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	hartrees
Energy at 0K	-616.501011
Energy at 298.15K	-616.508207
HF Energy	-616.501011
Nuclear repulsion energy	212.751499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3267	3119	8.96
2	A	3188	3044	4.42
3	A	3172	3028	9.21
4	A	3168	3025	11.17
5	A	3153	3011	14.18
6	A	3125	2984	2.51
7	A	3067	2928	13.88
8	A	1729	1651	2.50
9	A	1494	1426	3.34
10	A	1488	1421	10.33
11	A	1458	1392	11.15
12	A	1413	1349	10.38
13	A	1335	1274	2.07
14	A	1313	1254	2.08
15	A	1268	1210	25.93
16	A	1205	1151	11.16
17	A	1121	1070	2.34
18	A	1047	1000	42.16
19	A	1025	978	10.96
20	A	982	937	8.33
21	A	961	917	46.00
22	A	884	844	9.76
23	A	727	694	43.26
24	A	641	612	13.03
25	A	463	442	6.37
26	A	322	308	1.41
27	A	306	292	1.31
28	A	283	270	4.61
29	A	256	245	0.34
30	A	104	99	0.16

Atom	x (Å)	y (Å)	z (Å)
H1	3.175	-0.776	0.415
C2	1.183	-0.129	0.437
H3	2.401	-0.487	-1.229
C4	2.326	-0.487	-0.164
H5	0.186	0.253	-1.389
C6	-0.019	0.302	-0.317
H7	-0.665	1.799	1.111
H8	-1.318	2.033	-0.523
H9	0.386	2.419	-0.184
C10	-0.433	1.734	0.045
H11	1.124	-0.140	1.504
Cl12	-1.391	-0.801	0.017

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.0940	1.8406	1.0672	3.6399	3.4494	4.6751	5.3808	4.2828	4.4101	2.4071	4.5830
C2	2.0940		2.0940	1.3397	2.1155	1.4831	2.7548	3.4428	2.7414	2.4971	1.0692	2.6930
H3	1.8406	2.0940		1.0680	2.3404	2.7033	4.4832	4.5468	3.6870	3.8186	3.0366	4.0034
C4	1.0672	1.3397	1.0680		2.5750	2.4791	3.9748	4.4452	3.4945	3.5480	2.0850	3.7344
H5	3.6399	2.1155	2.3404	2.5750		1.0927	3.0604	2.4857	2.4868	2.1521	3.0673	2.3615
C6	3.4494	1.4831	2.7033	2.4791	1.0927		2.1673	2.1737	2.1592	1.5332	2.1954	1.7922
H7	4.6751	2.7548	4.4832	3.9748	3.0604	2.1673		1.7757	1.7793	1.0930	2.6677	2.9128
H8	5.3808	3.4428	4.5468	4.4452	2.4857	2.1737	1.7757		1.7798	1.0935	3.8469	2.8863
H9	4.2828	2.7414	3.6870	3.4945	2.4868	2.1592	1.7793	1.7798		1.0923	3.1537	3.6834
C10	4.4101	2.4971	3.8186	3.5480	2.1521	1.5332	1.0930	1.0935	1.0923		2.8400	2.7098
H11	2.4071	1.0692	3.0366	2.0850	3.0673	2.1954	2.6677	3.8469	3.1537	2.8400		2.9953
Cl12	4.5830	2.6930	4.0034	3.7344	2.3615	1.7922	2.9128	2.8863	3.6834	2.7098	2.9953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	120.487	H1	C4	H3	119.083
C2	C4	H3	120.430	C2	C6	H5	109.497
C2	C6	C10	111.753	C2	C6	Cl12	110.259
C4	C2	C6	122.777	C4	C2	H11	119.462
H5	C6	C10	108.929	H5	C6	Cl12	107.392
C6	C2	H11	117.758	C6	C10	H7	110.100
C6	C10	H8	110.574	C6	C10	H9	109.502
H7	C10	H8	108.597	H7	C10	H9	109.017
H8	C10	H9	109.020	C10	C6	Cl12	108.902

All results from a given calculation for CH₂CHCHClCH₃ (1-Butene, 3-chloro-)

using model chemistry: HSEh1PBE/6-31+G**

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	0.163
2	C	-0.066
3	H	0.153
4	C	-0.416
5	H	0.204
6	C	-0.015
7	H	0.184
8	H	0.185
9	H	0.179
10	C	-0.624
11	H	0.167
12	Cl	-0.114

	x	y	z	Total
	1.655	1.540	-0.333	2.285
CHELPG
AIM
ESP

	x	y	z
x	11.428	-0.170	-0.605
y	-0.170	8.394	0.085
z	-0.605	0.085	7.555

<r²>	174.318
(<r²>)^1/2	13.203

All results from a given calculation for CH2CHCHClCH3 (1-Butene, 3-chloro-)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for CH₂CHCHClCH₃ (1-Butene, 3-chloro-)