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	hartrees
Energy at 0K	-616.725146
Energy at 298.15K	-616.732202
Nuclear repulsion energy	200.968196

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3217	3093	9.40
2	A	3174	3051	6.63
3	A	3133	3012	25.84
4	A	3126	3005	29.26
5	A	3080	2961	9.76
6	A	3046	2928	27.65
7	A	3028	2911	23.00
8	A	1707	1641	21.70
9	A	1499	1441	4.22
10	A	1491	1433	6.01
11	A	1473	1416	3.44
12	A	1402	1348	1.25
13	A	1350	1298	2.38
14	A	1311	1260	5.41
15	A	1293	1243	10.55
16	A	1243	1195	9.62
17	A	1140	1096	0.41
18	A	1087	1045	1.98
19	A	1043	1002	10.86
20	A	977	939	32.87
21	A	913	878	6.61
22	A	841	809	52.16
23	A	818	787	5.28
24	A	761	732	6.80
25	A	440	423	1.73
26	A	379	364	3.06
27	A	290	279	0.26
28	A	199	192	0.19
29	A	165	158	0.32
30	A	102	98	0.14

Atom	x (Å)	y (Å)	z (Å)
H1	0.283	-0.843	1.100
C2	0.402	-0.009	0.411
H3	-0.635	1.278	-0.936
Cl4	-2.259	-0.195	-0.026
C5	-0.663	0.455	-0.232
H6	1.756	1.398	-0.454
H7	2.141	0.929	1.196
C8	1.784	0.543	0.231
H9	3.779	-0.087	-0.370
H10	2.829	-1.364	0.400
H11	2.472	-0.885	-1.263
C12	2.773	-0.509	-0.281

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0884	3.0806	2.8548	2.0861	3.0991	2.5693	2.2195	3.8671	2.6912	3.2212	2.8670
C2	1.0884		2.1324	2.7025	1.3268	2.1355	2.1261	1.4988	3.4675	2.7803	2.8031	2.5208
H3	3.0806	2.1324		2.3736	1.0842	2.4424	3.5176	2.7849	4.6552	4.5577	3.8005	3.9043
Cl4	2.8548	2.7025	2.3736		1.7356	4.3402	4.7023	4.1172	6.0487	5.2381	4.9385	5.0485
C5	2.0861	1.3268	1.0842	1.7356		2.6053	3.1812	2.4911	4.4767	3.9876	3.5619	3.5690
H6	3.0991	2.1355	2.4424	4.3402	2.6053		1.7575	1.0960	2.5106	3.0838	2.5258	2.1679
H7	2.5693	2.1261	3.5176	4.7023	3.1812	1.7575		1.0989	2.4840	2.5234	3.0740	2.1563
C8	2.2195	1.4988	2.7849	4.1172	2.4911	1.0960	1.0989		2.1771	2.1813	2.1785	1.5322
H9	3.8671	3.4675	4.6552	6.0487	4.4767	2.5106	2.4840	2.1771		1.7689	1.7728	1.0943
H10	2.6912	2.7803	4.5577	5.2381	3.9876	3.0838	2.5234	2.1813	1.7689		1.7676	1.0951
H11	3.2212	2.8031	3.8005	4.9385	3.5619	2.5258	3.0740	2.1785	1.7728	1.7676		1.0942
C12	2.8670	2.5208	3.9043	5.0485	3.5690	2.1679	2.1563	1.5322	1.0943	1.0951	1.0942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	119.152	H1	C2	C8	117.276
C2	C5	H3	124.064	C2	C5	Cl4	123.336
C2	C8	H6	109.802	C2	C8	H7	108.893
C2	C8	C12	112.536	H3	C5	Cl4	112.599
C5	C2	C8	123.567	H6	C8	H7	106.402
H6	C8	C12	110.040	H7	C8	C12	108.968
C8	C12	H9	110.874	C8	C12	H10	111.157
C8	C12	H11	110.990	H9	C12	H10	107.789
H9	C12	H11	108.206	H10	C12	H11	107.683

All results from a given calculation for CHClCHCH₂CH₃ ((E)-1-Chloro-1-butene)

using model chemistry: B3PW91/6-31G(2df,p)

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	H	0.139
2	C	-0.023
3	H	0.161
4	Cl	-0.129
5	C	-0.143
6	H	0.133
7	H	0.142
8	C	-0.281
9	H	0.143
10	H	0.144
11	H	0.150
12	C	-0.436

	x	y	z	Total
	2.008	0.488	-0.051	2.067
CHELPG
AIM
ESP

	x	y	z
x	12.305	0.155	0.617
y	0.155	6.728	-0.624
z	0.617	-0.624	6.434

<r²>	236.588
(<r²>)^1/2	15.381

All results from a given calculation for CHClCHCH2CH3 ((E)-1-Chloro-1-butene)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for CHClCHCH₂CH₃ ((E)-1-Chloro-1-butene)