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	hartrees
Energy at 0K	-616.452093
Energy at 298.15K	-616.459122
Nuclear repulsion energy	211.281067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3123	15.47
2	A	3080	3048	9.38
3	A	3068	3036	19.54
4	A	3066	3034	10.64
5	A	3050	3018	18.94
6	A	3027	2996	2.68
7	A	2976	2945	15.59
8	A	1662	1644	1.46
9	A	1461	1445	3.06
10	A	1453	1438	10.17
11	A	1416	1402	10.93
12	A	1371	1356	10.13
13	A	1298	1285	2.29
14	A	1281	1267	1.50
15	A	1230	1217	22.16
16	A	1168	1155	12.28
17	A	1085	1074	2.65
18	A	1012	1001	36.80
19	A	986	976	17.16
20	A	956	946	5.91
21	A	901	892	40.28
22	A	853	844	9.57
23	A	693	685	40.98
24	A	604	598	19.18
25	A	444	439	8.75
26	A	312	309	1.19
27	A	294	291	1.64
28	A	272	269	5.24
29	A	249	246	0.58
30	A	102	101	0.12

Atom	x (Å)	y (Å)	z (Å)
H1	3.214	-0.783	0.434
C2	1.203	-0.096	0.428
H3	2.441	-0.548	-1.244
C4	2.340	-0.494	-0.155
H5	0.156	0.257	-1.409
C6	-0.007	0.349	-0.326
H7	-0.686	1.829	1.116
H8	-1.382	2.024	-0.514
H9	0.319	2.476	-0.209
C10	-0.473	1.752	0.040
H11	1.121	-0.060	1.521
Cl12	-1.386	-0.839	0.023

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1247	1.8623	1.0926	3.7189	3.4981	4.7432	5.4689	4.4064	4.4915	2.4665	4.6189
C2	2.1247		2.1278	1.3379	2.1437	1.4940	2.7838	3.4741	2.7935	2.5248	1.0968	2.7243
H3	1.8623	2.1278		1.0947	2.4278	2.7638	4.5819	4.6654	3.8363	3.9273	3.1017	4.0414
C4	1.0926	1.3379	1.0947		2.6283	2.5002	4.0212	4.5089	3.5932	3.6049	2.1171	3.7465
H5	3.7189	2.1437	2.4278	2.6283		1.0993	3.0916	2.5087	2.5286	2.1747	3.1011	2.3727
C6	3.4981	1.4940	2.7638	2.5002	1.0993		2.1749	2.1755	2.1553	1.5223	2.2026	1.8531
H7	4.7432	2.7838	4.5819	4.0212	3.0916	2.1749		1.7833	1.7849	1.1001	2.6449	2.9666
H8	5.4689	3.4741	4.6654	4.5089	2.5087	2.1755	1.7833		1.7871	1.0991	3.8407	2.9128
H9	4.4064	2.7935	3.8363	3.5932	2.5286	2.1553	1.7849	1.7871		1.1022	3.1724	3.7351
C10	4.4915	2.5248	3.9273	3.6049	2.1747	1.5223	1.1001	1.0991	1.1022		2.8310	2.7465
H11	2.4665	1.0968	3.1017	2.1171	3.1011	2.2026	2.6449	3.8407	3.1724	2.8310		3.0231
Cl12	4.6189	2.7243	4.0414	3.7465	2.3727	1.8531	2.9666	2.9128	3.7351	2.7465	3.0231

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.571	H1	C4	H3	116.725
C2	C4	H3	121.703	C2	C6	H5	110.585
C2	C6	C10	113.653	C2	C6	Cl12	108.486
C4	C2	C6	123.891	C4	C2	H11	120.490
H5	C6	C10	111.075	H5	C6	Cl12	104.021
C6	C2	H11	115.605	C6	C10	H7	111.041
C6	C10	H8	111.147	C6	C10	H9	109.372
H7	C10	H8	108.364	H7	C10	H9	108.288
H8	C10	H9	108.548	C10	C6	Cl12	108.517

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

using model chemistry: PBEPBE/6-311G*

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	-0.093
3	H	0.210
4	C	-0.411
5	H	0.266
6	C	-0.416
7	H	0.233
8	H	0.241
9	H	0.231
10	C	-0.601
11	H	0.205
12	Cl	-0.082

	x	y	z	Total
	1.748	1.568	-0.294	2.367
CHELPG
AIM
ESP

	x	y	z
x	11.292	-0.138	-0.580
y	-0.138	7.781	0.011
z	-0.580	0.011	6.973

<r²>	176.408
(<r²>)^1/2	13.282

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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