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	hartrees
Energy at 0K	-616.719062
Energy at 298.15K	-616.726159
Nuclear repulsion energy	203.747051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	3132	19.19
2	A	3082	3066	4.52
3	A	3079	3063	9.47
4	A	3064	3048	12.85
5	A	3018	3002	25.70
6	A	2980	2965	9.64
7	A	2943	2927	20.18
8	A	1648	1639	9.45
9	A	1449	1441	2.27
10	A	1437	1429	13.14
11	A	1418	1411	2.00
12	A	1318	1311	5.38
13	A	1291	1285	29.82
14	A	1281	1274	20.08
15	A	1225	1218	0.25
16	A	1145	1139	0.02
17	A	1096	1091	3.73
18	A	1001	995	11.87
19	A	991	985	11.46
20	A	964	959	5.49
21	A	906	902	44.84
22	A	870	866	19.98
23	A	792	787	3.92
24	A	642	638	13.78
25	A	609	606	36.00
26	A	442	439	2.50
27	A	343	341	0.70
28	A	239	237	1.99
29	A	114	113	2.21
30	A	74	74	0.14

Atom	x (Å)	y (Å)	z (Å)
H1	3.308	-1.309	-0.404
C2	1.460	-0.430	0.195
H3	3.252	0.553	-0.432
C4	2.735	-0.393	-0.237
H5	0.316	0.833	1.524
C6	0.603	0.791	0.457
H7	-1.218	1.812	-0.213
H8	-0.466	0.765	-1.465
C9	-0.679	0.872	-0.393
H10	0.983	-1.399	0.381
H11	1.184	1.708	0.244
Cl12	-1.887	-0.471	0.013

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1326	1.8622	1.0931	4.1545	3.5315	5.5009	4.4355	4.5446	2.4567	3.7461	5.2786
C2	2.1326		2.1377	1.3466	2.1610	1.5148	3.5161	2.8099	2.5722	1.0961	2.1563	3.3517
H3	1.8622	2.1377		1.0953	3.5393	2.8047	4.6488	3.8647	3.9439	3.1016	2.4635	5.2581
C4	1.0931	1.3466	1.0953		3.2335	2.5358	4.5263	3.6193	3.6442	2.1130	2.6555	4.6289
H5	4.1545	2.1610	3.5393	3.2335		1.1056	2.5157	3.0907	2.1603	2.5943	1.7770	2.9719
C6	3.5315	1.5148	2.8047	2.5358	1.1056		2.1922	2.1998	1.5402	2.2239	1.1064	2.8258
H7	5.5009	3.5161	4.6488	4.5263	2.5157	2.1922		1.7966	1.0981	3.9374	2.4472	2.3890
H8	4.4355	2.8099	3.8647	3.6193	3.0907	2.1998	1.7966		1.0981	3.1925	2.5562	2.3936
C9	4.5446	2.5722	3.9439	3.6442	2.1603	1.5402	1.0981	1.0981		2.9184	2.1390	1.8510
H10	2.4567	1.0961	3.1016	2.1130	2.5943	2.2239	3.9374	3.1925	2.9184		3.1164	3.0378
H11	3.7461	2.1563	2.4635	2.6555	1.7770	1.1064	2.4472	2.5562	2.1390	3.1164		3.7719
Cl12	5.2786	3.3517	5.2581	4.6289	2.9719	2.8258	2.3890	2.3936	1.8510	3.0378	3.7719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.529	H1	C4	H3	116.623
C2	C4	H3	121.848	C2	C6	H5	110.138
C2	C6	C9	114.694	C2	C6	H11	109.719
C4	C2	C6	124.701	C4	C2	H10	119.415
H5	C6	C9	108.356	H5	C6	H11	106.906
C6	C2	H10	115.884	C6	C9	H7	111.277
C6	C9	H8	111.887	C6	C9	Cl12	112.555
H7	C9	H8	109.774	H7	C9	Cl12	105.340
H8	C9	Cl12	105.663	C9	C6	H11	106.698

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

using model chemistry: BLYP/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	0.131
2	C	0.218
3	H	0.121
4	C	-0.505
5	H	0.167
6	C	-0.275
7	H	0.187
8	H	0.194
9	C	-0.474
10	H	0.134
11	H	0.143
12	Cl	-0.042

	x	y	z	Total
	1.396	1.614	-0.263	2.151
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	207.015
(<r²>)^1/2	14.388

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

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

States and conformations

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