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	hartrees
Energy at 0K	-616.722257
Energy at 298.15K	-616.729315
Nuclear repulsion energy	200.474369

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3224	3096	8.61
2	A	3178	3051	7.71
3	A	3137	3011	28.14
4	A	3129	3005	32.66
5	A	3087	2964	10.38
6	A	3050	2928	33.42
7	A	3036	2915	25.57
8	A	1705	1637	25.93
9	A	1504	1444	7.75
10	A	1498	1438	9.03
11	A	1481	1422	4.37
12	A	1412	1356	3.17
13	A	1355	1301	1.58
14	A	1317	1265	9.96
15	A	1295	1244	7.93
16	A	1252	1202	6.48
17	A	1145	1099	1.04
18	A	1090	1047	2.29
19	A	1044	1003	11.43
20	A	964	926	52.51
21	A	916	879	5.32
22	A	841	808	57.89
23	A	815	782	8.93
24	A	763	732	7.75
25	A	442	425	1.99
26	A	378	363	3.35
27	A	292	280	0.28
28	A	201	193	0.16
29	A	166	159	0.25
30	A	101	97	0.22

Atom	x (Å)	y (Å)	z (Å)
H1	0.288	-0.858	1.094
C2	0.405	-0.017	0.411
H3	-0.632	1.286	-0.925
Cl4	-2.268	-0.193	-0.028
C5	-0.663	0.455	-0.228
H6	1.757	1.399	-0.448
H7	2.141	0.924	1.201
C8	1.788	0.540	0.233
H9	3.787	-0.075	-0.370
H10	2.845	-1.363	0.394
H11	2.486	-0.877	-1.269
C12	2.784	-0.504	-0.284

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0896	3.0856	2.8687	2.0917	3.1030	2.5731	2.2238	3.8734	2.6988	3.2267	2.8726
C2	1.0896		2.1358	2.7145	1.3316	2.1376	2.1264	1.5010	3.4715	2.7861	2.8085	2.5249
H3	3.0856	2.1358		2.3807	1.0854	2.4394	3.5136	2.7851	4.6580	4.5661	3.8105	3.9097
Cl4	2.8687	2.7145	2.3807		1.7418	4.3484	4.7110	4.1294	6.0658	5.2615	4.9599	5.0672
C5	2.0917	1.3316	1.0854	1.7418		2.6071	3.1820	2.4955	4.4845	3.9999	3.5742	3.5784
H6	3.1030	2.1376	2.4394	4.3484	2.6071		1.7585	1.0965	2.5102	3.0852	2.5265	2.1682
H7	2.5731	2.1264	3.5136	4.7110	3.1820	1.7585		1.0991	2.4855	2.5250	3.0758	2.1576
C8	2.2238	1.5010	2.7851	4.1294	2.4955	1.0965	1.0991		2.1777	2.1829	2.1799	1.5329
H9	3.8734	3.4715	4.6580	6.0658	4.4845	2.5102	2.4855	2.1777		1.7691	1.7731	1.0949
H10	2.6988	2.7861	4.5661	5.2615	3.9999	3.0852	2.5250	2.1829	1.7691		1.7688	1.0955
H11	3.2267	2.8085	3.8105	4.9599	3.5742	2.5265	3.0758	2.1799	1.7731	1.7688		1.0946
C12	2.8726	2.5249	3.9097	5.0672	3.5784	2.1682	2.1576	1.5329	1.0949	1.0955	1.0946

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	119.183	H1	C2	C8	117.399
C2	C5	H3	123.850	C2	C5	Cl4	123.514
C2	C8	H6	109.786	C2	C8	H7	108.756
C2	C8	C12	112.657	H3	C5	Cl4	112.636
C5	C2	C8	123.415	H6	C8	H7	106.439
H6	C8	C12	109.990	H7	C8	C12	109.011
C8	C12	H9	110.833	C8	C12	H10	111.212
C8	C12	H11	111.029	H9	C12	H10	107.732
H9	C12	H11	108.162	H10	C12	H11	107.729

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

using model chemistry: B3PW91/6-31+G**

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	0.165
2	C	0.124
3	H	0.190
4	Cl	0.081
5	C	-0.480
6	H	0.156
7	H	0.173
8	C	-0.307
9	H	0.166
10	H	0.165
11	H	0.172
12	C	-0.604

	x	y	z	Total
	2.097	0.508	-0.036	2.158
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	238.396
(<r²>)^1/2	15.440

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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