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	hartrees
Energy at 0K	-616.723961
Energy at 298.15K	-616.731230
Nuclear repulsion energy	212.170644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3284	3153	1.70
2	A'	3190	3063	0.34
3	A'	3139	3014	21.07
4	A'	3057	2935	22.94
5	A'	3047	2926	13.62
6	A'	1713	1645	53.55
7	A'	1510	1450	5.86
8	A'	1473	1414	9.96
9	A'	1426	1369	3.94
10	A'	1408	1352	3.04
11	A'	1373	1318	9.89
12	A'	1149	1103	65.63
13	A'	1078	1035	3.20
14	A'	1027	986	4.21
15	A'	874	839	10.99
16	A'	684	657	33.33
17	A'	428	411	1.78
18	A'	362	347	2.88
19	A'	252	242	0.29
20	A"	3138	3013	25.39
21	A"	3081	2958	4.30
22	A"	1499	1439	9.92
23	A"	1289	1238	0.69
24	A"	1108	1063	1.60
25	A"	899	863	55.18
26	A"	804	772	0.60
27	A"	699	671	0.07
28	A"	445	427	9.22
29	A"	261	250	0.08
30	A"	101	97	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	2.121	-1.109	0.000
H2	2.466	-2.147	0.000
H3	2.536	-0.620	0.887
H4	2.536	-0.620	-0.887
C5	0.596	-1.069	0.000
H6	0.204	-1.606	-0.874
H7	0.204	-1.606	0.874
C8	0.641	1.478	0.000
H9	1.725	1.502	0.000
C10	0.000	0.310	0.000
Cl11	-1.761	0.295	0.000
H12	0.111	2.423	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.0941	1.0947	1.0947	1.5253	2.1641	2.1641	2.9800	2.6407	2.5515	4.1274	4.0638
H2	1.0941		1.7672	1.7672	2.1588	2.4844	2.4844	4.0584	3.7235	3.4811	4.8814	5.1413
H3	1.0947	1.7672		1.7739	2.1801	3.0839	2.5319	2.9631	2.4388	2.8433	4.4819	3.9912
H4	1.0947	1.7672	1.7739		2.1801	2.5319	3.0839	2.9631	2.4388	2.8433	4.4819	3.9912
C5	1.5253	2.1588	2.1801	2.1801		1.0979	1.0979	2.5468	2.8078	1.5019	2.7227	3.5253
H6	2.1641	2.4844	3.0839	2.5319	1.0979		1.7474	3.2347	3.5688	2.1155	2.8700	4.1237
H7	2.1641	2.4844	2.5319	3.0839	1.0979	1.7474		3.2347	3.5688	2.1155	2.8700	4.1237
C8	2.9800	4.0584	2.9631	2.9631	2.5468	3.2347	3.2347		1.0848	1.3321	2.6770	1.0837
H9	2.6407	3.7235	2.4388	2.4388	2.8078	3.5688	3.5688	1.0848		2.0971	3.6890	1.8587
C10	2.5515	3.4811	2.8433	2.8433	1.5019	2.1155	2.1155	1.3321	2.0971		1.7607	2.1161
Cl11	4.1274	4.8814	4.4819	4.4819	2.7227	2.8700	2.8700	2.6770	3.6890	1.7607		2.8340
H12	4.0638	5.1413	3.9912	3.9912	3.5253	4.1237	4.1237	1.0837	1.8587	2.1161	2.8340

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.107	C1	C5	H7	110.107
C1	C5	C10	114.891	H2	C1	H3	107.688
H2	C1	H4	107.688	H2	C1	C5	109.917
H3	C1	H4	108.233	H3	C1	C5	111.577
H4	C1	C5	111.577	C5	C10	C8	127.865
C5	C10	Cl11	112.892	H6	C5	H7	105.456
H6	C5	C10	107.913	H7	C5	C10	107.913
C8	C10	Cl11	119.244	H9	C8	C10	120.038
H9	C8	H12	117.991	C10	C8	H12	121.971

All results from a given calculation for CH₂CClCH₂CH₃ (1-Butene, 2-chloro-)

using model chemistry: B3PW91/6-31+G**

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	C	-0.679
2	H	0.173
3	H	0.174
4	H	0.174
5	C	-0.235
6	H	0.188
7	H	0.188
8	C	-0.534
9	H	0.160
10	C	0.084
11	Cl	0.137
12	H	0.171

	x	y	z	Total
	1.871	-0.530	0.000	1.944
CHELPG
AIM
ESP

<r²>	181.381
(<r²>)^1/2	13.468

All results from a given calculation for CH2CClCH2CH3 (1-Butene, 2-chloro-)

using model chemistry: B3PW91/6-31+G**

States and conformations

All results from a given calculation for CH₂CClCH₂CH₃ (1-Butene, 2-chloro-)