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	hartrees
Energy at 0K	-616.743104
Energy at 298.15K	-616.750243
HF Energy	-616.743104
Nuclear repulsion energy	205.537253

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3125	21.15
2	A	3114	3061	5.36
3	A	3108	3054	11.50
4	A	3089	3036	15.01
5	A	3041	2989	32.80
6	A	3021	2969	7.58
7	A	2975	2924	22.64
8	A	1671	1642	9.67
9	A	1458	1433	2.26
10	A	1448	1423	13.81
11	A	1426	1402	2.25
12	A	1330	1307	3.03
13	A	1305	1282	36.40
14	A	1291	1268	11.90
15	A	1238	1217	0.12
16	A	1161	1141	0.01
17	A	1109	1090	3.82
18	A	1012	995	7.26
19	A	1000	983	17.61
20	A	978	961	5.54
21	A	909	893	47.25
22	A	881	866	18.63
23	A	804	790	4.68
24	A	650	639	14.20
25	A	625	614	36.60
26	A	447	440	2.30
27	A	350	344	0.69
28	A	243	239	2.03
29	A	117	115	2.25
30	A	65	64	0.09

Atom	x (Å)	y (Å)	z (Å)
H1	3.262	-1.314	-0.410
C2	1.436	-0.424	0.214
H3	3.206	0.543	-0.469
C4	2.696	-0.397	-0.246
H5	0.299	0.853	1.522
C6	0.592	0.800	0.461
H7	-1.218	1.802	-0.233
H8	-0.445	0.751	-1.461
C9	-0.675	0.865	-0.396
H10	0.958	-1.383	0.427
H11	1.176	1.708	0.239
Cl12	-1.855	-0.472	0.011

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1260	1.8590	1.0901	4.1490	3.5154	5.4603	4.3719	4.5003	2.4524	3.7291	5.2036
C2	2.1260		2.1292	1.3423	2.1524	1.5062	3.4920	2.7791	2.5472	1.0927	2.1471	3.2977
H3	1.8590	2.1292		1.0923	3.5368	2.7859	4.6053	3.7885	3.8948	3.0924	2.4447	5.1838
C4	1.0901	1.3423	1.0923		3.2308	2.5220	4.4898	3.5583	3.6031	2.1085	2.6414	4.5594
H5	4.1490	2.1524	3.5368	3.2308		1.1017	2.5060	3.0760	2.1515	2.5762	1.7734	2.9464
C6	3.5154	1.5062	2.7859	2.5220	1.1017		2.1825	2.1848	1.5318	2.2135	1.1023	2.7946
H7	5.4603	3.4920	4.6053	4.4898	2.5060	2.1825		1.7916	1.0953	3.9134	2.4422	2.3736
H8	4.3719	2.7791	3.7885	3.5583	3.0760	2.1848	1.7916		1.0952	3.1762	2.5363	2.3771
C9	4.5003	2.5472	3.8948	3.6031	2.1515	1.5318	1.0953	1.0952		2.8979	2.1313	1.8286
H10	2.4524	1.0927	3.0924	2.1085	2.5762	2.2135	3.9134	3.1762	2.8979		3.1042	2.9866
H11	3.7291	2.1471	2.4447	2.6414	1.7734	1.1023	2.4422	2.5363	2.1313	3.1042		3.7406
Cl12	5.2036	3.2977	5.1838	4.5594	2.9464	2.7946	2.3736	2.3771	1.8286	2.9866	3.7406

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.634	H1	C4	H3	116.692
C2	C4	H3	121.673	C2	C6	H5	110.306
C2	C6	C9	114.173	C2	C6	H11	109.484
C4	C2	C6	124.433	C4	C2	H10	119.528
H5	C6	C9	108.451	H5	C6	H11	106.999
C6	C2	H10	116.037	C6	C9	H7	110.955
C6	C9	H8	111.032	C6	C9	Cl12	112.790
H7	C9	H8	109.142	H7	C9	Cl12	106.094
H8	C9	Cl12	106.591	C9	C6	H11	107.142

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

using model chemistry: B97D3/6-31+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	0.146
2	C	0.175
3	H	0.136
4	C	-0.525
5	H	0.179
6	C	-0.283
7	H	0.198
8	H	0.205
9	C	-0.513
10	H	0.155
11	H	0.155
12	Cl	-0.027

	x	y	z	Total
	1.354	1.603	-0.269	2.116
CHELPG
AIM
ESP

	x	y	z
x	11.972	0.286	-0.795
y	0.286	8.515	-0.071
z	-0.795	-0.071	7.312

<r²>	202.276
(<r²>)^1/2	14.222

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

using model chemistry: B97D3/6-31+G**

States and conformations

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