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	hartrees
Energy at 0K	-1077.067406
Energy at 298.15K	-1077.076239
Nuclear repulsion energy	365.707412

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3088	3070	0.00
2	A_g	3078	3060	0.00
3	A_g	3012	2994	0.00
4	A_g	2989	2972	0.00
5	A_g	1415	1406	0.00
6	A_g	1409	1401	0.00
7	A_g	1346	1338	0.00
8	A_g	1329	1322	0.00
9	A_g	1207	1200	0.00
10	A_g	1135	1129	0.00
11	A_g	1109	1103	0.00
12	A_g	984	978	0.00
13	A_g	826	822	0.00
14	A_g	669	665	0.00
15	A_g	466	463	0.00
16	A_g	330	328	0.00
17	A_g	273	271	0.00
18	A_g	232	231	0.00
19	A_u	3089	3071	12.96
20	A_u	3078	3060	19.01
21	A_u	3026	3009	10.80
22	A_u	2989	2971	18.05
23	A_u	1413	1405	12.38
24	A_u	1407	1399	13.01
25	A_u	1339	1332	22.39
26	A_u	1263	1255	4.72
27	A_u	1152	1145	32.61
28	A_u	1064	1058	6.26
29	A_u	982	977	37.32
30	A_u	944	939	14.64
31	A_u	627	623	78.56
32	A_u	344	342	3.80
33	A_u	326	324	2.63
34	A_u	241	239	3.13
35	A_u	201	200	3.78
36	A_u	68	68	2.70

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.959	1.190	-1.581
Cl2	0.959	-1.190	1.581
C3	-1.884	-0.440	0.405
C4	1.884	0.440	-0.405
C5	-0.660	0.391	0.053
C6	0.660	-0.391	-0.053
H7	-2.791	0.193	0.407
H8	2.791	-0.193	-0.407
H9	1.759	0.886	-1.411
H10	-1.759	-0.886	1.411
H11	-2.029	-1.258	-0.329
H12	2.029	1.258	0.329
H13	0.528	-1.236	-0.758
H14	-0.528	1.236	0.758

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3984	2.7311	3.1671	1.8430	2.7311	2.8811	4.1661	2.7407	3.7286	2.9504	3.5469	2.9623	2.3796
Cl2	4.3984		3.1671	2.7311	2.7311	1.8430	4.1661	2.8811	3.7286	2.7407	3.5469	2.9504	2.3796	2.9623
C3	2.7311	3.1671		3.9539	1.5215	2.5854	1.1060	4.7517	4.2816	1.1072	1.1084	4.2663	2.7940	2.1852
C4	3.1671	2.7311	3.9539		2.5854	1.5215	4.7517	1.1060	1.1072	4.2816	4.2663	1.1084	2.1852	2.7940
C5	1.8430	2.7311	1.5215	2.5854		1.5379	2.1695	3.5300	2.8702	2.1646	2.1771	2.8382	2.1720	1.1089
C6	2.7311	1.8430	2.5854	1.5215	1.5379		3.5300	2.1695	2.1646	2.8702	2.8382	2.1771	1.1089	2.1720
H7	2.8811	4.1661	1.1060	4.7517	2.1695	3.5300		5.6541	4.9485	1.7994	1.7966	4.9366	3.7968	2.5167
H8	4.1661	2.8811	4.7517	1.1060	3.5300	2.1695	5.6541		1.7994	4.9485	4.9366	1.7966	2.5167	3.7968
H9	2.7407	3.7286	4.2816	1.1072	2.8702	2.1646	4.9485	1.7994		4.8458	4.4851	1.7994	2.5389	3.1717
H10	3.7286	2.7407	1.1072	4.2816	2.1646	2.8702	1.7994	4.9485	4.8458		1.7994	4.4851	3.1717	2.5389
H11	2.9504	3.5469	1.1084	4.2663	2.1771	2.8382	1.7966	4.9366	4.4851	1.7994		4.8193	2.5925	3.1075
H12	3.5469	2.9504	4.2663	1.1084	2.8382	2.1771	4.9366	1.7966	1.7994	4.4851	4.8193		3.1075	2.5925
H13	2.9623	2.3796	2.7940	2.1852	2.1720	1.1089	3.7968	2.5167	2.5389	3.1717	2.5925	3.1075		3.0870
H14	2.3796	2.9623	2.1852	2.7940	1.1089	2.1720	2.5167	3.7968	3.1717	2.5389	3.1075	2.5925	3.0870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	108.150	Cl1	C5	C6	107.415
Cl1	C5	H14	104.684	Cl2	C6	C4	108.150
Cl2	C6	C5	107.415	Cl2	C6	H13	104.684
C3	C5	C6	115.355	C3	C5	H14	111.388
C4	C6	C5	115.355	C4	C6	H13	111.388
C5	C3	H7	110.313	C5	C3	H10	109.855
C5	C3	H11	110.773	C5	C6	H13	109.223
C6	C4	H8	110.313	C6	C4	H9	109.855
C6	C4	H12	110.773	C6	C5	H14	109.223
H7	C3	H10	108.785	H7	C3	H11	108.451
H8	C4	H9	108.785	H8	C4	H12	108.451
H9	C4	H12	108.611	H10	C3	H11	108.611

All results from a given calculation for C₄H₈Cl₂ (Butane, 2,3-dichloro-, (r,s)-)

using model chemistry: PBEPBE/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	Cl	-0.109
2	Cl	-0.109
3	C	0.027
4	C	0.027
5	C	-0.140
6	C	-0.140
7	H	0.049
8	H	0.049
9	H	0.057
10	H	0.057
11	H	0.046
12	H	0.046
13	H	0.071
14	H	0.071

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	10.138	-0.357	0.548
y	-0.357	9.054	-2.264
z	0.548	-2.264	10.807

<r²>	295.228
(<r²>)^1/2	17.182

All results from a given calculation for C4H8Cl2 (Butane, 2,3-dichloro-, (r*,s*)-)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₈Cl₂ (Butane, 2,3-dichloro-, (r,s)-)