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	hartrees
Energy at 0K	-615.071448
Energy at 298.15K	-615.078809
Nuclear repulsion energy	201.327686

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3374	3065	12.79
2	A	3308	3005	8.63
3	A	3233	2937	58.39
4	A	3227	2932	63.02
5	A	3200	2907	4.35
6	A	3165	2875	25.00
7	A	3160	2871	45.65
8	A	1847	1678	22.87
9	A	1622	1473	5.86
10	A	1613	1466	6.30
11	A	1604	1457	3.22
12	A	1535	1395	1.64
13	A	1479	1344	3.45
14	A	1427	1297	11.62
15	A	1407	1278	10.14
16	A	1357	1233	10.51
17	A	1226	1114	1.43
18	A	1190	1081	4.90
19	A	1098	998	8.66
20	A	1075	976	52.64
21	A	970	881	0.93
22	A	916	833	6.09
23	A	885	804	60.55
24	A	817	743	16.18
25	A	475	431	2.28
26	A	403	366	4.30
27	A	313	284	0.34
28	A	215	195	0.24
29	A	178	161	0.32
30	A	108	98	0.09

Atom	x (Å)	y (Å)	z (Å)
H1	0.272	-0.823	1.095
C2	0.395	-0.004	0.405
H3	-0.628	1.264	-0.940
Cl4	-2.259	-0.195	-0.025
C5	-0.653	0.455	-0.236
H6	1.764	1.387	-0.455
H7	2.131	0.926	1.188
C8	1.786	0.544	0.229
H9	3.769	-0.096	-0.364
H10	2.823	-1.358	0.406
H11	2.473	-0.888	-1.250
C12	2.771	-0.513	-0.276

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0781	3.0503	2.8380	2.0645	3.0841	2.5544	2.2158	3.8584	2.6952	3.2158	2.8669
C2	1.0781		2.1122	2.6954	1.3118	2.1323	2.1190	1.5048	3.4619	2.7794	2.7991	2.5236
H3	3.0503	2.1122		2.3715	1.0718	2.4434	3.5001	2.7764	4.6384	4.5373	3.7864	3.8925
Cl4	2.8380	2.6954	2.3715		1.7454	4.3438	4.6901	4.1192	6.0386	5.2305	4.9363	5.0464
C5	2.0645	1.3118	1.0718	1.7454		2.5993	3.1622	2.4841	4.4584	3.9722	3.5496	3.5587
H6	3.0841	2.1323	2.4434	4.3438	2.5993		1.7450	1.0857	2.4960	3.0653	2.5120	2.1583
H7	2.5544	2.1190	3.5001	4.6901	3.1622	1.7450		1.0880	2.4773	2.5114	3.0577	2.1504
C8	2.2158	1.5048	2.7764	4.1192	2.4841	1.0857	1.0880		2.1674	2.1737	2.1705	1.5314
H9	3.8584	3.4619	4.6384	6.0386	4.4584	2.4960	2.4773	2.1674		1.7555	1.7590	1.0856
H10	2.6952	2.7794	4.5373	5.2305	3.9722	3.0653	2.5114	2.1737	1.7555		1.7561	1.0864
H11	3.2158	2.7991	3.7864	4.9363	3.5496	2.5120	3.0577	2.1705	1.7590	1.7561		1.0855
C12	2.8669	2.5236	3.8925	5.0464	3.5587	2.1583	2.1504	1.5314	1.0856	1.0864	1.0855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	119.182	H1	C2	C8	117.199
C2	C5	H3	124.480	C2	C5	Cl4	123.063
C2	C8	H6	109.745	C2	C8	H7	108.561
C2	C8	C12	112.433	H3	C5	Cl4	112.456
C5	C2	C8	123.618	H6	C8	H7	106.794
H6	C8	C12	109.949	H7	C8	C12	109.187
C8	C12	H9	110.673	C8	C12	H10	111.125
C8	C12	H11	110.928	H9	C12	H10	107.848
H9	C12	H11	108.234	H10	C12	H11	107.907

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

using model chemistry: HF/6-311G**

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	0.126
2	C	-0.091
3	H	0.153
4	Cl	-0.106
5	C	-0.163
6	H	0.099
7	H	0.110
8	C	-0.175
9	H	0.097
10	H	0.090
11	H	0.098
12	C	-0.238

	x	y	z	Total
	2.383	0.562	-0.027	2.449
CHELPG
AIM
ESP

	x	y	z
x	11.705	0.092	0.728
y	0.092	6.300	-0.684
z	0.728	-0.684	6.055

<r²>	237.114
(<r²>)^1/2	15.399

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

using model chemistry: HF/6-311G**

States and conformations

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