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	hartrees
Energy at 0K	-616.765431
Energy at 298.15K	-616.772507
Nuclear repulsion energy	201.277699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3252	3087	9.99
2	A	3204	3042	8.35
3	A	3167	3007	28.79
4	A	3159	2999	32.51
5	A	3114	2956	10.93
6	A	3081	2925	28.98
7	A	3065	2909	25.08
8	A	1741	1653	24.70
9	A	1535	1458	5.28
10	A	1527	1450	7.17
11	A	1509	1433	3.61
12	A	1437	1364	1.75
13	A	1376	1306	1.89
14	A	1335	1268	11.48
15	A	1314	1247	7.58
16	A	1267	1203	6.96
17	A	1160	1101	0.79
18	A	1104	1048	1.65
19	A	1060	1006	11.15
20	A	981	931	42.49
21	A	927	880	6.32
22	A	854	811	56.38
23	A	821	780	5.30
24	A	770	731	6.62
25	A	443	421	1.80
26	A	381	362	3.24
27	A	296	281	0.26
28	A	203	193	0.19
29	A	167	159	0.33
30	A	102	96	0.13

Atom	x (Å)	y (Å)	z (Å)
H1	0.286	-0.842	1.106
C2	0.404	-0.011	0.415
H3	-0.624	1.273	-0.935
Cl4	-2.256	-0.193	-0.027
C5	-0.659	0.452	-0.230
H6	1.750	1.392	-0.458
H7	2.141	0.933	1.190
C8	1.782	0.542	0.230
H9	3.770	-0.088	-0.377
H10	2.824	-1.360	0.401
H11	2.460	-0.886	-1.260
C12	2.766	-0.508	-0.282

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0871	3.0765	2.8580	2.0858	3.0950	2.5684	2.2178	3.8605	2.6844	3.2126	2.8610
C2	1.0871		2.1273	2.7025	1.3262	2.1313	2.1233	1.4963	3.4590	2.7712	2.7926	2.5125
H3	3.0765	2.1273		2.3745	1.0831	2.4238	3.5035	2.7708	4.6330	4.5392	3.7781	3.8842
Cl4	2.8580	2.7025	2.3745		1.7341	4.3297	4.6993	4.1123	6.0371	5.2303	4.9234	5.0384
C5	2.0858	1.3262	1.0831	1.7341		2.5961	3.1760	2.4854	4.4642	3.9767	3.5467	3.5573
H6	3.0950	2.1313	2.4238	4.3297	2.5961		1.7549	1.0943	2.5054	3.0768	2.5175	2.1619
H7	2.5684	2.1233	3.5035	4.6993	3.1760	1.7549		1.0967	2.4797	2.5186	3.0674	2.1518
C8	2.2178	1.4963	2.7708	4.1123	2.4854	1.0943	1.0967		2.1720	2.1755	2.1721	1.5272
H9	3.8605	3.4590	4.6330	6.0371	4.4642	2.5054	2.4797	2.1720		1.7659	1.7700	1.0926
H10	2.6844	2.7712	4.5392	5.2303	3.9767	3.0768	2.5186	2.1755	1.7659		1.7651	1.0934
H11	3.2126	2.7926	3.7781	4.9234	3.5467	2.5175	3.0674	2.1721	1.7700	1.7651		1.0923
C12	2.8610	2.5125	3.8842	5.0384	3.5573	2.1619	2.1518	1.5272	1.0926	1.0934	1.0923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	119.265	H1	C2	C8	117.420
C2	C5	H3	123.688	C2	C5	Cl4	123.478
C2	C8	H6	109.747	C2	C8	H7	108.971
C2	C8	C12	112.397	H3	C5	Cl4	112.834
C5	C2	C8	123.310	H6	C8	H7	106.444
H6	C8	C12	110.018	H7	C8	C12	109.079
C8	C12	H9	110.915	C8	C12	H10	111.145
C8	C12	H11	110.944	H9	C12	H10	107.771
H9	C12	H11	108.211	H10	C12	H11	107.715

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	0.175
2	C	-0.061
3	H	0.202
4	Cl	-0.021
5	C	-0.305
6	H	0.168
7	H	0.176
8	C	-0.353
9	H	0.168
10	H	0.167
11	H	0.174
12	C	-0.491

	x	y	z	Total
	2.028	0.485	-0.044	2.086
CHELPG
AIM
ESP

	x	y	z
x	11.592	0.215	0.675
y	0.215	6.090	-0.769
z	0.675	-0.769	5.806

<r²>	235.903
(<r²>)^1/2	15.359

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)