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	hartrees
Energy at 0K	-616.728662
Energy at 298.15K	-616.735600
HF Energy	-616.728662
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3102	12.56
2	A	3117	3056	13.10
3	A	3076	3016	38.94
4	A	3067	3006	43.66
5	A	3021	2961	14.44
6	A	2993	2934	38.07
7	A	2970	2912	34.35
8	A	1663	1631	27.69
9	A	1508	1479	3.67
10	A	1499	1470	5.79
11	A	1483	1454	2.79
12	A	1407	1379	0.77
13	A	1344	1318	2.67
14	A	1307	1281	10.75
15	A	1287	1261	10.40
16	A	1243	1219	9.04
17	A	1129	1107	1.63
18	A	1076	1055	1.19
19	A	1018	998	10.30
20	A	943	924	39.86
21	A	901	883	3.29
22	A	815	799	45.46
23	A	773	758	18.71
24	A	745	730	12.85
25	A	435	427	2.56
26	A	371	363	4.30
27	A	290	284	0.23
28	A	198	194	0.19
29	A	161	158	0.25
30	A	92	91	0.13

Atom	x (Å)	y (Å)	z (Å)
H1	0.291	-0.796	1.162
C2	0.410	0.010	0.433
H3	-0.621	1.242	-0.991
Cl4	-2.275	-0.195	-0.025
C5	-0.656	0.448	-0.245
H6	1.770	1.394	-0.486
H7	2.175	0.961	1.179
C8	1.799	0.553	0.224
H9	3.790	-0.113	-0.395
H10	2.832	-1.370	0.423
H11	2.452	-0.920	-1.254
C12	2.777	-0.526	-0.281

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0932	3.1009	2.8898	2.1035	3.1148	2.5764	2.2309	3.8905	2.7078	3.2437	2.8874
C2	1.0932		2.1461	2.7309	1.3374	2.1474	2.1390	1.5066	3.4825	2.7875	2.8076	2.5301
H3	3.1009	2.1461		2.3940	1.0894	2.4475	3.5495	2.7936	4.6522	4.5536	3.7660	3.8948
Cl4	2.8898	2.7309	2.3940		1.7551	4.3696	4.7520	4.1495	6.0765	5.2590	4.9372	5.0689
C5	2.1035	1.3374	1.0894	1.7551		2.6152	3.2103	2.5023	4.4842	3.9897	3.5428	3.5690
H6	3.1148	2.1474	2.4475	4.3696	2.6152		1.7676	1.1012	2.5225	3.0975	2.5325	2.1780
H7	2.5764	2.1390	3.5495	4.7520	3.2103	1.7676		1.1040	2.4979	2.5366	3.0879	2.1689
C8	2.2309	1.5066	2.7936	4.1495	2.5023	1.1012	1.1040		2.1887	2.1917	2.1870	1.5413
H9	3.8905	3.4825	4.6522	6.0765	4.4842	2.5225	2.4979	2.1887		1.7793	1.7835	1.0997
H10	2.7078	2.7875	4.5536	5.2590	3.9897	3.0975	2.5366	2.1917	1.7793		1.7771	1.1004
H11	3.2437	2.8076	3.7660	4.9372	3.5428	2.5325	3.0879	2.1870	1.7835	1.7771		1.0992
C12	2.8874	2.5301	3.8948	5.0689	3.5690	2.1780	2.1689	1.5413	1.0997	1.1004	1.0992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	119.394	H1	C2	C8	117.347
C2	C5	H3	123.696	C2	C5	Cl4	123.611
C2	C8	H6	109.802	C2	C8	H7	109.066
C2	C8	C12	112.341	H3	C5	Cl4	112.693
C5	C2	C8	123.243	H6	C8	H7	106.454
H6	C8	C12	109.945	H7	C8	C12	109.052
C8	C12	H9	110.995	C8	C12	H10	111.093
C8	C12	H11	110.736	H9	C12	H10	107.853
H9	C12	H11	108.297	H10	C12	H11	107.735

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

using model chemistry: B97D3/6-31G*

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	0.154
2	C	-0.040
3	H	0.184
4	Cl	-0.030
5	C	-0.278
6	H	0.151
7	H	0.159
8	C	-0.313
9	H	0.154
10	H	0.154
11	H	0.161
12	C	-0.454

	x	y	z	Total
	2.026	0.474	-0.060	2.081
CHELPG
AIM
ESP

	x	y	z
x	12.156	0.290	0.668
y	0.290	6.154	-0.787
z	0.668	-0.787	5.994

<r²>	239.004
(<r²>)^1/2	15.460

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

using model chemistry: B97D3/6-31G*

States and conformations

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