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	hartrees
Energy at 0K	-1077.190068
Energy at 298.15K	-1077.199126
HF Energy	-1077.190068
Nuclear repulsion energy	369.251721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3175	3032	0.00
2	A_g	3167	3024	0.00
3	A_g	3115	2974	0.00
4	A_g	3078	2939	0.00
5	A_g	1495	1427	0.00
6	A_g	1493	1425	0.00
7	A_g	1421	1356	0.00
8	A_g	1394	1331	0.00
9	A_g	1291	1233	0.00
10	A_g	1188	1134	0.00
11	A_g	1154	1101	0.00
12	A_g	1038	991	0.00
13	A_g	864	825	0.00
14	A_g	715	683	0.00
15	A_g	484	462	0.00
16	A_g	349	333	0.00
17	A_g	287	274	0.00
18	A_g	235	224	0.00
19	A_u	3176	3033	13.91
20	A_u	3168	3024	24.33
21	A_u	3130	2989	6.37
22	A_u	3077	2938	19.74
23	A_u	1496	1428	23.01
24	A_u	1489	1422	11.64
25	A_u	1418	1354	29.59
26	A_u	1321	1261	3.70
27	A_u	1237	1181	37.22
28	A_u	1105	1055	8.15
29	A_u	1030	983	39.50
30	A_u	983	939	15.21
31	A_u	671	641	82.76
32	A_u	362	346	3.29
33	A_u	338	322	2.76
34	A_u	250	238	3.26
35	A_u	206	197	3.03
36	A_u	68	65	3.28

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.983	1.164	-1.555
Cl2	0.983	-1.164	1.555
C3	-1.894	-0.435	0.403
C4	1.894	0.435	-0.403
C5	-0.663	0.397	0.029
C6	0.663	-0.397	-0.029
H7	-2.789	0.191	0.410
H8	2.789	-0.191	-0.410
H9	1.764	0.877	-1.392
H10	-1.764	-0.877	1.392
H11	-2.039	-1.238	-0.326
H12	2.039	1.238	0.326
H13	0.542	-1.212	-0.750
H14	-0.542	1.212	0.750

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3539	2.6873	3.1836	1.7889	2.7340	2.8410	4.1687	2.7666	3.6684	2.8971	3.5599	2.9356	2.3475
Cl2	4.3539		3.1836	2.6873	2.7340	1.7889	4.1687	2.8410	3.6684	2.7666	3.5599	2.8971	2.3475	2.9356
C3	2.6873	3.1836		3.9695	1.5321	2.5938	1.0922	4.7599	4.2804	1.0905	1.0942	4.2742	2.8051	2.1587
C4	3.1836	2.6873	3.9695		2.5938	1.5321	4.7599	1.0922	1.0905	4.2804	4.2742	1.0942	2.1587	2.8051
C5	1.7889	2.7340	1.5321	2.5938		1.5469	2.1700	3.5296	2.8529	2.1657	2.1657	2.8450	2.1559	1.0947
C6	2.7340	1.7889	2.5938	1.5321	1.5469		3.5296	2.1700	2.1657	2.8529	2.8450	2.1657	1.0947	2.1559
H7	2.8410	4.1687	1.0922	4.7599	2.1700	3.5296		5.6517	4.9446	1.7762	1.7735	4.9410	3.7962	2.4919
H8	4.1687	2.8410	4.7599	1.0922	3.5296	2.1700	5.6517		1.7762	4.9446	4.9410	1.7735	2.4919	3.7962
H9	2.7666	3.6684	4.2804	1.0905	2.8529	2.1657	4.9446	1.7762		4.8234	4.4793	1.7767	2.5031	3.1651
H10	3.6684	2.7666	1.0905	4.2804	2.1657	2.8529	1.7762	4.9446	4.8234		1.7767	4.4793	3.1651	2.5031
H11	2.8971	3.5599	1.0942	4.2742	2.1657	2.8450	1.7735	4.9410	4.4793	1.7767		4.8141	2.6154	3.0656
H12	3.5599	2.8971	4.2742	1.0942	2.8450	2.1657	4.9410	1.7735	1.7767	4.4793	4.8141		3.0656	2.6154
H13	2.9356	2.3475	2.8051	2.1587	2.1559	1.0947	3.7962	2.4919	2.5031	3.1651	2.6154	3.0656		3.0496
H14	2.3475	2.9356	2.1587	2.8051	1.0947	2.1559	2.4919	3.7962	3.1651	2.5031	3.0656	2.6154	3.0496

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	107.782	Cl1	C5	C6	109.881
Cl1	C5	H14	106.497	Cl2	C6	C4	107.782
Cl2	C6	C5	109.881	Cl2	C6	H13	106.497
C3	C5	C6	114.790	C3	C5	H14	109.397
C4	C6	C5	114.790	C4	C6	H13	109.397
C5	C3	H7	110.436	C5	C3	H10	110.199
C5	C3	H11	109.983	C5	C6	H13	108.183
C6	C4	H8	110.436	C6	C4	H9	110.199
C6	C4	H12	109.983	C6	C5	H14	108.183
H7	C3	H10	108.930	H7	C3	H11	108.419
H8	C4	H9	108.930	H8	C4	H12	108.419
H9	C4	H12	108.829	H10	C3	H11	108.829

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

using model chemistry: HSEh1PBE/6-31+G**

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	-0.079
2	Cl	-0.079
3	C	-0.650
4	C	-0.650
5	C	-0.061
6	C	-0.061
7	H	0.188
8	H	0.188
9	H	0.193
10	H	0.193
11	H	0.183
12	H	0.183
13	H	0.226
14	H	0.226

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	10.561	-0.407	0.668
y	-0.407	9.926	-2.034
z	0.668	-2.034	11.425

<r²>	290.800
(<r²>)^1/2	17.053

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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