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	hartrees
Energy at 0K	-613.644198
Energy at 298.15K	-613.651320
Nuclear repulsion energy	202.349644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3131	18.23
2	A	3128	3111	7.12
3	A	3094	3077	1.91
4	A	3069	3052	9.31
5	A	3055	3038	14.75
6	A	2998	2982	7.53
7	A	2956	2940	11.13
8	A	1659	1650	4.77
9	A	1490	1482	2.69
10	A	1485	1477	12.18
11	A	1469	1461	2.47
12	A	1348	1341	3.97
13	A	1323	1316	0.23
14	A	1299	1292	31.83
15	A	1238	1231	8.81
16	A	1156	1149	0.31
17	A	1112	1106	3.29
18	A	1016	1010	16.57
19	A	994	989	2.24
20	A	955	950	3.30
21	A	928	923	45.44
22	A	881	876	22.67
23	A	788	784	3.95
24	A	650	647	14.12
25	A	567	563	34.57
26	A	447	445	3.51
27	A	348	346	1.11
28	A	239	237	2.66
29	A	114	113	2.84
30	A	78	77	0.19

Atom	x (Å)	y (Å)	z (Å)
H1	3.243	-1.371	-0.419
C2	1.430	-0.436	0.191
H3	3.258	0.488	-0.401
C4	2.703	-0.440	-0.231
H5	0.310	0.859	1.527
C6	0.621	0.824	0.468
H7	-1.209	1.854	-0.230
H8	-0.423	0.796	-1.480
C9	-0.635	0.939	-0.415
H10	0.891	-1.375	0.352
H11	1.243	1.719	0.269
Cl12	-1.884	-0.488	0.018

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1293	1.8584	1.0924	4.1668	3.5320	5.4999	4.3883	4.5132	2.4745	3.7437	5.2201
C2	2.1293		2.1321	1.3413	2.1715	1.5221	3.5187	2.7826	2.5533	1.0942	2.1636	3.3183
H3	1.8584	2.1321		1.0942	3.5423	2.7964	4.6743	3.8481	3.9188	3.1041	2.4543	5.2501
C4	1.0924	1.3413	1.0942		3.2412	2.5335	4.5345	3.5857	3.6158	2.1201	2.6532	4.5934
H5	4.1668	2.1715	3.5423	3.2412		1.1047	2.5270	3.0961	2.1616	2.5901	1.7870	2.9841
C6	3.5320	1.5221	2.7964	2.5335	1.1047		2.2132	2.2106	1.5400	2.2184	1.1072	2.8636
H7	5.4999	3.5187	4.6743	4.5345	2.5270	2.2132		1.8161	1.0957	3.8952	2.5061	2.4495
H8	4.3883	2.7826	3.8481	3.5857	3.0961	2.2106	1.8161		1.0951	3.1301	2.5854	2.4553
C9	4.5132	2.5533	3.9188	3.6158	2.1616	1.5400	1.0957	1.0951		2.8760	2.1452	1.9453
H10	2.4745	1.0942	3.1041	2.1201	2.5901	2.2184	3.8952	3.1301	2.8760		3.1142	2.9324
H11	3.7437	2.1636	2.4543	2.6532	1.7870	1.1072	2.5061	2.5854	2.1452	3.1142		3.8352
Cl12	5.2201	3.3183	5.2501	4.5934	2.9841	2.8636	2.4495	2.4553	1.9453	2.9324	3.8352

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.736	H1	C4	H3	116.406
C2	C4	H3	121.857	C2	C6	H5	110.502
C2	C6	C9	112.988	C2	C6	H11	109.738
C4	C2	C6	124.321	C4	C2	H10	120.692
H5	C6	C9	108.516	H5	C6	H11	107.781
C6	C2	H10	114.984	C6	C9	H7	113.142
C6	C9	H8	112.963	C6	C9	Cl12	109.955
H7	C9	H8	111.983	H7	C9	Cl12	103.784
H8	C9	Cl12	104.196	C9	C6	H11	107.129

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	H	0.175
2	C	-0.126
3	H	0.164
4	C	-0.346
5	H	0.217
6	C	-0.409
7	H	0.237
8	H	0.243
9	C	-0.459
10	H	0.194
11	H	0.200
12	Cl	-0.091

	x	y	z	Total
	1.776	1.835	-0.357	2.578
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>	206.062
(<r²>)^1/2	14.355

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

using model chemistry: BLYP/3-21G

States and conformations

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