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	hartrees
Energy at 0K	-616.800543
Energy at 298.15K	-616.807492
HF Energy	-616.800543
Nuclear repulsion energy	199.851345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	3104	12.95
2	A	3101	3057	12.02
3	A	3056	3013	41.79
4	A	3049	3005	47.60
5	A	3008	2965	12.18
6	A	2978	2936	39.58
7	A	2961	2918	32.67
8	A	1645	1622	29.01
9	A	1480	1459	5.06
10	A	1471	1450	6.97
11	A	1457	1436	3.61
12	A	1382	1362	1.37
13	A	1325	1306	1.88
14	A	1290	1272	8.26
15	A	1272	1254	10.92
16	A	1226	1209	9.74
17	A	1117	1101	1.67
18	A	1065	1050	1.74
19	A	1009	994	9.91
20	A	935	922	49.37
21	A	893	880	3.26
22	A	808	796	42.96
23	A	775	764	20.86
24	A	741	730	22.16
25	A	434	428	2.63
26	A	369	363	4.66
27	A	286	282	0.30
28	A	195	192	0.17
29	A	160	158	0.22
30	A	92	91	0.15

Atom	x (Å)	y (Å)	z (Å)
H1	0.286	-0.790	1.160
C2	0.409	0.012	0.431
H3	-0.623	1.236	-0.994
Cl4	-2.273	-0.195	-0.024
C5	-0.653	0.447	-0.247
H6	1.768	1.392	-0.483
H7	2.168	0.958	1.178
C8	1.797	0.553	0.224
H9	3.786	-0.114	-0.393
H10	2.829	-1.367	0.423
H11	2.452	-0.920	-1.251
C12	2.775	-0.526	-0.280

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0907	3.0936	2.8816	2.0961	3.1083	2.5687	2.2280	3.8880	2.7105	3.2436	2.8878
C2	1.0907		2.1430	2.7274	1.3327	2.1426	2.1329	1.5047	3.4785	2.7863	2.8057	2.5289
H3	3.0936	2.1430		2.3892	1.0862	2.4498	3.5478	2.7941	4.6496	4.5497	3.7634	3.8933
Cl4	2.8816	2.7274	2.3892		1.7568	4.3655	4.7431	4.1455	6.0701	5.2540	4.9345	5.0649
C5	2.0961	1.3327	1.0862	1.7568		2.6094	3.2016	2.4971	4.4762	3.9834	3.5375	3.5634
H6	3.1083	2.1426	2.4498	4.3655	2.6094		1.7636	1.0983	2.5198	3.0925	2.5301	2.1759
H7	2.5687	2.1329	3.5478	4.7431	3.2016	1.7636		1.1012	2.4965	2.5325	3.0829	2.1666
C8	2.2280	1.5047	2.7941	4.1455	2.4971	1.0983	1.1012		2.1860	2.1888	2.1840	1.5402
H9	3.8880	3.4785	4.6496	6.0701	4.4762	2.5198	2.4965	2.1860		1.7746	1.7788	1.0970
H10	2.7105	2.7863	4.5497	5.2540	3.9834	3.0925	2.5325	2.1888	1.7746		1.7729	1.0976
H11	3.2436	2.8057	3.7634	4.9345	3.5375	2.5301	3.0829	2.1840	1.7788	1.7729		1.0966
C12	2.8878	2.5289	3.8933	5.0649	3.5634	2.1759	2.1666	1.5402	1.0970	1.0976	1.0966

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	119.309	H1	C2	C8	117.428
C2	C5	H3	123.887	C2	C5	Cl4	123.563
C2	C8	H6	109.716	C2	C8	H7	108.903
C2	C8	C12	112.406	H3	C5	Cl4	112.550
C5	C2	C8	123.246	H6	C8	H7	106.492
H6	C8	C12	110.024	H7	C8	C12	109.116
C8	C12	H9	111.021	C8	C12	H10	111.096
C8	C12	H11	110.740	H9	C12	H10	107.833
H9	C12	H11	108.268	H10	C12	H11	107.750

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

using model chemistry: B97D3/6-311G**

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	0.116
2	C	-0.058
3	H	0.157
4	Cl	-0.071
5	C	-0.205
6	H	0.112
7	H	0.127
8	C	-0.219
9	H	0.112
10	H	0.110
11	H	0.117
12	C	-0.301

	x	y	z	Total
	2.097	0.481	-0.040	2.152
CHELPG
AIM
ESP

	x	y	z
x	13.085	0.288	0.610
y	0.288	6.709	-0.722
z	0.610	-0.722	6.484

<r²>	239.081
(<r²>)^1/2	15.462

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

using model chemistry: B97D3/6-311G**

States and conformations

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