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	hartrees
Energy at 0K	-616.419489
Energy at 298.15K	-616.426424
Nuclear repulsion energy	199.234185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3128	3110	9.15
2	A	3091	3073	7.75
3	A	3060	3043	24.04
4	A	3053	3036	27.41
5	A	3003	2986	11.25
6	A	2972	2955	30.12
7	A	2951	2933	25.33
8	A	1651	1642	25.74
9	A	1429	1421	4.51
10	A	1418	1410	6.50
11	A	1400	1392	2.97
12	A	1343	1335	0.74
13	A	1298	1290	2.74
14	A	1251	1244	5.38
15	A	1242	1234	8.27
16	A	1186	1179	10.35
17	A	1108	1101	0.08
18	A	1047	1041	1.53
19	A	1017	1011	10.86
20	A	924	919	36.19
21	A	891	886	9.05
22	A	815	810	55.68
23	A	772	767	6.35
24	A	738	734	6.53
25	A	429	426	2.03
26	A	369	367	3.27
27	A	287	286	0.24
28	A	197	196	0.14
29	A	161	160	0.21
30	A	98	98	0.20

Atom	x (Å)	y (Å)	z (Å)
H1	0.286	-0.868	1.106
C2	0.410	-0.016	0.416
H3	-0.634	1.301	-0.938
Cl4	-2.279	-0.194	-0.028
C5	-0.667	0.459	-0.230
H6	1.765	1.416	-0.445
H7	2.159	0.922	1.219
C8	1.797	0.540	0.237
H9	3.813	-0.076	-0.372
H10	2.853	-1.382	0.389
H11	2.493	-0.876	-1.289
C12	2.794	-0.505	-0.289

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.1035	3.1192	2.8846	2.1105	3.1316	2.5926	2.2401	3.9049	2.7139	3.2572	2.8924
C2	1.1035		2.1582	2.7313	1.3426	2.1508	2.1403	1.5045	3.4933	2.7990	2.8263	2.5336
H3	3.1192	2.1582		2.4015	1.1004	2.4521	3.5492	2.8056	4.6898	4.5954	3.8265	3.9288
Cl4	2.8846	2.7313	2.4015		1.7510	4.3724	4.7426	4.1498	6.1025	5.2837	4.9826	5.0890
C5	2.1105	1.3426	1.1004	1.7510		2.6220	3.2089	2.5089	4.5138	4.0199	3.5901	3.5930
H6	3.1316	2.1508	2.4521	4.3724	2.6220		1.7795	1.1108	2.5351	3.1158	2.5491	2.1850
H7	2.5926	2.1403	3.5492	4.7426	3.2089	1.7795		1.1138	2.5030	2.5459	3.1045	2.1713
C8	2.2401	1.5045	2.8056	4.1498	2.5089	1.1108	1.1138		2.1944	2.1982	2.1956	1.5373
H9	3.9049	3.4933	4.6898	6.1025	4.5138	2.5351	2.5030	2.1944		1.7906	1.7954	1.1086
H10	2.7139	2.7990	4.5954	5.2837	4.0199	3.1158	2.5459	2.1982	1.7906		1.7894	1.1099
H11	3.2572	2.8263	3.8265	4.9826	3.5901	2.5491	3.1045	2.1956	1.7954	1.7894		1.1088
C12	2.8924	2.5336	3.9288	5.0890	3.5930	2.1850	2.1713	1.5373	1.1086	1.1099	1.1088

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	118.944	H1	C2	C8	117.571
C2	C5	H3	123.807	C2	C5	Cl4	123.444
C2	C8	H6	109.734	C2	C8	H7	108.742
C2	C8	C12	112.800	H3	C5	Cl4	112.748
C5	C2	C8	123.479	H6	C8	H7	106.244
H6	C8	C12	110.167	H7	C8	C12	108.927
C8	C12	H9	111.026	C8	C12	H10	111.259
C8	C12	H11	111.115	H9	C12	H10	107.634
H9	C12	H11	108.129	H10	C12	H11	107.514

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

using model chemistry: PBEPBE/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	0.004
2	C	0.038
3	H	0.046
4	Cl	-0.069
5	C	-0.101
6	H	0.019
7	H	0.044
8	C	-0.028
9	H	0.032
10	H	0.037
11	H	0.043
12	C	-0.064

	x	y	z	Total
	1.829	0.447	-0.042	1.884
CHELPG
AIM
ESP

	x	y	z
x	12.753	0.214	0.618
y	0.214	6.696	-0.793
z	0.618	-0.793	6.273

<r²>	240.358
(<r²>)^1/2	15.503

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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