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	hartrees
Energy at 0K	-613.771555
Energy at 298.15K	-613.778882
Nuclear repulsion energy	211.732141

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3278	3145	1.43
2	A'	3190	3060	0.24
3	A'	3138	3011	17.07
4	A'	3063	2938	15.55
5	A'	3056	2932	6.74
6	A'	1719	1649	37.07
7	A'	1566	1503	6.37
8	A'	1525	1463	16.75
9	A'	1475	1415	3.61
10	A'	1451	1392	14.32
11	A'	1389	1332	3.90
12	A'	1177	1129	66.52
13	A'	1104	1059	2.63
14	A'	1026	984	1.64
15	A'	869	834	11.40
16	A'	671	644	30.83
17	A'	433	416	2.92
18	A'	365	350	3.46
19	A'	258	248	0.35
20	A"	3141	3013	21.57
21	A"	3087	2962	2.75
22	A"	1560	1496	10.65
23	A"	1336	1282	0.05
24	A"	1147	1100	1.13
25	A"	944	906	67.49
26	A"	832	798	2.26
27	A"	711	682	0.12
28	A"	444	426	9.88
29	A"	270	259	0.07
30	A"	100	96	0.52

Atom	x (Å)	y (Å)	z (Å)
C1	2.139	-1.076	0.000
H2	2.508	-2.107	0.000
H3	2.530	-0.572	0.891
H4	2.530	-0.572	-0.891
C5	0.603	-1.073	0.000
H6	0.227	-1.612	-0.881
H7	0.227	-1.612	0.881
C8	0.635	1.474	0.000
H9	1.719	1.508	0.000
C10	0.000	0.307	0.000
Cl11	-1.771	0.280	0.000
H12	0.101	2.416	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.0956	1.0958	1.0958	1.5367	2.1731	2.1731	2.9602	2.6174	2.5477	4.1389	4.0437
H2	1.0956		1.7754	1.7754	2.1681	2.4955	2.4955	4.0415	3.7002	3.4819	4.9004	5.1246
H3	1.0958	1.7754		1.7825	2.1820	3.0870	2.5274	2.9277	2.4036	2.8232	4.4746	3.9532
H4	1.0958	1.7754	1.7825		2.1820	2.5274	3.0870	2.9277	2.4036	2.8232	4.4746	3.9532
C5	1.5367	2.1681	2.1820	2.1820		1.0991	1.0991	2.5474	2.8122	1.5067	2.7325	3.5257
H6	2.1731	2.4955	3.0870	2.5274	1.0991		1.7624	3.2351	3.5688	2.1243	2.8893	4.1257
H7	2.1731	2.4955	2.5274	3.0870	1.0991	1.7624		3.2351	3.5688	2.1243	2.8893	4.1257
C8	2.9602	4.0415	2.9277	2.9277	2.5474	3.2351	3.2351		1.0846	1.3281	2.6861	1.0836
H9	2.6174	3.7002	2.4036	2.4036	2.8122	3.5688	3.5688	1.0846		2.0967	3.6999	1.8560
C10	2.5477	3.4819	2.8232	2.8232	1.5067	2.1243	2.1243	1.3281	2.0967		1.7712	2.1114
Cl11	4.1389	4.9004	4.4746	4.4746	2.7325	2.8893	2.8893	2.6861	3.6999	1.7712		2.8405
H12	4.0437	5.1246	3.9532	3.9532	3.5257	4.1257	4.1257	1.0836	1.8560	2.1114	2.8405

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.954	C1	C5	H7	109.954
C1	C5	C10	113.671	H2	C1	H3	108.222
H2	C1	H4	108.222	H2	C1	C5	109.770
H3	C1	H4	108.837	H3	C1	C5	110.855
H4	C1	C5	110.855	C5	C10	C8	127.844
C5	C10	Cl11	112.694	H6	C5	H7	106.594
H6	C5	C10	108.202	H7	C5	C10	108.202
C8	C10	Cl11	119.462	H9	C8	C10	120.366
H9	C8	H12	117.752	C10	C8	H12	121.882

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

using model chemistry: B3PW91/3-21G*

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	-0.628
2	H	0.224
3	H	0.222
4	H	0.222
5	C	-0.470
6	H	0.250
7	H	0.250
8	C	-0.413
9	H	0.228
10	C	-0.127
11	Cl	0.006
12	H	0.236

	x	y	z	Total
	1.962	-0.411	0.000	2.004
CHELPG
AIM
ESP

<r²>	181.531
(<r²>)^1/2	13.473

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

using model chemistry: B3PW91/3-21G*

States and conformations

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