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	hartrees
Energy at 0K	-616.390845
Energy at 298.15K	-616.397778
Nuclear repulsion energy	199.453559

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3096	10.27
2	A	3103	3051	9.40
3	A	3070	3020	27.69
4	A	3062	3012	31.36
5	A	3011	2962	12.37
6	A	2987	2938	29.78
7	A	2960	2912	25.93
8	A	1660	1632	26.95
9	A	1488	1464	4.93
10	A	1479	1455	7.02
11	A	1459	1435	3.55
12	A	1386	1363	1.36
13	A	1326	1304	1.97
14	A	1288	1267	9.95
15	A	1269	1248	9.50
16	A	1225	1205	7.80
17	A	1122	1104	0.98
18	A	1063	1046	1.19
19	A	1022	1006	11.76
20	A	936	920	40.61
21	A	898	884	6.34
22	A	821	807	56.78
23	A	775	762	8.24
24	A	742	730	6.67
25	A	431	424	1.99
26	A	370	364	3.51
27	A	289	284	0.21
28	A	198	195	0.16
29	A	163	160	0.26
30	A	98	96	0.16

Atom	x (Å)	y (Å)	z (Å)
H1	0.293	-0.849	1.120
C2	0.410	-0.011	0.421
H3	-0.631	1.282	-0.947
Cl4	-2.278	-0.194	-0.028
C5	-0.664	0.455	-0.232
H6	1.765	1.406	-0.460
H7	2.162	0.937	1.202
C8	1.796	0.545	0.232
H9	3.804	-0.085	-0.378
H10	2.848	-1.374	0.400
H11	2.483	-0.889	-1.275
C12	2.790	-0.511	-0.286

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0978	3.1091	2.8906	2.1080	3.1222	2.5865	2.2339	3.8924	2.7059	3.2453	2.8851
C2	1.0978		2.1504	2.7307	1.3400	2.1494	2.1400	1.5056	3.4875	2.7939	2.8190	2.5328
H3	3.1091	2.1504		2.3947	1.0938	2.4479	3.5406	2.7973	4.6751	4.5797	3.8103	3.9184
Cl4	2.8906	2.7307	2.3947		1.7510	4.3692	4.7436	4.1486	6.0923	5.2775	4.9702	5.0841
C5	2.1080	1.3400	1.0938	1.7510		2.6187	3.2056	2.5054	4.5025	4.0101	3.5774	3.5869
H6	3.1222	2.1494	2.4479	4.3692	2.6187		1.7721	1.1054	2.5270	3.1052	2.5394	2.1807
H7	2.5865	2.1400	3.5406	4.7436	3.2056	1.7721		1.1083	2.4978	2.5412	3.0948	2.1694
C8	2.2339	1.5056	2.7973	4.1486	2.5054	1.1054	1.1083		2.1907	2.1949	2.1912	1.5397
H9	3.8924	3.4875	4.6751	6.0923	4.5025	2.5270	2.4978	2.1907		1.7833	1.7876	1.1033
H10	2.7059	2.7939	4.5797	5.2775	4.0101	3.1052	2.5412	2.1949	1.7833		1.7819	1.1041
H11	3.2453	2.8190	3.8103	4.9702	3.5774	2.5394	3.0948	2.1912	1.7876	1.7819		1.1029
C12	2.8851	2.5328	3.9184	5.0841	3.5869	2.1807	2.1694	1.5397	1.1033	1.1041	1.1029

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	119.369	H1	C2	C8	117.339
C2	C5	H3	123.828	C2	C5	Cl4	123.571
C2	C8	H6	109.865	C2	C8	H7	108.961
C2	C8	C12	112.545	H3	C5	Cl4	112.601
C5	C2	C8	123.285	H6	C8	H7	106.359
H6	C8	C12	109.975	H7	C8	C12	108.935
C8	C12	H9	110.885	C8	C12	H10	111.172
C8	C12	H11	110.949	H9	C12	H10	107.780
H9	C12	H11	108.236	H10	C12	H11	107.679

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

using model chemistry: PBEPBEultrafine/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	0.158
2	C	-0.036
3	H	0.189
4	Cl	-0.016
5	C	-0.299
6	H	0.160
7	H	0.169
8	C	-0.339
9	H	0.163
10	H	0.163
11	H	0.171
12	C	-0.483

	x	y	z	Total
	1.988	0.469	-0.044	2.043
CHELPG
AIM
ESP

	x	y	z
x	12.241	0.269	0.657
y	0.269	6.251	-0.787
z	0.657	-0.787	5.941

<r²>	239.832
(<r²>)^1/2	15.487

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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