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	hartrees
Energy at 0K	-616.484156
Energy at 298.15K	-616.491177
HF Energy	-616.484156
Nuclear repulsion energy	212.064198

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3121	9.19
2	A	3079	3041	4.42
3	A	3069	3032	11.63
4	A	3065	3028	9.66
5	A	3048	3011	13.70
6	A	3018	2981	2.66
7	A	2974	2938	13.08
8	A	1654	1634	3.48
9	A	1440	1423	1.94
10	A	1433	1415	9.78
11	A	1407	1390	8.32
12	A	1354	1337	7.86
13	A	1288	1273	2.14
14	A	1271	1256	1.66
15	A	1206	1191	14.95
16	A	1158	1144	12.07
17	A	1075	1062	2.92
18	A	1004	992	31.95
19	A	988	976	10.16
20	A	949	937	5.84
21	A	918	907	36.79
22	A	849	838	7.59
23	A	697	688	33.69
24	A	611	604	13.87
25	A	445	440	6.19
26	A	308	305	1.34
27	A	293	290	1.55
28	A	271	268	5.25
29	A	240	237	0.22
30	A	104	102	0.13

Atom	x (Å)	y (Å)	z (Å)
H1	3.208	-0.777	0.428
C2	1.197	-0.104	0.429
H3	2.433	-0.522	-1.244
C4	2.335	-0.486	-0.157
H5	0.158	0.253	-1.403
C6	-0.016	0.340	-0.323
H7	-0.681	1.821	1.117
H8	-1.378	2.022	-0.510
H9	0.325	2.466	-0.207
C10	-0.470	1.748	0.042
H11	1.114	-0.083	1.519
Cl12	-1.380	-0.834	0.021

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1209	1.8601	1.0902	3.7034	3.4934	4.7274	5.4537	4.3849	4.4782	2.4620	4.6066
C2	2.1209		2.1210	1.3358	2.1360	1.4942	2.7758	3.4684	2.7870	2.5217	1.0940	2.7092
H3	1.8601	2.1210		1.0919	2.4081	2.7539	4.5556	4.6397	3.8001	3.9026	3.0931	4.0288
C4	1.0902	1.3358	1.0919		2.6151	2.4971	4.0051	4.4944	3.5715	3.5917	2.1128	3.7354
H5	3.7034	2.1360	2.4081	2.6151		1.0974	3.0839	2.5067	2.5205	2.1717	3.0930	2.3611
C6	3.4934	1.4942	2.7539	2.4971	1.0974		2.1698	2.1722	2.1560	1.5238	2.2019	1.8323
H7	4.7274	2.7758	4.5556	4.0051	3.0839	2.1698		1.7811	1.7834	1.0979	2.6471	2.9559
H8	5.4537	3.4684	4.6397	4.4944	2.5067	2.1722	1.7811		1.7862	1.0970	3.8413	2.9042
H9	4.3849	2.7870	3.8001	3.5715	2.5205	2.1560	1.7834	1.7862		1.0999	3.1776	3.7211
C10	4.4782	2.5217	3.9026	3.5917	2.1717	1.5238	1.0979	1.0970	1.0999		2.8362	2.7375
H11	2.4620	1.0940	3.0931	2.1128	3.0930	2.2019	2.6471	3.8413	3.1776	2.8362		3.0047
Cl12	4.6066	2.7092	4.0288	3.7354	2.3611	1.8323	2.9559	2.9042	3.7211	2.7375	3.0047

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.585	H1	C4	H3	116.959
C2	C4	H3	121.456	C2	C6	H5	110.072
C2	C6	C10	113.345	C2	C6	Cl12	108.636
C4	C2	C6	123.770	C4	C2	H11	120.494
H5	C6	C10	110.837	H5	C6	Cl12	104.591
C6	C2	H11	115.725	C6	C10	H7	110.666
C6	C10	H8	110.908	C6	C10	H9	109.454
H7	C10	H8	108.487	H7	C10	H9	108.478
H8	C10	H9	108.789	C10	C6	Cl12	108.960

All results from a given calculation for CH₂CHCHClCH₃ (1-Butene, 3-chloro-)

using model chemistry: PBEPBE/Def2TZVPP

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	0.100
2	C	-0.121
3	H	0.080
4	C	-0.189
5	H	0.085
6	C	0.104
7	H	0.088
8	H	0.095
9	H	0.087
10	C	-0.242
11	H	0.095
12	Cl	-0.183

	x	y	z	Total
	1.422	1.413	-0.279	2.023
CHELPG
AIM
ESP

	x	y	z
x	12.009	-0.283	-0.514
y	-0.283	8.888	0.061
z	-0.514	0.061	7.903

<r²>	175.111
(<r²>)^1/2	13.233

All results from a given calculation for CH2CHCHClCH3 (1-Butene, 3-chloro-)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for CH₂CHCHClCH₃ (1-Butene, 3-chloro-)