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	hartrees
Energy at 0K	-613.433345
Energy at 298.15K	-613.440679
HF Energy	-613.433345
Nuclear repulsion energy	205.716558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3257	3137	11.21
2	A	3228	3110	3.23
3	A	3196	3078	1.24
4	A	3169	3052	5.83
5	A	3151	3035	10.75
6	A	3110	2996	3.23
7	A	3062	2950	8.48
8	A	1736	1673	5.42
9	A	1522	1466	6.15
10	A	1517	1462	18.87
11	A	1503	1448	4.53
12	A	1391	1340	2.24
13	A	1360	1310	0.94
14	A	1343	1294	27.97
15	A	1287	1240	4.61
16	A	1205	1161	0.73
17	A	1158	1116	3.56
18	A	1060	1021	13.84
19	A	1048	1010	6.05
20	A	1004	968	7.12
21	A	985	949	59.78
22	A	922	888	21.14
23	A	826	796	6.06
24	A	682	657	17.30
25	A	624	601	34.27
26	A	467	450	3.15
27	A	364	351	0.92
28	A	253	243	2.58
29	A	125	120	2.94
30	A	80	77	0.09

Atom	x (Å)	y (Å)	z (Å)
H1	-3.216	-1.293	0.350
C2	-1.411	-0.249	0.292
H3	-3.147	0.114	-0.805
C4	-2.672	-0.490	-0.080
H5	-0.502	0.739	-1.359
C6	-0.598	0.858	-0.277
H7	1.355	1.794	-0.048
H8	0.755	0.977	1.408
C9	0.812	0.924	0.322
H10	-0.967	-0.877	1.019
H11	-1.082	1.823	-0.078
Cl12	1.765	-0.561	-0.119

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.0861	1.8215	1.0607	3.7961	3.4456	5.5301	4.6948	4.5978	2.3829	3.8008	5.0564
C2	2.0861		2.0858	1.3372	2.1277	1.4865	3.4554	2.7274	2.5135	1.0586	2.1303	3.2178
H3	1.8215	2.0858		1.0563	2.7732	2.7073	4.8648	4.5682	4.1953	3.0106	2.7776	5.0059
C4	1.0607	1.3372	1.0563		2.8023	2.4815	4.6301	4.0141	3.7817	2.0656	2.8071	4.4383
H5	3.7961	2.1277	2.7732	2.8023		1.0929	2.5071	3.0490	2.1422	2.9128	1.7758	2.8936
C6	3.4456	1.4865	2.7073	2.4815	1.0929		2.1781	2.1644	1.5334	2.1974	1.0976	2.7616
H7	5.5301	3.4554	4.8648	4.6301	2.5071	2.1781		1.7738	1.0902	3.6971	2.4372	2.3924
H8	4.6948	2.7274	4.5682	4.0141	3.0490	2.1644	1.7738		1.0889	2.5606	2.5093	2.3916
C9	4.5978	2.5135	4.1953	3.7817	2.1422	1.5334	1.0902	1.0889		2.6262	2.1339	1.8196
H10	2.3829	1.0586	3.0106	2.0656	2.9128	2.1974	3.6971	2.5606	2.6262		2.9172	2.9765
H11	3.8008	2.1303	2.7776	2.8071	1.7758	1.0976	2.4372	2.5093	2.1339	2.9172		3.7141
Cl12	5.0564	3.2178	5.0059	4.4383	2.8936	2.7616	2.3924	2.3916	1.8196	2.9765	3.7141

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	120.471	H1	C4	H3	118.727
C2	C4	H3	120.803	C2	C6	H5	110.214
C2	C6	C9	112.659	C2	C6	H11	110.137
C4	C2	C6	122.911	C4	C2	H10	118.662
H5	C6	C9	108.130	H5	C6	H11	108.320
C6	C2	H10	118.426	C6	C9	H7	111.111
C6	C9	H8	110.099	C6	C9	Cl12	110.605
H7	C9	H8	108.987	H7	C9	Cl12	107.971
H8	C9	Cl12	107.979	C9	C6	H11	107.237

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

using model chemistry: HSEh1PBE/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	0.217
2	C	-0.181
3	H	0.204
4	C	-0.421
5	H	0.260
6	C	-0.500
7	H	0.279
8	H	0.284
9	C	-0.567
10	H	0.243
11	H	0.243
12	Cl	-0.062

	x	y	z	Total
	-1.736	1.863	0.392	2.576
CHELPG
AIM
ESP

	x	y	z
x	9.527	-0.659	-1.166
y	-0.659	6.932	0.152
z	-1.166	0.152	4.433

<r²>	199.110
(<r²>)^1/2	14.111

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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