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	hartrees
Energy at 0K	-612.425710
Energy at 298.15K	-612.432866
HF Energy	-611.964357
Nuclear repulsion energy	207.930134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3203	3104	12.97
2	A	3143	3046	5.53
3	A	3127	3031	12.90
4	A	3120	3024	5.97
5	A	3113	3017	4.61
6	A	3099	3004	6.38
7	A	3033	2940	10.40
8	A	1686	1634	0.97
9	A	1570	1522	4.55
10	A	1564	1516	6.15
11	A	1516	1470	5.33
12	A	1478	1433	8.57
13	A	1372	1330	0.98
14	A	1357	1315	0.61
15	A	1266	1227	25.70
16	A	1215	1178	22.78
17	A	1110	1076	3.60
18	A	1078	1045	15.88
19	A	1022	990	27.96
20	A	1009	978	1.22
21	A	964	934	38.77
22	A	870	843	10.54
23	A	711	689	35.13
24	A	617	598	14.39
25	A	440	427	6.79
26	A	326	316	1.07
27	A	298	289	1.53
28	A	282	273	3.49
29	A	260	252	0.45
30	A	90	88	0.23

Atom	x (Å)	y (Å)	z (Å)
H1	3.216	-0.882	0.443
C2	1.220	-0.143	0.428
H3	2.490	-0.566	-1.232
C4	2.365	-0.548	-0.148
H5	0.184	0.272	-1.429
C6	0.034	0.368	-0.349
H7	-0.612	1.822	1.133
H8	-1.303	2.086	-0.493
H9	0.414	2.488	-0.175
C10	-0.402	1.786	0.056
H11	1.103	-0.139	1.513
Cl12	-1.458	-0.815	0.019

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1288	1.8526	1.0891	3.7458	3.5093	4.7378	5.4873	4.4266	4.5125	2.4828	4.6944
C2	2.1288		2.1324	1.3438	2.1662	1.5067	2.7776	3.4902	2.8167	2.5475	1.0917	2.7919
H3	1.8526	2.1324		1.0912	2.4618	2.7720	4.5738	4.6869	3.8414	3.9441	3.1052	4.1494
C4	1.0891	1.3438	1.0912		2.6587	2.5120	4.0151	4.5288	3.6092	3.6257	2.1258	3.8358
H5	3.7458	2.1662	2.4618	2.6587		1.0944	3.0980	2.5249	2.5564	2.1999	3.1094	2.4441
C6	3.5093	1.5067	2.7720	2.5120	1.0944		2.1744	2.1818	2.1608	1.5380	2.2059	1.9397
H7	4.7378	2.7776	4.5738	4.0151	3.0980	2.1744		1.7864	1.7901	1.0978	2.6333	2.9857
H8	5.4873	3.4902	4.6869	4.5288	2.5249	2.1818	1.7864		1.7919	1.0970	3.8427	2.9499
H9	4.4266	2.8167	3.8414	3.6092	2.5564	2.1608	1.7901	1.7919		1.1005	3.1980	3.8017
C10	4.5125	2.5475	3.9441	3.6257	2.1999	1.5380	1.0978	1.0970	1.1005		2.8454	2.8079
H11	2.4828	1.0917	3.1052	2.1258	3.1094	2.2059	2.6333	3.8427	3.1980	2.8454		3.0414
Cl12	4.6944	2.7919	4.1494	3.8358	2.4441	1.9397	2.9857	2.9499	3.8017	2.8079	3.0414

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.734	H1	C4	H3	116.353
C2	C4	H3	121.912	C2	C6	H5	111.797
C2	C6	C10	113.584	C2	C6	Cl12	107.543
C4	C2	C6	123.484	C4	C2	H11	121.231
H5	C6	C10	112.275	H5	C6	Cl12	103.810
C6	C2	H11	115.267	C6	C10	H7	110.045
C6	C10	H8	110.674	C6	C10	H9	108.828
H7	C10	H8	108.967	H7	C10	H9	109.046
H8	C10	H9	109.255	C10	C6	Cl12	107.119

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

using model chemistry: QCISD/3-21G

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

using model chemistry: QCISD/3-21G

States and conformations

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