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	hartrees
Energy at 0K	-170.560396
Energy at 298.15K	-170.567492
HF Energy	-170.179378
Nuclear repulsion energy	148.372143

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3258	3138	25.67
2	A	3167	3050	12.40
3	A	3150	3034	30.64
4	A	3141	3025	14.52
5	A	3133	3017	27.77
6	A	3122	3007	1.46
7	A	3026	2914	21.69
8	A	1654	1593	1.81
9	A	1537	1480	5.80
10	A	1524	1468	7.85
11	A	1491	1436	10.57
12	A	1458	1404	8.61
13	A	1361	1311	1.76
14	A	1327	1278	0.87
15	A	1294	1246	23.14
16	A	1217	1172	13.14
17	A	1124	1083	3.35
18	A	1069	1029	31.93
19	A	1005	968	34.34
20	A	999	962	5.24
21	A	894	861	50.28
22	A	875	843	9.02
23	A	714	688	29.57
24	A	616	593	10.33
25	A	444	428	5.12
26	A	318	306	1.22
27	A	302	291	1.80
28	A	276	266	3.56
29	A	248	239	0.31
30	A	98	94	0.12

Atom	x (Å)	y (Å)	z (Å)
H1	3.254	-0.836	0.427
C2	1.232	-0.104	0.442
H3	2.473	-0.587	-1.250
C4	2.384	-0.532	-0.160
H5	0.181	0.263	-1.417
C6	0.014	0.365	-0.333
H7	-0.689	1.857	1.116
H8	-1.353	2.075	-0.535
H9	0.358	2.508	-0.190
C10	-0.454	1.793	0.040
H11	1.157	-0.066	1.536
Cl12	-1.437	-0.844	0.022

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1507	1.8666	1.0930	3.7487	3.5383	4.8248	5.5340	4.4669	4.5630	2.4946	4.7093
C2	2.1507		2.1528	1.3678	2.1669	1.5180	2.8268	3.5190	2.8256	2.5703	1.0977	2.8022
H3	1.8666	2.1528		1.0952	2.4500	2.7914	4.6443	4.7151	3.8956	3.9875	3.1250	4.1202
C4	1.0930	1.3678	1.0952		2.6579	2.5396	4.0960	4.5714	3.6531	3.6746	2.1444	3.8383
H5	3.7487	2.1669	2.4500	2.6579		1.1014	3.1169	2.5325	2.5641	2.2065	3.1279	2.4330
C6	3.5383	1.5180	2.7914	2.5396	1.1014		2.1960	2.1986	2.1753	1.5493	2.2333	1.9221
H7	4.8248	2.8268	4.6443	4.0960	3.1169	2.1960		1.7930	1.7962	1.1036	2.6985	3.0084
H8	5.5340	3.5190	4.7151	4.5714	2.5325	2.1986	1.7930		1.7976	1.1029	3.8952	2.9731
H9	4.4669	2.8256	3.8956	3.6531	2.5641	2.1753	1.7962	1.7976		1.1058	3.2005	3.8082
C10	4.5630	2.5703	3.9875	3.6746	2.2065	1.5493	1.1036	1.1029	1.1058		2.8800	2.8148
H11	2.4946	1.0977	3.1250	2.1444	3.1279	2.2333	2.6985	3.8952	3.2005	2.8800		3.1032
Cl12	4.7093	2.8022	4.1202	3.8383	2.4330	1.9221	3.0084	2.9731	3.8082	2.8148	3.1032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.445	H1	C4	H3	117.085
C2	C4	H3	121.470	C2	C6	H5	110.624
C2	C6	C10	113.843	C2	C6	Cl12	108.517
C4	C2	C6	123.201	C4	C2	H11	120.461
H5	C6	C10	111.578	H5	C6	Cl12	103.829
C6	C2	H11	116.328	C6	C10	H7	110.616
C6	C10	H8	110.867	C6	C10	H9	108.878
H7	C10	H8	108.702	H7	C10	H9	108.779
H8	C10	H9	108.956	C10	C6	Cl12	107.876

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

using model chemistry: MP2/LANL2DZ

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

using model chemistry: MP2/LANL2DZ

States and conformations

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