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	hartrees
Energy at 0K	-616.771261
Energy at 298.15K	-616.778217
Nuclear repulsion energy	196.931973

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3257	3131	10.91
2	A	3182	3059	11.68
3	A	3140	3019	51.08
4	A	3132	3010	56.51
5	A	3093	2974	11.36
6	A	3041	2924	30.09
7	A	3037	2919	40.59
8	A	1687	1621	22.08
9	A	1529	1469	12.79
10	A	1519	1461	11.21
11	A	1512	1453	7.38
12	A	1436	1381	7.85
13	A	1365	1312	1.33
14	A	1313	1262	6.05
15	A	1299	1248	9.69
16	A	1251	1202	10.89
17	A	1151	1107	3.35
18	A	1104	1061	3.06
19	A	1047	1007	8.24
20	A	977	939	74.52
21	A	917	881	6.08
22	A	829	797	21.42
23	A	793	762	20.30
24	A	736	707	36.40
25	A	430	413	1.84
26	A	365	351	6.20
27	A	279	268	0.23
28	A	194	186	0.19
29	A	157	151	0.24
30	A	98	94	0.26

Atom	x (Å)	y (Å)	z (Å)
H1	0.308	-0.873	1.054
C2	0.425	-0.011	0.396
H3	-0.649	1.343	-0.907
Cl4	-2.321	-0.204	-0.024
C5	-0.646	0.496	-0.231
H6	1.818	1.407	-0.441
H7	2.176	0.913	1.215
C8	1.828	0.544	0.238
H9	3.836	-0.105	-0.352
H10	2.860	-1.388	0.392
H11	2.529	-0.881	-1.276
C12	2.823	-0.522	-0.282

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0906	3.1096	2.9190	2.1057	3.1164	2.5895	2.2323	3.8747	2.6866	3.2188	2.8695
C2	1.0906		2.1644	2.7850	1.3409	2.1564	2.1422	1.5165	3.4932	2.7978	2.8249	2.5441
H3	3.1096	2.1644		2.4426	1.0837	2.5112	3.5596	2.8433	4.7459	4.6330	3.8969	3.9910
Cl4	2.9190	2.7850	2.4426		1.8268	4.4606	4.7966	4.2238	6.1667	5.3313	5.0548	5.1606
C5	2.1057	1.3409	1.0837	1.8268		2.6353	3.1985	2.5185	4.5243	4.0294	3.6158	3.6164
H6	3.1164	2.1564	2.5112	4.4606	2.6353		1.7653	1.0983	2.5240	3.0979	2.5378	2.1818
H7	2.5895	2.1422	3.5596	4.7966	3.1985	1.7653		1.1008	2.4995	2.5378	3.0899	2.1724
C8	2.2323	1.5165	2.8433	4.2238	2.5185	1.0983	1.1008		2.1918	2.1966	2.1946	1.5490
H9	3.8747	3.4932	4.7459	6.1667	4.5243	2.5240	2.4995	2.1918		1.7755	1.7786	1.0976
H10	2.6866	2.7978	4.6330	5.3313	4.0294	3.0979	2.5378	2.1966	1.7755		1.7745	1.0981
H11	3.2188	2.8249	3.8969	5.0548	3.6158	2.5378	3.0899	2.1946	1.7786	1.7745		1.0968
C12	2.8695	2.5441	3.9910	5.1606	3.6164	2.1818	2.1724	1.5490	1.0976	1.0981	1.0968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	119.641	H1	C2	C8	116.851
C2	C5	H3	126.098	C2	C5	Cl4	122.343
C2	C8	H6	110.085	C2	C8	H7	108.833
C2	C8	C12	112.174	H3	C5	Cl4	111.558
C5	C2	C8	123.506	H6	C8	H7	106.785
H6	C8	C12	109.839	H7	C8	C12	108.965
C8	C12	H9	110.666	C8	C12	H10	111.013
C8	C12	H11	110.932	H9	C12	H10	107.924
H9	C12	H11	108.295	H10	C12	H11	107.892

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

using model chemistry: B3LYP/SDD

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	0.234
2	C	0.029
3	H	0.257
4	Cl	-0.076
5	C	-0.442
6	H	0.191
7	H	0.194
8	C	-0.384
9	H	0.203
10	H	0.198
11	H	0.210
12	C	-0.614

	x	y	z	Total
	2.575	0.593	-0.035	2.643
CHELPG
AIM
ESP

	x	y	z
x	11.483	0.168	0.680
y	0.168	5.800	-0.693
z	0.680	-0.693	5.369

<r²>	246.257
(<r²>)^1/2	15.693

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

using model chemistry: B3LYP/SDD

States and conformations

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