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	hartrees
Energy at 0K	-496.211317
Energy at 298.15K
HF Energy	-496.211317
Nuclear repulsion energy	127.640614

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'	3111	3111	23.10	64.75	0.42	0.59
2	A'	3095	3095	1.83	131.34	0.20	0.33
3	A'	3035	3035	17.91	193.14	0.06	0.12
4	A'	1492	1492	2.55	5.65	0.75	0.86
5	A'	1481	1481	1.45	7.09	0.75	0.85
6	A'	1405	1405	5.66	2.55	0.66	0.80
7	A'	1271	1271	50.37	4.65	0.54	0.70
8	A'	1082	1082	0.08	3.34	0.28	0.43
9	A'	977	977	17.51	3.67	0.70	0.83
10	A'	574	574	14.45	18.00	0.22	0.35
11	A'	282	282	1.94	2.59	0.38	0.55
12	A"	3163	3163	8.43	26.22	0.75	0.86
13	A"	3126	3126	6.50	80.78	0.75	0.86
14	A"	1476	1476	9.94	8.03	0.75	0.86
15	A"	1261	1261	0.42	1.54	0.75	0.86
16	A"	1029	1029	0.08	3.14	0.75	0.86
17	A"	771	771	4.46	0.08	0.75	0.86
18	A"	255	255	0.01	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.570	-2.031	0.000
C2	0.595	-1.074	0.000
Br3	0.000	0.795	0.000
H4	1.216	-1.173	0.886
H5	1.216	-1.173	-0.886
H6	-0.194	-3.059	0.000
H7	-1.194	-1.897	0.884
H8	-1.194	-1.897	-0.884

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5078	2.8832	2.1711	2.1711	1.0941	1.0899	1.0899
C2	1.5078		1.9620	1.0869	1.0869	2.1356	2.1583	2.1583
Br3	2.8832	1.9620		2.4778	2.4778	3.8587	3.0746	3.0746
H4	2.1711	1.0869	2.4778		1.7729	2.5162	2.5165	3.0768
H5	2.1711	1.0869	2.4778	1.7729		2.5162	3.0768	2.5165
H6	1.0941	2.1356	3.8587	2.5162	2.5162		1.7691	1.7691
H7	1.0899	2.1583	3.0746	2.5165	3.0768	1.7691		1.7675
H8	1.0899	2.1583	3.0746	3.0768	2.5165	1.7691	1.7675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.725	C1	C2	H4	112.585
C1	C2	H5	112.585	C2	C1	H6	109.293
C2	C1	H7	111.348	C2	C1	H8	111.348
Br3	C2	H4	105.066	Br3	C2	H5	105.066
H4	C2	H5	109.287	H6	C1	H7	108.196
H6	C1	H8	108.196	H7	C1	H8	108.355

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

using model chemistry: B3PW91/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	-0.264
2	C	-0.170
3	Br	-0.125
4	H	0.122
5	H	0.122
6	H	0.096
7	H	0.109
8	H	0.109

	x	y	z	Total
	0.443	-2.064	0.000	2.111
CHELPG
AIM
ESP

	x	y	z
x	5.781	-0.124	0.000
y	-0.124	8.489	0.000
z	0.000	0.000	5.361

<r²>	99.175
(<r²>)^1/2	9.959

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

using model chemistry: B3PW91/cc-pVTZ-PP

States and conformations

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