	y	z	Total
	-0.298	-1.463	0.365	1.537
CHELPG
AIM
ESP

	x	y	z
x	4.628	-0.034	-0.003
y	-0.034	4.465	0.062
z	-0.003	0.062	4.230

<r²>	110.693
(<r²>)^1/2	10.521

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

using model chemistry: B1B95/daug-cc-pVTZ

States and conformations

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