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	hartrees
Energy at 0K	-1077.651323
Energy at 298.15K	-1077.660352
Nuclear repulsion energy	369.936275

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3176	3032	0.00
2	A_g	3168	3024	0.00
3	A_g	3113	2972	0.00
4	A_g	3079	2940	0.00
5	A_g	1492	1425	0.00
6	A_g	1491	1423	0.00
7	A_g	1413	1349	0.00
8	A_g	1393	1330	0.00
9	A_g	1279	1221	0.00
10	A_g	1186	1132	0.00
11	A_g	1151	1099	0.00
12	A_g	1034	987	0.00
13	A_g	862	823	0.00
14	A_g	716	683	0.00
15	A_g	478	457	0.00
16	A_g	346	330	0.00
17	A_g	284	271	0.00
18	A_g	233	222	0.00
19	A_u	3177	3033	13.45
20	A_u	3169	3025	20.65
21	A_u	3129	2987	6.33
22	A_u	3079	2939	15.98
23	A_u	1494	1426	16.20
24	A_u	1487	1419	9.13
25	A_u	1412	1348	21.43
26	A_u	1321	1261	3.87
27	A_u	1223	1168	38.03
28	A_u	1102	1052	7.31
29	A_u	1026	980	36.56
30	A_u	981	937	13.81
31	A_u	678	647	76.45
32	A_u	357	341	3.19
33	A_u	333	318	2.50
34	A_u	246	234	3.05
35	A_u	204	194	3.07
36	A_u	68	65	3.07

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.951	1.180	-1.552
Cl2	0.951	-1.180	1.552
C3	-1.872	-0.438	0.404
C4	1.872	0.438	-0.404
C5	-0.654	0.392	0.051
C6	0.654	-0.392	-0.051
H7	-2.766	0.186	0.393
H8	2.766	-0.186	-0.393
H9	1.755	0.869	-1.400
H10	-1.755	-0.869	1.400
H11	-2.008	-1.249	-0.315
H12	2.008	1.249	0.315
H13	0.523	-1.217	-0.754
H14	-0.523	1.217	0.754

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3383	2.7004	3.1361	1.8107	2.7018	2.8403	4.1261	2.7283	3.6820	2.9229	3.4992	2.9251	2.3456
Cl2	4.3383		3.1361	2.7004	2.7018	1.8107	4.1261	2.8403	3.6820	2.7283	3.4992	2.9229	2.3456	2.9251
C3	2.7004	3.1361		3.9285	1.5153	2.5668	1.0905	4.7127	4.2564	1.0911	1.0925	4.2310	2.7722	2.1632
C4	3.1361	2.7004	3.9285		2.5668	1.5153	4.7127	1.0905	1.0911	4.2564	4.2310	1.0925	2.1632	2.7722
C5	1.8107	2.7018	1.5153	2.5668		1.5284	2.1496	3.4970	2.8526	2.1498	2.1583	2.8085	2.1503	1.0918
C6	2.7018	1.8107	2.5668	1.5153	1.5284		3.4970	2.1496	2.1498	2.8526	2.8085	2.1583	1.0918	2.1503
H7	2.8403	4.1261	1.0905	4.7127	2.1496	3.4970		5.6003	4.9118	1.7740	1.7706	4.8913	3.7558	2.4947
H8	4.1261	2.8403	4.7127	1.0905	3.4970	2.1496	5.6003		1.7740	4.9118	4.8913	1.7706	2.4947	3.7558
H9	2.7283	3.6820	4.2564	1.0911	2.8526	2.1498	4.9118	1.7740		4.8147	4.4518	1.7750	2.5070	3.1550
H10	3.6820	2.7283	1.0911	4.2564	2.1498	2.8526	1.7740	4.9118	4.8147		1.7750	4.4518	3.1550	2.5070
H11	2.9229	3.4992	1.0925	4.2310	2.1583	2.8085	1.7706	4.8913	4.4518	1.7750		4.7703	2.5690	3.0702
H12	3.4992	2.9229	4.2310	1.0925	2.8085	2.1583	4.8913	1.7706	1.7750	4.4518	4.7703		3.0702	2.5690
H13	2.9251	2.3456	2.7722	2.1632	2.1503	1.0918	3.7558	2.4947	2.5070	3.1550	2.5690	3.0702		3.0489
H14	2.3456	2.9251	2.1632	2.7722	1.0918	2.1503	2.4947	3.7558	3.1550	2.5070	3.0702	2.5690	3.0489

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	108.236	Cl1	C5	C6	107.726
Cl1	C5	H14	105.116	Cl2	C6	C4	108.236
Cl2	C6	C5	107.726	Cl2	C6	H13	105.116
C3	C5	C6	114.980	C3	C5	H14	111.095
C4	C6	C5	114.980	C4	C6	H13	111.095
C5	C3	H7	110.093	C5	C3	H10	110.071
C5	C3	H11	110.662	C5	C6	H13	109.165
C6	C4	H8	110.093	C6	C4	H9	110.071
C6	C4	H12	110.662	C6	C5	H14	109.165
H7	C3	H10	108.808	H7	C3	H11	108.405
H8	C4	H9	108.808	H8	C4	H12	108.405
H9	C4	H12	108.753	H10	C3	H11	108.753

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

using model chemistry: mPW1PW91/6-31G(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	-0.175
2	Cl	-0.175
3	C	-0.457
4	C	-0.457
5	C	-0.049
6	C	-0.049
7	H	0.167
8	H	0.167
9	H	0.180
10	H	0.180
11	H	0.162
12	H	0.162
13	H	0.174
14	H	0.174

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	10.006	-0.406	0.623
y	-0.406	9.191	-2.029
z	0.623	-2.029	10.674

<r²>	289.048
(<r²>)^1/2	17.001

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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