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	hartrees
Energy at 0K	-1077.678479
Energy at 298.15K	-1077.687528
Nuclear repulsion energy	368.765943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3183	3050	0.00
2	A_g	3173	3041	0.00
3	A_g	3114	2984	0.00
4	A_g	3080	2951	0.00
5	A_g	1471	1410	0.00
6	A_g	1466	1405	0.00
7	A_g	1406	1347	0.00
8	A_g	1385	1327	0.00
9	A_g	1265	1213	0.00
10	A_g	1184	1134	0.00
11	A_g	1153	1105	0.00
12	A_g	1027	985	0.00
13	A_g	863	827	0.00
14	A_g	709	680	0.00
15	A_g	481	461	0.00
16	A_g	345	331	0.00
17	A_g	284	273	0.00
18	A_g	238	228	0.00
19	A_u	3183	3051	10.94
20	A_u	3174	3042	20.26
21	A_u	3128	2998	8.67
22	A_u	3079	2951	18.27
23	A_u	1470	1408	15.29
24	A_u	1464	1403	12.50
25	A_u	1397	1339	20.70
26	A_u	1314	1259	4.19
27	A_u	1208	1158	34.77
28	A_u	1103	1057	6.12
29	A_u	1024	981	40.15
30	A_u	979	939	14.02
31	A_u	668	640	78.41
32	A_u	358	343	3.78
33	A_u	335	321	2.35
34	A_u	248	238	3.16
35	A_u	207	198	3.37
36	A_u	69	66	3.00

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.953	1.181	-1.563
Cl2	0.953	-1.181	1.563
C3	-1.872	-0.438	0.403
C4	1.872	0.438	-0.403
C5	-0.655	0.391	0.050
C6	0.655	-0.391	-0.050
H7	-2.772	0.190	0.401
H8	2.772	-0.190	-0.401
H9	1.752	0.877	-1.402
H10	-1.752	-0.877	1.402
H11	-2.014	-1.250	-0.323
H12	2.014	1.250	0.323
H13	0.525	-1.225	-0.754
H14	-0.525	1.225	0.754

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3569	2.7081	3.1430	1.8212	2.7099	2.8543	4.1354	2.7261	3.6966	2.9282	3.5166	2.9367	2.3572
Cl2	4.3569		3.1430	2.7081	2.7099	1.8212	4.1354	2.8543	3.6966	2.7261	3.5166	2.9282	2.3572	2.9367
C3	2.7081	3.1430		3.9296	1.5141	2.5686	1.0969	4.7197	4.2570	1.0976	1.0991	4.2382	2.7764	2.1684
C4	3.1430	2.7081	3.9296		2.5686	1.5141	4.7197	1.0969	1.0976	4.2570	4.2382	1.0991	2.1684	2.7764
C5	1.8212	2.7099	1.5141	2.5686		1.5293	2.1544	3.5051	2.8530	2.1529	2.1631	2.8178	2.1566	1.0990
C6	2.7099	1.8212	2.5686	1.5141	1.5293		3.5051	2.1544	2.1529	2.8530	2.8178	2.1631	1.0990	2.1566
H7	2.8543	4.1354	1.0969	4.7197	2.1544	3.5051		5.6138	4.9175	1.7837	1.7814	4.9025	3.7691	2.4982
H8	4.1354	2.8543	4.7197	1.0969	3.5051	2.1544	5.6138		1.7837	4.9175	4.9025	1.7814	2.4982	3.7691
H9	2.7261	3.6966	4.2570	1.0976	2.8530	2.1529	4.9175	1.7837		4.8178	4.4575	1.7849	2.5177	3.1553
H10	3.6966	2.7261	1.0976	4.2570	2.1529	2.8530	1.7837	4.9175	4.8178		1.7849	4.4575	3.1553	2.5177
H11	2.9282	3.5166	1.0991	4.2382	2.1631	2.8178	1.7814	4.9025	4.4575	1.7849		4.7853	2.5760	3.0828
H12	3.5166	2.9282	4.2382	1.0991	2.8178	2.1631	4.9025	1.7814	1.7849	4.4575	4.7853		3.0828	2.5760
H13	2.9367	2.3572	2.7764	2.1684	2.1566	1.0990	3.7691	2.4982	2.5177	3.1553	2.5760	3.0828		3.0625
H14	2.3572	2.9367	2.1684	2.7764	1.0990	2.1566	2.4982	3.7691	3.1553	2.5177	3.0828	2.5760	3.0625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	108.221	Cl1	C5	C6	107.644
Cl1	C5	H14	104.936	Cl2	C6	C4	108.221
Cl2	C6	C5	107.644	Cl2	C6	H13	104.936
C3	C5	C6	115.132	C3	C5	H14	111.169
C4	C6	C5	115.132	C4	C6	H13	111.169
C5	C3	H7	110.180	C5	C3	H10	110.021
C5	C3	H11	110.740	C5	C6	H13	109.179
C6	C4	H8	110.180	C6	C4	H9	110.021
C6	C4	H12	110.740	C6	C5	H14	109.179
H7	C3	H10	108.739	H7	C3	H11	108.421
H8	C4	H9	108.739	H8	C4	H12	108.421
H9	C4	H12	108.687	H10	C3	H11	108.687

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

using model chemistry: mPW1PW91/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	-0.117
2	Cl	-0.117
3	C	0.005
4	C	0.005
5	C	-0.162
6	C	-0.162
7	H	0.062
8	H	0.062
9	H	0.069
10	H	0.069
11	H	0.056
12	H	0.056
13	H	0.088
14	H	0.088

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	290.797
(<r²>)^1/2	17.053

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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