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	hartrees
Energy at 0K	-496.036360
Energy at 298.15K
HF Energy	-496.036360
Nuclear repulsion energy	127.236398

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'	3098	3098	29.37	64.85	0.20	0.33
2	A'	3085	3085	0.06	134.92	0.28	0.44
3	A'	3022	3022	21.43	199.28	0.08	0.15
4	A'	1510	1510	1.79	5.72	0.75	0.85
5	A'	1495	1495	0.84	7.43	0.75	0.85
6	A'	1416	1416	3.34	2.45	0.65	0.79
7	A'	1270	1270	55.93	4.34	0.55	0.71
8	A'	1075	1075	0.05	3.67	0.26	0.41
9	A'	968	968	16.47	3.80	0.74	0.85
10	A'	559	559	16.69	18.60	0.22	0.36
11	A'	274	274	2.12	2.68	0.38	0.56
12	A"	3155	3155	10.80	30.24	0.75	0.86
13	A"	3113	3113	8.96	78.89	0.75	0.86
14	A"	1493	1493	8.48	8.27	0.75	0.86
15	A"	1267	1267	0.27	1.54	0.75	0.86
16	A"	1026	1026	0.14	3.31	0.75	0.86
17	A"	767	767	3.51	0.09	0.75	0.86
18	A"	252	252	0.01	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	-2.036	0.000
C2	0.600	-1.081	0.000
Br3	0.000	0.798	0.000
H4	1.219	-1.176	0.889
H5	1.219	-1.176	-0.889
H6	-0.199	-3.065	0.000
H7	-1.196	-1.897	0.885
H8	-1.196	-1.897	-0.885

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5133	2.8911	2.1781	2.1781	1.0950	1.0904	1.0904
C2	1.5133		1.9725	1.0869	1.0869	2.1382	2.1617	2.1617
Br3	2.8911	1.9725		2.4837	2.4837	3.8674	3.0778	3.0778
H4	2.1781	1.0869	2.4837		1.7774	2.5235	2.5196	3.0814
H5	2.1781	1.0869	2.4837	1.7774		2.5235	3.0814	2.5196
H6	1.0950	2.1382	3.8674	2.5235	2.5235		1.7720	1.7720
H7	1.0904	2.1617	3.0778	2.5196	3.0814	1.7720		1.7702
H8	1.0904	2.1617	3.0778	3.0814	2.5196	1.7720	1.7702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.395	C1	C2	H4	112.760
C1	C2	H5	112.760	C2	C1	H6	109.075
C2	C1	H7	111.211	C2	C1	H8	111.211
Br3	C2	H4	104.821	Br3	C2	H5	104.821
H4	C2	H5	109.705	H6	C1	H7	108.362
H6	C1	H8	108.362	H7	C1	H8	108.534

All results from a given calculation for C₂H₅Br (Ethyl bromide)

using model chemistry: TPSSh/cc-pVTZ-PP

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	-0.213
2	C	-0.130
3	Br	-0.139
4	H	0.108
5	H	0.108
6	H	0.078
7	H	0.094
8	H	0.094

	x	y	z	Total
	0.454	-2.111	0.000	2.159
CHELPG
AIM
ESP

	x	y	z
x	5.816	-0.121	0.000
y	-0.121	8.599	0.000
z	0.000	0.000	5.387

<r²>	99.664
(<r²>)^1/2	9.983

All results from a given calculation for C2H5Br (Ethyl bromide)

using model chemistry: TPSSh/cc-pVTZ-PP

States and conformations

All results from a given calculation for C₂H₅Br (Ethyl bromide)