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	hartrees
Energy at 0K	-616.814524
Energy at 298.15K	-616.821624
Nuclear repulsion energy	200.688731

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3231	3096	8.30
2	A	3190	3057	6.18
3	A	3152	3021	24.88
4	A	3146	3015	28.00
5	A	3100	2971	9.67
6	A	3060	2932	29.01
7	A	3048	2921	25.40
8	A	1728	1656	23.21
9	A	1484	1422	5.57
10	A	1474	1412	7.13
11	A	1459	1398	3.40
12	A	1399	1341	1.21
13	A	1354	1297	2.53
14	A	1301	1247	6.85
15	A	1291	1237	6.50
16	A	1235	1183	9.80
17	A	1147	1100	0.09
18	A	1092	1047	2.09
19	A	1055	1011	10.51
20	A	970	930	40.40
21	A	922	884	8.42
22	A	848	813	55.74
23	A	817	783	5.46
24	A	767	735	6.78
25	A	444	425	1.88
26	A	382	366	3.11
27	A	297	285	0.26
28	A	206	197	0.16
29	A	166	159	0.24
30	A	102	98	0.18

Atom	x (Å)	y (Å)	z (Å)
H1	0.279	-0.859	1.096
C2	0.404	-0.015	0.411
H3	-0.629	1.292	-0.932
Cl4	-2.262	-0.194	-0.027
C5	-0.662	0.457	-0.230
H6	1.756	1.405	-0.440
H7	2.140	0.915	1.211
C8	1.786	0.537	0.236
H9	3.785	-0.078	-0.369
H10	2.833	-1.372	0.388
H11	2.475	-0.871	-1.278
C12	2.775	-0.503	-0.285

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0942	3.0920	2.8562	2.0917	3.1093	2.5737	2.2263	3.8794	2.6999	3.2343	2.8749
C2	1.0942		2.1394	2.7075	1.3305	2.1375	2.1258	1.4977	3.4703	2.7827	2.8064	2.5188
H3	3.0920	2.1394		2.3853	1.0909	2.4383	3.5220	2.7868	4.6560	4.5634	3.7993	3.9022
Cl4	2.8562	2.7075	2.3853		1.7388	4.3441	4.7054	4.1211	6.0576	5.2458	4.9461	5.0527
C5	2.0917	1.3305	1.0909	1.7388		2.6061	3.1843	2.4931	4.4816	3.9932	3.5648	3.5693
H6	3.1093	2.1375	2.4383	4.3441	2.6061		1.7648	1.1013	2.5139	3.0917	2.5297	2.1688
H7	2.5737	2.1258	3.5220	4.7054	3.1843	1.7648		1.1039	2.4870	2.5273	3.0815	2.1570
C8	2.2263	1.4977	2.7868	4.1211	2.4931	1.1013	1.1039		2.1775	2.1826	2.1795	1.5272
H9	3.8794	3.4703	4.6560	6.0576	4.4816	2.5139	2.4870	2.1775		1.7761	1.7809	1.0994
H10	2.6999	2.7827	4.5634	5.2458	3.9932	3.0917	2.5273	2.1826	1.7761		1.7760	1.1007
H11	3.2343	2.8064	3.7993	4.9461	3.5648	2.5297	3.0815	2.1795	1.7809	1.7760		1.1000
C12	2.8749	2.5188	3.9022	5.0527	3.5693	2.1688	2.1570	1.5272	1.0994	1.1007	1.1000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	118.906	H1	C2	C8	117.549
C2	C5	H3	123.846	C2	C5	Cl4	123.248
C2	C8	H6	109.715	C2	C8	H7	108.644
C2	C8	C12	112.747	H3	C5	Cl4	112.905
C5	C2	C8	123.541	H6	C8	H7	106.309
H6	C8	C12	110.139	H7	C8	C12	109.068
C8	C12	H9	110.944	C8	C12	H10	111.271
C8	C12	H11	111.070	H9	C12	H10	107.659
H9	C12	H11	108.135	H10	C12	H11	107.606

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

using model chemistry: mPW1PW91/cc-pVDZ

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	0.028
2	C	0.011
3	H	0.064
4	Cl	-0.081
5	C	-0.110
6	H	0.033
7	H	0.056
8	C	-0.055
9	H	0.044
10	H	0.047
11	H	0.053
12	C	-0.090

	x	y	z	Total
	1.950	0.474	-0.044	2.007
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>	237.187
(<r²>)^1/2	15.401

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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