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	hartrees
Energy at 0K	-1077.038350
Energy at 298.15K	-1077.047170
Nuclear repulsion energy	367.070043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3086	3055	0.00
2	A_g	3077	3045	0.00
3	A_g	3013	2982	0.00
4	A_g	2993	2962	0.00
5	A_g	1440	1425	0.00
6	A_g	1438	1423	0.00
7	A_g	1356	1342	0.00
8	A_g	1339	1325	0.00
9	A_g	1224	1212	0.00
10	A_g	1139	1127	0.00
11	A_g	1111	1099	0.00
12	A_g	992	982	0.00
13	A_g	826	817	0.00
14	A_g	678	671	0.00
15	A_g	463	458	0.00
16	A_g	332	328	0.00
17	A_g	273	270	0.00
18	A_g	227	225	0.00
19	A_u	3087	3056	14.16
20	A_u	3077	3046	18.79
21	A_u	3029	2998	8.21
22	A_u	2992	2961	15.20
23	A_u	1441	1426	13.13
24	A_u	1434	1419	10.05
25	A_u	1356	1342	21.66
26	A_u	1272	1259	4.18
27	A_u	1170	1158	36.68
28	A_u	1064	1053	6.92
29	A_u	987	977	34.45
30	A_u	948	938	14.86
31	A_u	639	633	76.38
32	A_u	343	340	3.19
33	A_u	322	319	2.65
34	A_u	238	236	3.12
35	A_u	198	196	3.35
36	A_u	66	66	2.91

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.956	1.188	-1.569
Cl2	0.956	-1.188	1.569
C3	-1.883	-0.440	0.406
C4	1.883	0.440	-0.406
C5	-0.659	0.393	0.053
C6	0.659	-0.393	-0.053
H7	-2.785	0.188	0.399
H8	2.785	-0.188	-0.399
H9	1.762	0.878	-1.409
H10	-1.762	-0.878	1.409
H11	-2.022	-1.256	-0.321
H12	2.022	1.256	0.321
H13	0.526	-1.229	-0.758
H14	-0.526	1.229	0.758

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3753	2.7220	3.1578	1.8304	2.7209	2.8667	4.1542	2.7403	3.7122	2.9435	3.5279	2.9487	2.3665
Cl2	4.3753		3.1578	2.7220	2.7209	1.8304	4.1542	2.8667	3.7122	2.7403	3.5279	2.9435	2.3665	2.9487
C3	2.7220	3.1578		3.9521	1.5225	2.5833	1.0995	4.7439	4.2798	1.1005	1.1016	4.2584	2.7893	2.1801
C4	3.1578	2.7220	3.9521		2.5833	1.5225	4.7439	1.0995	1.1005	4.2798	4.2584	1.1016	2.1801	2.7893
C5	1.8304	2.7209	1.5225	2.5833		1.5375	2.1642	3.5216	2.8688	2.1610	2.1720	2.8289	2.1660	1.1018
C6	2.7209	1.8304	2.5833	1.5225	1.5375		3.5216	2.1642	2.1610	2.8688	2.8289	2.1720	1.1018	2.1660
H7	2.8667	4.1542	1.0995	4.7439	2.1642	3.5216		5.6399	4.9417	1.7895	1.7854	4.9249	3.7830	2.5133
H8	4.1542	2.8667	4.7439	1.0995	3.5216	2.1642	5.6399		1.7895	4.9417	4.9249	1.7854	2.5133	3.7830
H9	2.7403	3.7122	4.2798	1.1005	2.8688	2.1610	4.9417	1.7895		4.8411	4.4782	1.7894	2.5282	3.1702
H10	3.7122	2.7403	1.1005	4.2798	2.1610	2.8688	1.7895	4.9417	4.8411		1.7894	4.4782	3.1702	2.5282
H11	2.9435	3.5279	1.1016	4.2584	2.1720	2.8289	1.7854	4.9249	4.4782	1.7894		4.8038	2.5851	3.0950
H12	3.5279	2.9435	4.2584	1.1016	2.8289	2.1720	4.9249	1.7854	1.7894	4.4782	4.8038		3.0950	2.5851
H13	2.9487	2.3665	2.7893	2.1801	2.1660	1.1018	3.7830	2.5133	2.5282	3.1702	2.5851	3.0950		3.0736
H14	2.3665	2.9487	2.1801	2.7893	1.1018	2.1660	2.5133	3.7830	3.1702	2.5282	3.0950	2.5851	3.0736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	108.202	Cl1	C5	C6	107.463
Cl1	C5	H14	104.884	Cl2	C6	C4	108.202
Cl2	C6	C5	107.463	Cl2	C6	H13	104.884
C3	C5	C6	115.175	C3	C5	H14	111.342
C4	C6	C5	115.175	C4	C6	H13	111.342
C5	C3	H7	110.219	C5	C3	H10	109.901
C5	C3	H11	110.701	C5	C6	H13	109.192
C6	C4	H8	110.219	C6	C4	H9	109.901
C6	C4	H12	110.701	C6	C5	H14	109.192
H7	C3	H10	108.861	H7	C3	H11	108.415
H8	C4	H9	108.861	H8	C4	H12	108.415
H9	C4	H12	108.695	H10	C3	H11	108.695

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.180
2	Cl	-0.180
3	C	-0.421
4	C	-0.421
5	C	-0.008
6	C	-0.008
7	H	0.150
8	H	0.150
9	H	0.164
10	H	0.164
11	H	0.146
12	H	0.146
13	H	0.150
14	H	0.150

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	10.480	-0.442	0.665
y	-0.442	9.525	-2.181
z	0.665	-2.181	11.051

<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: PBEPBE/6-31G(2df,p)

States and conformations

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