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	hartrees
Energy at 0K	-613.767038
Energy at 298.15K	-613.774369
Nuclear repulsion energy	206.753318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3240	3108	13.48
2	A	3180	3051	5.35
3	A	3176	3047	2.37
4	A	3153	3025	7.27
5	A	3116	2989	17.21
6	A	3096	2971	2.55
7	A	3053	2929	10.85
8	A	1723	1653	5.44
9	A	1526	1464	8.41
10	A	1519	1457	15.17
11	A	1501	1440	4.24
12	A	1386	1330	4.18
13	A	1359	1304	5.60
14	A	1354	1299	17.91
15	A	1296	1243	1.29
16	A	1222	1173	0.40
17	A	1155	1108	2.70
18	A	1056	1013	14.42
19	A	1038	996	2.69
20	A	1008	967	5.40
21	A	978	938	61.39
22	A	921	884	20.82
23	A	825	791	5.43
24	A	678	651	16.01
25	A	648	622	30.53
26	A	466	447	2.42
27	A	367	352	0.65
28	A	254	244	2.14
29	A	124	119	2.37
30	A	78	75	0.09

Atom	x (Å)	y (Å)	z (Å)
H1	3.216	-1.325	-0.417
C2	1.411	-0.421	0.212
H3	3.185	0.524	-0.452
C4	2.662	-0.407	-0.242
H5	0.283	0.861	1.520
C6	0.588	0.814	0.466
H7	-1.220	1.801	-0.260
H8	-0.421	0.742	-1.465
C9	-0.671	0.869	-0.410
H10	0.910	-1.367	0.414
H11	1.184	1.712	0.247
Cl12	-1.828	-0.475	0.015

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1145	1.8495	1.0862	4.1395	3.5018	5.4292	4.3130	4.4635	2.4517	3.7133	5.1337
C2	2.1145		2.1175	1.3316	2.1514	1.5061	3.4762	2.7425	2.5269	1.0889	2.1453	3.2453
H3	1.8495	2.1175		1.0882	3.5254	2.7698	4.5907	3.7525	3.8720	3.0827	2.4294	5.1333
C4	1.0862	1.3316	1.0882		3.2213	2.5091	4.4665	3.5107	3.5732	2.1032	2.6290	4.4985
H5	4.1395	2.1514	3.5254	3.2213		1.0986	2.5126	3.0692	2.1528	2.5653	1.7773	2.9163
C6	3.5018	1.5061	2.7698	2.5091	1.0986		2.1842	2.1800	1.5348	2.2056	1.0993	2.7756
H7	5.4292	3.4762	4.5907	4.4665	2.5126	2.1842		1.7917	1.0921	3.8767	2.4591	2.3719
H8	4.3130	2.7425	3.7525	3.5107	3.0692	2.1800	1.7917		1.0916	3.1225	2.5394	2.3770
C9	4.4635	2.5269	3.8720	3.5732	2.1528	1.5348	1.0921	1.0916		2.8596	2.1411	1.8234
H10	2.4517	1.0889	3.0827	2.1032	2.5653	2.2056	3.8767	3.1225	2.8596		3.0953	2.9073
H11	3.7133	2.1453	2.4294	2.6290	1.7773	1.0993	2.4591	2.5394	2.1411	3.0953		3.7296
Cl12	5.1337	3.2453	5.1333	4.4985	2.9163	2.7756	2.3719	2.3770	1.8234	2.9073	3.7296

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.662	H1	C4	H3	116.554
C2	C4	H3	121.783	C2	C6	H5	110.392
C2	C6	C9	112.390	C2	C6	H11	109.863
C4	C2	C6	124.193	C4	C2	H10	120.331
H5	C6	C9	108.533	H5	C6	H11	107.923
C6	C2	H10	115.472	C6	C9	H7	111.389
C6	C9	H8	111.079	C6	C9	Cl12	111.197
H7	C9	H8	110.260	H7	C9	Cl12	106.154
H8	C9	Cl12	106.543	C9	C6	H11	107.599

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

using model chemistry: B3PW91/3-21G*

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	0.213
2	C	-0.177
3	H	0.202
4	C	-0.418
5	H	0.252
6	C	-0.497
7	H	0.265
8	H	0.272
9	C	-0.512
10	H	0.236
11	H	0.236
12	Cl	-0.072

	x	y	z	Total
	1.405	1.575	-0.338	2.137
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>	198.292
(<r²>)^1/2	14.082

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

using model chemistry: B3PW91/3-21G*

States and conformations

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