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	hartrees
Energy at 0K	-41.366208
Energy at 298.15K	-41.373418
HF Energy	-40.703269
Nuclear repulsion energy	91.503088

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3279	3125	12.82
2	A	3191	3041	7.46
3	A	3183	3033	16.90
4	A	3173	3023	11.47
5	A	3170	3020	15.61
6	A	3133	2985	6.59
7	A	3068	2924	15.80
8	A	1678	1599	1.18
9	A	1529	1457	4.32
10	A	1521	1449	6.91
11	A	1475	1405	9.97
12	A	1444	1376	8.28
13	A	1345	1282	2.51
14	A	1316	1254	6.01
15	A	1289	1228	25.54
16	A	1215	1158	8.68
17	A	1134	1081	2.70
18	A	1062	1012	31.02
19	A	999	952	26.84
20	A	987	941	3.39
21	A	893	851	14.01
22	A	888	846	43.34
23	A	735	700	37.71
24	A	652	621	5.52
25	A	465	443	3.38
26	A	325	310	1.43
27	A	308	293	1.07
28	A	290	276	3.16
29	A	266	253	0.46
30	A	97	92	0.16

Atom	x (Å)	y (Å)	z (Å)
H1	3.106	-0.109	0.425
C2	0.980	-0.026	0.446
H3	2.281	-0.071	-1.238
C4	2.188	-0.069	-0.154
H5	-0.107	0.036	-1.397
C6	-0.308	0.071	-0.322
H7	-1.358	1.319	1.107
H8	-2.055	1.349	-0.528
H9	-0.527	2.209	-0.195
C10	-1.120	1.318	0.039
H11	0.896	-0.040	1.534
Cl12	-1.314	-1.409	0.036

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1274	1.8572	1.0863	3.6968	3.4997	4.7359	5.4467	4.3536	4.4769	2.4734	4.6236
C2	2.1274		2.1284	1.3491	2.1414	1.5035	2.7772	3.4717	2.7711	2.5265	1.0909	2.7100
H3	1.8572	2.1284		1.0881	2.3954	2.7497	4.5465	4.6168	3.7640	3.8889	3.0987	4.0417
C4	1.0863	1.3491	1.0881		2.6122	2.5055	4.0108	4.4887	3.5437	3.5917	2.1256	3.7543
H5	3.6968	2.1414	2.3954	2.6122		1.0943	3.0795	2.5044	2.5186	2.1752	3.0992	2.3667
C6	3.4997	1.5035	2.7497	2.5055	1.0943		2.1686	2.1740	2.1530	1.5310	2.2155	1.8251
H7	4.7359	2.7772	4.5465	4.0108	3.0795	2.1686		1.7782	1.7828	1.0944	2.6661	2.9313
H8	5.4467	3.4717	4.6168	4.4887	2.5044	2.1740	1.7782		1.7846	1.0938	3.8586	2.9115
H9	4.3536	2.7711	3.7640	3.5437	2.5186	2.1530	1.7828	1.7846		1.0960	3.1734	3.7101
C10	4.4769	2.5265	3.8889	3.5917	2.1752	1.5310	1.0944	1.0938	1.0960		2.8534	2.7338
H11	2.4734	1.0909	3.0987	2.1256	3.0992	2.2155	2.6661	3.8586	3.1734	2.8534		3.0004
Cl12	4.6236	2.7100	4.0417	3.7543	2.3667	1.8251	2.9313	2.9115	3.7101	2.7338	3.0004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.361	H1	C4	H3	117.320
C2	C4	H3	121.317	C2	C6	H5	110.041
C2	C6	C10	112.731	C2	C6	Cl12	108.624
C4	C2	C6	122.790	C4	C2	H11	120.816
H5	C6	C10	110.803	H5	C6	Cl12	105.581
C6	C2	H11	116.381	C6	C10	H7	110.277
C6	C10	H8	110.739	C6	C10	H9	108.959
H7	C10	H8	108.707	H7	C10	H9	108.961
H8	C10	H9	109.167	C10	C6	Cl12	108.778

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

using model chemistry: MP2/CEP-121G*

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/CEP-121G*

States and conformations

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