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	hartrees
Energy at 0K	-616.920420
Energy at 298.15K	-616.927592
HF Energy	-616.920420
Nuclear repulsion energy	212.220673

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3218	3113	9.14
2	A	3145	3042	4.00
3	A	3133	3031	9.11
4	A	3118	3017	13.16
5	A	3101	3001	14.54
6	A	3090	2989	1.00
7	A	3033	2934	13.59
8	A	1701	1646	3.13
9	A	1495	1446	2.05
10	A	1487	1439	8.89
11	A	1462	1414	8.56
12	A	1412	1366	6.32
13	A	1338	1295	1.93
14	A	1322	1279	1.48
15	A	1252	1212	20.75
16	A	1194	1155	13.23
17	A	1104	1068	2.64
18	A	1042	1008	33.38
19	A	1028	994	5.83
20	A	983	951	8.94
21	A	966	934	38.83
22	A	868	840	8.93
23	A	717	694	35.14
24	A	617	597	20.09
25	A	452	437	8.56
26	A	320	310	1.31
27	A	304	294	1.94
28	A	280	271	5.24
29	A	247	239	0.19
30	A	104	101	0.14

Atom	x (Å)	y (Å)	z (Å)
H1	3.192	-0.798	0.424
C2	1.198	-0.126	0.426
H3	2.438	-0.519	-1.234
C4	2.330	-0.498	-0.156
H5	0.158	0.252	-1.392
C6	-0.011	0.336	-0.322
H7	-0.642	1.828	1.114
H8	-1.335	2.038	-0.499
H9	0.365	2.446	-0.205
C10	-0.438	1.750	0.046
H11	1.108	-0.124	1.507
Cl12	-1.397	-0.817	0.019

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1045	1.8426	1.0817	3.6892	3.4789	4.6980	5.4214	4.3488	4.4513	2.4436	4.6070
C2	2.1045		2.1092	1.3264	2.1284	1.4945	2.7705	3.4576	2.7760	2.5180	1.0849	2.7159
H3	1.8426	2.1092		1.0833	2.4129	2.7502	4.5285	4.6170	3.7614	3.8808	3.0724	4.0461
C4	1.0817	1.3264	1.0833		2.6096	2.4908	3.9820	4.4703	3.5400	3.5718	2.0977	3.7448
H5	3.6892	2.1284	2.4129	2.6096		1.0870	3.0661	2.4930	2.5031	2.1605	3.0740	2.3562
C6	3.4789	1.4945	2.7502	2.4908	1.0870		2.1642	2.1638	2.1464	1.5225	2.1926	1.8346
H7	4.6980	2.7705	4.5285	3.9820	3.0661	2.1642		1.7680	1.7701	1.0896	2.6507	2.9603
H8	5.4214	3.4576	4.6170	4.4703	2.4930	2.1638	1.7680		1.7726	1.0887	3.8298	2.9026
H9	4.3488	2.7760	3.7614	3.5400	2.5031	2.1464	1.7701	1.7726		1.0913	3.1758	3.7149
C10	4.4513	2.5180	3.8808	3.5718	2.1605	1.5225	1.0896	1.0887	1.0913		2.8348	2.7408
H11	2.4436	1.0849	3.0724	2.0977	3.0740	2.1926	2.6507	3.8298	3.1758	2.8348		2.9947
Cl12	4.6070	2.7159	4.0461	3.7448	2.3562	1.8346	2.9603	2.9026	3.7149	2.7408	2.9947

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.506	H1	C4	H3	116.663
C2	C4	H3	121.830	C2	C6	H5	110.072
C2	C6	C10	113.143	C2	C6	Cl12	108.900
C4	C2	C6	123.896	C4	C2	H11	120.576
H5	C6	C10	110.671	H5	C6	Cl12	104.582
C6	C2	H11	115.517	C6	C10	H7	110.812
C6	C10	H8	110.833	C6	C10	H9	109.295
H7	C10	H8	108.519	H7	C10	H9	108.519
H8	C10	H9	108.807	C10	C6	Cl12	109.099

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	0.369
2	C	-0.149
3	H	0.158
4	C	-0.934
5	H	0.187
6	C	0.539
7	H	0.210
8	H	0.213
9	H	0.228
10	C	-0.765
11	H	0.362
12	Cl	-0.418

	x	y	z	Total
	1.624	1.522	-0.319	2.249
CHELPG
AIM
ESP

	x	y	z
x	12.404	-0.192	-0.503
y	-0.192	9.561	0.089
z	-0.503	0.089	8.427

<r²>	175.252
(<r²>)^1/2	13.238

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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