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	hartrees
Energy at 0K	-1077.502992
Energy at 298.15K	-1077.512094
HF Energy	-1077.502992
Nuclear repulsion energy	369.482791

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3199	3029	0.00
2	A_g	3184	3015	0.00
3	A_g	3132	2966	0.00
4	A_g	3102	2937	0.00
5	A_g	1528	1447	0.00
6	A_g	1523	1442	0.00
7	A_g	1448	1372	0.00
8	A_g	1412	1337	0.00
9	A_g	1308	1238	0.00
10	A_g	1204	1140	0.00
11	A_g	1163	1101	0.00
12	A_g	1056	1000	0.00
13	A_g	879	833	0.00
14	A_g	731	692	0.00
15	A_g	486	461	0.00
16	A_g	360	341	0.00
17	A_g	294	279	0.00
18	A_g	231	219	0.00
19	A_u	3200	3030	10.92
20	A_u	3184	3016	19.91
21	A_u	3146	2979	8.54
22	A_u	3101	2937	12.60
23	A_u	1530	1449	19.83
24	A_u	1518	1438	7.98
25	A_u	1448	1371	21.79
26	A_u	1337	1266	5.69
27	A_u	1250	1184	43.20
28	A_u	1120	1060	8.51
29	A_u	1047	991	33.70
30	A_u	993	940	11.93
31	A_u	694	657	82.25
32	A_u	369	349	3.38
33	A_u	339	321	2.25
34	A_u	257	243	4.05
35	A_u	205	194	2.18
36	A_u	68	64	3.35

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.988	1.163	-1.554
Cl2	0.988	-1.163	1.554
C3	-1.894	-0.435	0.405
C4	1.894	0.435	-0.405
C5	-0.662	0.399	0.032
C6	0.662	-0.399	-0.032
H7	-2.789	0.190	0.406
H8	2.789	-0.190	-0.406
H9	1.769	0.877	-1.394
H10	-1.769	-0.877	1.394
H11	-2.032	-1.237	-0.327
H12	2.032	1.237	0.327
H13	0.537	-1.212	-0.753
H14	-0.537	1.212	0.753

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3548	2.6854	3.1866	1.7893	2.7347	2.8340	4.1729	2.7764	3.6683	2.8903	3.5586	2.9333	2.3505
Cl2	4.3548		3.1866	2.6854	2.7347	1.7893	4.1729	2.8340	3.6683	2.7764	3.5586	2.8903	2.3505	2.9333
C3	2.6854	3.1866		3.9709	1.5342	2.5939	1.0919	4.7597	4.2870	1.0900	1.0942	4.2687	2.8024	2.1629
C4	3.1866	2.6854	3.9709		2.5939	1.5342	4.7597	1.0919	1.0900	4.2870	4.2687	1.0942	2.1629	2.8024
C5	1.7893	2.7347	1.5342	2.5939		1.5478	2.1698	3.5288	2.8587	2.1699	2.1639	2.8374	2.1561	1.0939
C6	2.7347	1.7893	2.5939	1.5342	1.5478		3.5288	2.1698	2.1699	2.8587	2.8374	2.1639	1.0939	2.1561
H7	2.8340	4.1729	1.0919	4.7597	2.1698	3.5288		5.6503	4.9489	1.7760	1.7737	4.9347	3.7909	2.4978
H8	4.1729	2.8340	4.7597	1.0919	3.5288	2.1698	5.6503		1.7760	4.9489	4.9347	1.7737	2.4978	3.7909
H9	2.7764	3.6683	4.2870	1.0900	2.8587	2.1699	4.9489	1.7760		4.8338	4.4786	1.7777	2.5085	3.1682
H10	3.6683	2.7764	1.0900	4.2870	2.1699	2.8587	1.7760	4.9489	4.8338		1.7777	4.4786	3.1682	2.5085
H11	2.8903	3.5586	1.0942	4.2687	2.1639	2.8374	1.7737	4.9347	4.4786	1.7777		4.8031	2.6043	3.0659
H12	3.5586	2.8903	4.2687	1.0942	2.8374	2.1639	4.9347	1.7737	1.7777	4.4786	4.8031		3.0659	2.6043
H13	2.9333	2.3505	2.8024	2.1629	2.1561	1.0939	3.7909	2.4978	2.5085	3.1682	2.6043	3.0659		3.0487
H14	2.3505	2.9333	2.1629	2.8024	1.0939	2.1561	2.4978	3.7909	3.1682	2.5085	3.0659	2.6043	3.0487

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	107.558	Cl1	C5	C6	109.854
Cl1	C5	H14	106.728	Cl2	C6	C4	107.558
Cl2	C6	C5	109.854	Cl2	C6	H13	106.728
C3	C5	C6	114.622	C3	C5	H14	109.629
C4	C6	C5	114.622	C4	C6	H13	109.629
C5	C3	H7	110.300	C5	C3	H10	110.417
C5	C3	H11	109.692	C5	C6	H13	108.172
C6	C4	H8	110.300	C6	C4	H9	110.417
C6	C4	H12	109.692	C6	C5	H14	108.172
H7	C3	H10	108.971	H7	C3	H11	108.464
H8	C4	H9	108.971	H8	C4	H12	108.464
H9	C4	H12	108.955	H10	C3	H11	108.955

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

using model chemistry: M06-2X/6-31G*

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	-0.073
2	Cl	-0.073
3	C	-0.475
4	C	-0.475
5	C	-0.238
6	C	-0.238
7	H	0.190
8	H	0.190
9	H	0.200
10	H	0.200
11	H	0.179
12	H	0.179
13	H	0.217
14	H	0.217

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	8.980	-0.442	0.677
y	-0.442	8.460	-2.072
z	0.677	-2.072	10.262

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/6-31G*

States and conformations

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