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	hartrees
Energy at 0K	-615.217508
Energy at 298.15K
HF Energy	-615.217508
Nuclear repulsion energy	195.827397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3205	3185	1.49	74.83	0.74	0.85
2	A'	3193	3173	3.44	76.34	0.61	0.76
3	A'	3098	3079	3.70	268.72	0.11	0.19
4	A'	3096	3077	0.72	42.22	0.15	0.26
5	A'	3087	3068	3.43	30.96	0.71	0.83
6	A'	1646	1636	4.31	327.34	0.22	0.37
7	A'	1592	1583	43.02	16.71	0.28	0.44
8	A'	1392	1383	1.56	52.24	0.38	0.55
9	A'	1347	1339	7.57	3.61	0.45	0.62
10	A'	1266	1259	0.10	38.19	0.26	0.41
11	A'	1196	1189	52.03	6.45	0.54	0.70
12	A'	993	987	4.84	3.77	0.57	0.72
13	A'	878	873	8.60	0.71	0.38	0.56
14	A'	621	617	24.89	18.97	0.05	0.10
15	A'	510	507	1.84	7.26	0.46	0.63
16	A'	379	377	1.35	3.41	0.75	0.85
17	A'	238	236	0.12	2.77	0.62	0.76
18	A"	967	961	14.95	0.54	0.75	0.86
19	A"	917	912	38.51	4.68	0.75	0.86
20	A"	863	857	40.30	5.03	0.75	0.86
21	A"	736	731	0.83	0.34	0.75	0.86
22	A"	642	638	0.05	0.14	0.75	0.86
23	A"	412	410	9.92	0.47	0.75	0.86
24	A"	160	159	0.38	0.35	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.336	1.897
C2	0.000	0.588
C3	1.374	0.091
C4	1.769	-1.200
Cl5	-1.290	-0.621
H6	0.459	2.654
H7	-1.377	2.233
H8	2.130	0.892
H9	2.835	-1.458
H10	1.044	-2.023

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3515	2.4865	3.7442	2.6926	1.0976	1.0948	2.6625	4.6161	4.1555
C2	1.3515		1.4607	2.5149	1.7678	2.1167	2.1461	2.1516	3.4961	2.8116
C3	2.4865	1.4607		1.3500	2.7574	2.7213	3.4869	1.1016	2.1296	2.1397
C4	3.7442	2.5149	1.3500		3.1136	4.0703	4.6569	2.1226	1.0968	1.0973
Cl5	2.6926	1.7678	2.7574	3.1136		3.7127	2.8556	3.7398	4.2093	2.7227
H6	1.0976	2.1167	2.7213	4.0703	3.7127		1.8840	2.4283	4.7492	4.7134
H7	1.0948	2.1461	3.4869	4.6569	2.8556	1.8840		3.7552	5.6011	4.8968
H8	2.6625	2.1516	1.1016	2.1226	3.7398	2.4283	3.7552		2.4536	3.1108
H9	4.6161	3.4961	2.1296	1.0968	4.2093	4.7492	5.6011	2.4536		1.8783
H10	4.1555	2.8116	2.1397	1.0973	2.7227	4.7134	4.8968	3.1108	1.8783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.256	C1	C2	Cl5	118.750
C2	C1	H6	119.237	C2	C1	H7	122.279
C2	C3	C4	126.909	C2	C3	H8	113.479
C3	C2	Cl5	116.995	C3	C4	H9	120.658
C3	C4	H10	121.585	C4	C3	H8	119.612
H6	C1	H7	118.485	H9	C4	H10	117.757

All results from a given calculation for CH₂CClCHCH₂ (1,3-Butadiene, 2-chloro-)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	0.594
2	C	0.694
3	C	1.696
4	C	0.197
5	Cl	-0.282
6	H	-0.530
7	H	-0.536
8	H	-0.774
9	H	-0.522
10	H	-0.537

	x	y	z	Total
	1.207	0.896	0.000	1.503
CHELPG
AIM
ESP

	x	y	z
x	11.414	-1.739	0.000
y	-1.739	13.687	0.000
z	0.000	0.000	6.698

<r²>	155.591
(<r²>)^1/2	12.474

All results from a given calculation for CH2CClCHCH2 (1,3-Butadiene, 2-chloro-)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CClCHCH₂ (1,3-Butadiene, 2-chloro-)