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	hartrees
Energy at 0K	-616.485654
Energy at 298.15K	-616.492683
Nuclear repulsion energy	211.850606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3133	10.06
2	A	3076	3055	4.88
3	A	3066	3045	11.79
4	A	3062	3041	10.07
5	A	3044	3023	14.55
6	A	3019	2998	2.02
7	A	2972	2951	12.95
8	A	1653	1642	2.73
9	A	1440	1430	1.89
10	A	1433	1423	9.48
11	A	1406	1397	8.68
12	A	1353	1344	7.87
13	A	1289	1280	2.17
14	A	1272	1263	1.66
15	A	1204	1196	14.55
16	A	1158	1150	12.81
17	A	1075	1067	2.97
18	A	1003	996	33.12
19	A	989	982	9.12
20	A	948	942	6.50
21	A	916	910	35.34
22	A	848	842	7.93
23	A	695	691	32.73
24	A	608	604	15.48
25	A	444	441	6.68
26	A	307	305	1.31
27	A	292	290	1.68
28	A	269	268	5.35
29	A	239	237	0.24
30	A	103	103	0.13

Atom	x (Å)	y (Å)	z (Å)
H1	3.206	-0.780	0.432
C2	1.199	-0.098	0.427
H3	2.434	-0.529	-1.242
C4	2.335	-0.488	-0.155
H5	0.156	0.258	-1.406
C6	-0.010	0.348	-0.325
H7	-0.681	1.822	1.118
H8	-1.389	2.014	-0.505
H9	0.312	2.473	-0.212
C10	-0.476	1.749	0.042
H11	1.114	-0.071	1.518
Cl12	-1.379	-0.839	0.022

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1199	1.8606	1.0900	3.7090	3.4915	4.7277	5.4590	4.4018	4.4839	2.4611	4.6033
C2	2.1199		2.1206	1.3351	2.1385	1.4922	2.7744	3.4678	2.7937	2.5225	1.0943	2.7124
H3	1.8606	2.1206		1.0922	2.4155	2.7539	4.5612	4.6505	3.8185	3.9125	3.0932	4.0285
C4	1.0900	1.3351	1.0922		2.6209	2.4959	4.0071	4.5004	3.5871	3.5981	2.1126	3.7347
H5	3.7090	2.1385	2.4155	2.6209		1.0971	3.0852	2.5065	2.5212	2.1722	3.0940	2.3660
C6	3.4915	1.4922	2.7539	2.4959	1.0971		2.1693	2.1698	2.1521	1.5209	2.1991	1.8445
H7	4.7277	2.7744	4.5612	4.0071	3.0852	2.1693		1.7816	1.7833	1.0981	2.6390	2.9607
H8	5.4590	3.4678	4.6505	4.5004	2.5065	2.1698	1.7816		1.7862	1.0970	3.8346	2.9006
H9	4.4018	2.7937	3.8185	3.5871	2.5212	2.1521	1.7833	1.7862		1.1002	3.1791	3.7256
C10	4.4839	2.5225	3.9125	3.5981	2.1722	1.5209	1.0981	1.0970	1.1002		2.8313	2.7401
H11	2.4611	1.0943	3.0932	2.1126	3.0940	2.1991	2.6390	3.8346	3.1791	2.8313		3.0068
Cl12	4.6033	2.7124	4.0285	3.7347	2.3660	1.8445	2.9607	2.9006	3.7256	2.7401	3.0068

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.554	H1	C4	H3	116.993
C2	C4	H3	121.453	C2	C6	H5	110.431
C2	C6	C10	113.683	C2	C6	Cl12	108.298
C4	C2	C6	123.865	C4	C2	H11	120.508
H5	C6	C10	111.110	H5	C6	Cl12	104.189
C6	C2	H11	115.617	C6	C10	H7	110.812
C6	C10	H8	110.917	C6	C10	H9	109.338
H7	C10	H8	108.510	H7	C10	H9	108.436
H8	C10	H9	108.766	C10	C6	Cl12	108.638

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

using model chemistry: PBEPBE/cc-pVTZ

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	0.114
2	C	-0.059
3	H	0.103
4	C	-0.238
5	H	0.106
6	C	-0.019
7	H	0.104
8	H	0.109
9	H	0.099
10	C	-0.255
11	H	0.108
12	Cl	-0.173

	x	y	z	Total
	1.498	1.447	-0.285	2.102
CHELPG
AIM
ESP

	x	y	z
x	11.845	-0.299	-0.516
y	-0.299	8.599	0.039
z	-0.516	0.039	7.714

<r²>	175.364
(<r²>)^1/2	13.243

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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