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	hartrees
Energy at 0K	-616.827928
Energy at 298.15K	-616.834896
HF Energy	-616.827928
Nuclear repulsion energy	204.711949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3104	3057	9.97
2	A'	3056	3009	19.89
3	A'	3046	3000	17.71
4	A'	3001	2955	22.27
5	A'	2965	2920	36.34
6	A'	1702	1676	0.69
7	A'	1463	1440	12.51
8	A'	1440	1418	1.72
9	A'	1385	1364	1.81
10	A'	1318	1298	1.57
11	A'	1298	1278	26.17
12	A'	1267	1247	13.11
13	A'	1099	1082	0.42
14	A'	1024	1008	12.46
15	A'	894	881	11.57
16	A'	678	668	19.61
17	A'	567	558	8.48
18	A'	328	323	1.47
19	A'	170	168	0.73
20	A"	3040	2993	4.64
21	A"	3011	2965	19.22
22	A"	1450	1427	6.12
23	A"	1169	1151	2.38
24	A"	1046	1030	0.63
25	A"	962	947	33.58
26	A"	923	909	0.91
27	A"	712	701	0.58
28	A"	233	229	4.35
29	A"	197	194	2.04
30	A"	107	106	1.02

Atom	x (Å)	y (Å)	z (Å)
C1	-1.313	0.303	0.000
C2	0.000	1.019	0.000
C3	1.223	0.490	0.000
C4	2.495	1.280	0.000
Cl5	-1.197	-1.507	0.000
H6	-1.903	0.561	0.885
H7	-1.903	0.561	-0.885
H8	-0.114	2.106	0.000
H9	1.319	-0.595	0.000
H10	2.305	2.358	0.000
H11	3.106	1.039	0.879
H12	3.106	1.039	-0.879

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4954	2.5424	3.9307	1.8137	1.0942	1.0942	2.1649	2.7807	4.1606	4.5646	4.5646
C2	1.4954		1.3327	2.5082	2.7954	2.1480	2.1480	1.0927	2.0846	2.6655	3.2276	3.2276
C3	2.5424	1.3327		1.4974	3.1369	3.2493	3.2493	2.0978	1.0886	2.1591	2.1492	2.1492
C4	3.9307	2.5082	1.4974		4.6253	4.5429	4.5429	2.7365	2.2129	1.0943	1.0974	1.0974
Cl5	1.8137	2.7954	3.1369	4.6253		2.3572	2.3572	3.7716	2.6760	5.2152	5.0757	5.0757
H6	1.0942	2.1480	3.2493	4.5429	2.3572		1.7691	2.5237	3.5354	4.6603	5.0312	5.3314
H7	1.0942	2.1480	3.2493	4.5429	2.3572	1.7691		2.5237	3.5354	4.6603	5.3314	5.0312
H8	2.1649	1.0927	2.0978	2.7365	3.7716	2.5237	2.5237		3.0576	2.4324	3.5042	3.5042
H9	2.7807	2.0846	1.0886	2.2129	2.6760	3.5354	3.5354	3.0576		3.1129	2.5755	2.5755
H10	4.1606	2.6655	2.1591	1.0943	5.2152	4.6603	4.6603	2.4324	3.1129		1.7758	1.7758
H11	4.5646	3.2276	2.1492	1.0974	5.0757	5.0312	5.3314	3.5042	2.5755	1.7758		1.7583
H12	4.5646	3.2276	2.1492	1.0974	5.0757	5.3314	5.0312	3.5042	2.5755	1.7758	1.7583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.955	C1	C2	H8	112.615
C2	C1	Cl5	114.953	C2	C1	H6	111.140
C2	C1	H7	111.140	C2	C3	C4	124.711
C2	C3	H9	118.496	C3	C2	H8	119.430
C3	C4	H10	111.890	C3	C4	H11	110.901
C3	C4	H12	110.901	C4	C3	H9	116.793
Cl5	C1	H6	105.639	Cl5	C1	H7	105.639
H6	C1	H7	107.887	H10	C4	H11	108.237
H10	C4	H12	108.237	H11	C4	H12	106.468

All results from a given calculation for CH₂ClCHCHCH₃ (2-Butene, 1-chloro-)

using model chemistry: B97D3/aug-cc-pVTZ

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	0.110
2	C	-0.374
3	C	-0.214
4	C	-0.445
5	Cl	-0.337
6	H	0.145
7	H	0.145
8	H	0.169
9	H	0.331
10	H	0.166
11	H	0.151
12	H	0.151

	x	y	z	Total
	0.366	1.959	0.000	1.993
CHELPG
AIM
ESP

	x	y	z
x	12.421	0.896	0.000
y	0.896	10.525	0.000
z	0.000	0.000	7.674

<r²>	211.340
(<r²>)^1/2	14.538

All results from a given calculation for CH2ClCHCHCH3 (2-Butene, 1-chloro-)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂ClCHCHCH₃ (2-Butene, 1-chloro-)