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	hartrees
Energy at 0K	-1077.646989
Energy at 298.15K	-1077.656001
Nuclear repulsion energy	369.611847

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3181	3037	0.00
2	A_g	3172	3029	0.00
3	A_g	3117	2976	0.00
4	A_g	3083	2944	0.00
5	A_g	1499	1431	0.00
6	A_g	1497	1429	0.00
7	A_g	1420	1356	0.00
8	A_g	1394	1331	0.00
9	A_g	1285	1227	0.00
10	A_g	1185	1131	0.00
11	A_g	1150	1098	0.00
12	A_g	1035	988	0.00
13	A_g	860	821	0.00
14	A_g	709	677	0.00
15	A_g	475	454	0.00
16	A_g	349	333	0.00
17	A_g	288	275	0.00
18	A_g	231	220	0.00
19	A_u	3182	3038	14.54
20	A_u	3173	3029	23.91
21	A_u	3132	2990	8.77
22	A_u	3083	2943	16.78
23	A_u	1501	1433	19.06
24	A_u	1492	1425	8.68
25	A_u	1418	1354	22.66
26	A_u	1319	1260	4.86
27	A_u	1229	1173	39.17
28	A_u	1103	1053	8.48
29	A_u	1028	981	37.16
30	A_u	980	935	14.61
31	A_u	668	638	82.51
32	A_u	357	341	3.20
33	A_u	329	314	2.80
34	A_u	254	243	4.58
35	A_u	203	193	2.45
36	A_u	66	63	3.23

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.950	1.185	-1.554
Cl2	0.950	-1.185	1.554
C3	-1.870	-0.438	0.405
C4	1.870	0.438	-0.405
C5	-0.654	0.393	0.052
C6	0.654	-0.393	-0.052
H7	-2.766	0.183	0.390
H8	2.766	-0.183	-0.390
H9	1.756	0.864	-1.402
H10	-1.756	-0.864	1.402
H11	-2.002	-1.251	-0.312
H12	2.002	1.251	0.312
H13	0.520	-1.215	-0.758
H14	-0.520	1.215	0.758

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3459	2.7051	3.1356	1.8158	2.7045	2.8432	4.1272	2.7287	3.6862	2.9293	3.4928	2.9248	2.3523
Cl2	4.3459		3.1356	2.7051	2.7045	1.8158	4.1272	2.8432	3.6862	2.7287	3.4928	2.9293	2.3523	2.9248
C3	2.7051	3.1356		3.9259	1.5144	2.5653	1.0901	4.7108	4.2552	1.0907	1.0921	4.2250	2.7697	2.1631
C4	3.1356	2.7051	3.9259		2.5653	1.5144	4.7108	1.0901	1.0907	4.2552	4.2250	1.0921	2.1631	2.7697
C5	1.8158	2.7045	1.5144	2.5653		1.5284	2.1495	3.4959	2.8535	2.1484	2.1566	2.8026	2.1493	1.0920
C6	2.7045	1.8158	2.5653	1.5144	1.5284		3.4959	2.1495	2.1484	2.8535	2.8026	2.1566	1.0920	2.1493
H7	2.8432	4.1272	1.0901	4.7108	2.1495	3.4959		5.5989	4.9115	1.7724	1.7706	4.8863	3.7516	2.4986
H8	4.1272	2.8432	4.7108	1.0901	3.4959	2.1495	5.5989		1.7724	4.9115	4.8863	1.7706	2.4986	3.7516
H9	2.7287	3.6862	4.2552	1.0907	2.8535	2.1484	4.9115	1.7724		4.8146	4.4473	1.7745	2.5029	3.1574
H10	3.6862	2.7287	1.0907	4.2552	2.1484	2.8535	1.7724	4.9115	4.8146		1.7745	4.4473	3.1574	2.5029
H11	2.9293	3.4928	1.0921	4.2250	2.1566	2.8026	1.7706	4.8863	4.4473	1.7745		4.7618	2.5612	3.0694
H12	3.4928	2.9293	4.2250	1.0921	2.8026	2.1566	4.8863	1.7706	1.7745	4.4473	4.7618		3.0694	2.5612
H13	2.9248	2.3523	2.7697	2.1631	2.1493	1.0920	3.7516	2.4986	2.5029	3.1574	2.5612	3.0694		3.0476
H14	2.3523	2.9248	2.1631	2.7697	1.0920	2.1493	2.4986	3.7516	3.1574	2.5029	3.0694	2.5612	3.0476

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	108.300	Cl1	C5	C6	107.633
Cl1	C5	H14	105.259	Cl2	C6	C4	108.300
Cl2	C6	C5	107.633	Cl2	C6	H13	105.259
C3	C5	C6	114.927	C3	C5	H14	111.141
C4	C6	C5	114.927	C4	C6	H13	111.141
C5	C3	H7	110.169	C5	C3	H10	110.045
C5	C3	H11	110.614	C5	C6	H13	109.074
C6	C4	H8	110.169	C6	C4	H9	110.045
C6	C4	H12	110.614	C6	C5	H14	109.074
H7	C3	H10	108.728	H7	C3	H11	108.464
H8	C4	H9	108.728	H8	C4	H12	108.464
H9	C4	H12	108.771	H10	C3	H11	108.771

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

using model chemistry: B1B95/6-31G**

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	-0.071
2	Cl	-0.071
3	C	-0.347
4	C	-0.347
5	C	-0.217
6	C	-0.217
7	H	0.148
8	H	0.148
9	H	0.158
10	H	0.158
11	H	0.143
12	H	0.143
13	H	0.186
14	H	0.186

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	9.218	-0.432	0.640
y	-0.432	8.527	-2.118
z	0.640	-2.118	10.247

<r²>	289.628
(<r²>)^1/2	17.018

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

using model chemistry: B1B95/6-31G**

States and conformations

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