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	hartrees
Energy at 0K	-616.712014
Energy at 298.15K	-616.719080
Nuclear repulsion energy	198.725832

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3281	3130	7.17
2	A	3203	3055	7.21
3	A	3161	3015	31.32
4	A	3152	3006	35.53
5	A	3103	2960	10.65
6	A	3067	2925	30.30
7	A	3052	2911	26.11
8	A	1734	1653	24.40
9	A	1547	1476	8.86
10	A	1540	1469	9.66
11	A	1528	1457	5.73
12	A	1456	1388	4.20
13	A	1384	1320	1.27
14	A	1338	1276	5.25
15	A	1321	1260	13.09
16	A	1274	1215	11.86
17	A	1169	1115	2.11
18	A	1121	1069	1.88
19	A	1065	1016	8.69
20	A	991	945	60.15
21	A	934	891	4.92
22	A	853	814	13.56
23	A	820	782	28.40
24	A	757	722	36.15
25	A	440	420	1.70
26	A	375	358	5.54
27	A	287	274	0.29
28	A	199	190	0.22
29	A	164	156	0.44
30	A	100	95	0.15

Atom	x (Å)	y (Å)	z (Å)
H1	0.300	-0.847	1.088
C2	0.420	-0.007	0.408
H3	-0.626	1.303	-0.932
Cl4	-2.298	-0.198	-0.025
C5	-0.635	0.477	-0.234
H6	1.790	1.397	-0.447
H7	2.166	0.919	1.202
C8	1.809	0.540	0.235
H9	3.800	-0.104	-0.367
H10	2.836	-1.378	0.393
H11	2.488	-0.882	-1.268
C12	2.791	-0.518	-0.283

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0872	3.0913	2.9001	2.0919	3.1000	2.5710	2.2197	3.8618	2.6828	3.2149	2.8622
C2	1.0872		2.1458	2.7594	1.3273	2.1396	2.1291	1.5024	3.4683	2.7778	2.8015	2.5218
H3	3.0913	2.1458		2.4227	1.0806	2.4659	3.5346	2.8057	4.6780	4.5745	3.8184	3.9259
Cl4	2.9001	2.7594	2.4227		1.8067	4.4084	4.7621	4.1810	6.1080	5.2847	4.9915	5.1058
C5	2.0919	1.3273	1.0806	1.8067		2.6026	3.1787	2.4898	4.4748	3.9857	3.5592	3.5684
H6	3.1000	2.1396	2.4659	4.4084	2.6026		1.7575	1.0955	2.5098	3.0824	2.5213	2.1675
H7	2.5710	2.1291	3.5346	4.7621	3.1787	1.7575		1.0980	2.4855	2.5260	3.0739	2.1591
C8	2.2197	1.5024	2.8057	4.1810	2.4898	1.0955	1.0980		2.1771	2.1816	2.1778	1.5340
H9	3.8618	3.4683	4.6780	6.1080	4.4748	2.5098	2.4855	2.1771		1.7685	1.7718	1.0934
H10	2.6828	2.7778	4.5745	5.2847	3.9857	3.0824	2.5260	2.1816	1.7685		1.7677	1.0944
H11	3.2149	2.8015	3.8184	4.9915	3.5592	2.5213	3.0739	2.1778	1.7718	1.7677		1.0932
C12	2.8622	2.5218	3.9259	5.1058	3.5684	2.1675	2.1591	1.5340	1.0934	1.0944	1.0932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	119.760	H1	C2	C8	117.092
C2	C5	H3	125.731	C2	C5	Cl4	122.666
C2	C8	H6	109.900	C2	C8	H7	108.928
C2	C8	C12	112.301	H3	C5	Cl4	111.603
C5	C2	C8	123.143	H6	C8	H7	106.502
H6	C8	C12	109.917	H7	C8	C12	109.116
C8	C12	H9	110.803	C8	C12	H10	111.095
C8	C12	H11	110.869	H9	C12	H10	107.872
H9	C12	H11	108.257	H10	C12	H11	107.817

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

using model chemistry: B1B95/6-31G

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	0.177
2	C	-0.022
3	H	0.203
4	Cl	0.028
5	C	-0.400
6	H	0.163
7	H	0.175
8	C	-0.355
9	H	0.160
10	H	0.159
11	H	0.167
12	C	-0.456

	x	y	z	Total
	2.566	0.597	-0.045	2.635
CHELPG
AIM
ESP

	x	y	z
x	11.547	0.318	0.677
y	0.318	5.813	-0.855
z	0.677	-0.855	5.443

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/6-31G

States and conformations

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