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	hartrees
Energy at 0K	-41.663332
Energy at 298.15K	-41.670363
Nuclear repulsion energy	89.599244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3246	3144	35.91
2	A	3177	3077	11.96
3	A	3157	3057	43.85
4	A	3146	3047	14.99
5	A	3138	3039	14.03
6	A	3123	3024	18.35
7	A	3041	2945	27.88
8	A	1688	1634	0.80
9	A	1505	1457	5.54
10	A	1495	1448	9.87
11	A	1463	1417	18.31
12	A	1428	1383	9.92
13	A	1339	1297	3.29
14	A	1321	1280	0.31
15	A	1249	1210	16.53
16	A	1201	1163	27.07
17	A	1115	1080	3.07
18	A	1053	1019	58.19
19	A	1031	999	9.35
20	A	993	961	83.07
21	A	981	950	9.98
22	A	868	840	12.50
23	A	707	684	42.50
24	A	577	559	30.33
25	A	430	416	16.45
26	A	310	301	1.37
27	A	295	285	3.81
28	A	266	257	8.03
29	A	243	235	0.34
30	A	96	93	0.05

Atom	x (Å)	y (Å)	z (Å)
H1	3.152	-0.107	0.436
C2	1.008	0.052	0.449
H3	2.329	-0.187	-1.238
C4	2.229	-0.087	-0.152
H5	-0.112	0.031	-1.414
C6	-0.284	0.122	-0.334
H7	-1.397	1.354	1.099
H8	-2.133	1.289	-0.531
H9	-0.651	2.262	-0.254
C10	-1.180	1.329	0.018
H11	0.924	0.135	1.538
Cl12	-1.315	-1.492	0.063

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1503	1.8674	1.0950	3.7549	3.5289	4.8236	5.5517	4.5334	4.5831	2.4976	4.6923
C2	2.1503		2.1561	1.3679	2.1742	1.5122	2.8106	3.5153	2.8513	2.5697	1.0950	2.8162
H3	1.8674	2.1561		1.0953	2.4571	2.7823	4.6599	4.7528	3.9802	4.0234	3.1277	4.0837
C4	1.0950	1.3679	1.0953		2.6622	2.5280	4.0969	4.5896	3.7174	3.6950	2.1464	3.8185
H5	3.7549	2.1742	2.4571	2.6622		1.0981	3.1168	2.5392	2.5714	2.2084	3.1303	2.4393
C6	3.5289	1.5122	2.7823	2.5280	1.0981		2.1922	2.1953	2.1722	1.5436	2.2274	1.9565
H7	4.8236	2.8106	4.6599	4.0969	3.1168	2.1922		1.7894	1.7922	1.1023	2.6577	3.0297
H8	5.5517	3.5153	4.7528	4.5896	2.5392	2.1953	1.7894		1.7950	1.1011	3.8674	2.9589
H9	4.5334	2.8513	3.9802	3.7174	2.5714	2.1722	1.7922	1.7950		1.1064	3.1959	3.8257
C10	4.5831	2.5697	4.0234	3.6950	2.2084	1.5436	1.1023	1.1011	1.1064		2.8566	2.8251
H11	2.4976	1.0950	3.1277	2.1464	3.1303	2.2274	2.6577	3.8674	3.1959	2.8566		3.1365
Cl12	4.6923	2.8162	4.0837	3.8185	2.4393	1.9565	3.0297	2.9589	3.8257	2.8251	3.1365

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.238	H1	C4	H3	116.983
C2	C4	H3	121.779	C2	C6	H5	111.830
C2	C6	C10	114.471	C2	C6	Cl12	107.878
C4	C2	C6	122.667	C4	C2	H11	120.867
H5	C6	C10	112.339	H5	C6	Cl12	102.320
C6	C2	H11	116.458	C6	C10	H7	110.796
C6	C10	H8	111.108	C6	C10	H9	108.993
H7	C10	H8	108.603	H7	C10	H9	108.472
H8	C10	H9	108.809	C10	C6	Cl12	107.047

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

using model chemistry: B3LYP/CEP-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	0.187
2	C	0.129
3	H	0.225
4	C	-0.595
5	H	0.243
6	C	-0.450
7	H	0.169
8	H	0.189
9	H	0.145
10	C	-0.385
11	H	0.287
12	Cl	-0.144

	x	y	z	Total
	1.623	2.602	-0.419	3.095
CHELPG
AIM
ESP

	x	y	z
x	10.581	1.101	-0.901
y	1.101	7.433	-0.249
z	-0.901	-0.249	5.836

<r²>	129.366
(<r²>)^1/2	11.374

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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