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	hartrees
Energy at 0K	-612.420495
Energy at 298.15K	-612.427748
HF Energy	-611.959683
Nuclear repulsion energy	202.820061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	3097	16.34
2	A	3184	3086	5.70
3	A	3145	3048	1.38
4	A	3114	3018	13.40
5	A	3113	3017	6.42
6	A	3070	2975	6.57
7	A	3016	2923	10.43
8	A	1690	1638	2.94
9	A	1542	1494	10.06
10	A	1540	1493	2.72
11	A	1515	1468	2.95
12	A	1402	1359	3.05
13	A	1361	1319	0.12
14	A	1347	1306	34.33
15	A	1282	1243	5.68
16	A	1198	1161	0.51
17	A	1148	1113	1.74
18	A	1033	1001	8.90
19	A	1028	996	11.61
20	A	987	957	3.34
21	A	957	927	40.67
22	A	916	888	15.71
23	A	808	783	2.07
24	A	665	645	13.59
25	A	595	577	26.24
26	A	457	443	2.13
27	A	359	348	0.88
28	A	247	240	2.13
29	A	122	118	2.61
30	A	77	74	0.15

Atom	x (Å)	y (Å)	z (Å)
H1	3.244	-1.353	-0.432
C2	1.428	-0.440	0.205
H3	3.236	0.499	-0.429
C4	2.695	-0.431	-0.241
H5	0.297	0.852	1.533
C6	0.613	0.821	0.480
H7	-1.197	1.846	-0.260
H8	-0.399	0.773	-1.476
C9	-0.632	0.926	-0.420
H10	0.908	-1.383	0.383
H11	1.239	1.709	0.286
Cl12	-1.880	-0.482	0.015

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1303	1.8517	1.0896	4.1718	3.5320	5.4762	4.3452	4.4960	2.4746	3.7300	5.2162
C2	2.1303		2.1334	1.3438	2.1703	1.5256	3.5117	2.7627	2.5488	1.0914	2.1589	3.3128
H3	1.8517	2.1334		1.0918	3.5507	2.7937	4.6362	3.7919	3.8909	3.1014	2.4420	5.2272
C4	1.0896	1.3438	1.0918		3.2472	2.5339	4.5097	3.5421	3.5974	2.1191	2.6420	4.5821
H5	4.1718	2.1703	3.5507	3.2472		1.1001	2.5375	3.0895	2.1644	2.5860	1.7827	2.9702
C6	3.5320	1.5256	2.7937	2.5339	1.1001		2.2087	2.2027	1.5402	2.2251	1.1037	2.8511
H7	5.4762	3.5117	4.6362	4.5097	2.5375	2.2087		1.8072	1.0921	3.9077	2.5003	2.4415
H8	4.3452	2.7627	3.7919	3.5421	3.0895	2.2027	1.8072		1.0918	3.1325	2.5806	2.4481
C9	4.4960	2.5488	3.8909	3.5974	2.1644	1.5402	1.0921	1.0918		2.8886	2.1474	1.9308
H10	2.4746	1.0914	3.1014	2.1191	2.5860	2.2251	3.9077	3.1325	2.8886		3.1112	2.9521
H11	3.7300	2.1589	2.4420	2.6420	1.7827	1.1037	2.5003	2.5806	2.1474	3.1112		3.8208
Cl12	5.2162	3.3128	5.2272	4.5821	2.9702	2.8511	2.4415	2.4481	1.9308	2.9521	3.8208

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.851	H1	C4	H3	116.180
C2	C4	H3	121.968	C2	C6	H5	110.442
C2	C6	C9	112.477	C2	C6	H11	109.343
C4	C2	C6	123.906	C4	C2	H10	120.614
H5	C6	C9	108.978	H5	C6	H11	107.980
C6	C2	H10	115.477	C6	C9	H7	112.984
C6	C9	H8	112.513	C6	C9	Cl12	109.945
H7	C9	H8	111.693	H7	C9	Cl12	104.288
H8	C9	Cl12	104.750	C9	C6	H11	107.480

All results from a given calculation for CH₂CHCH₂CH₂Cl (1-Butene, 4-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 CH2CHCH2CH2Cl (1-Butene, 4-chloro-)

using model chemistry: QCISD/3-21G

States and conformations

All results from a given calculation for CH₂CHCH₂CH₂Cl (1-Butene, 4-chloro-)