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	hartrees
Energy at 0K	-118.445406
Energy at 298.15K	-118.453755
HF Energy	-118.445406
Nuclear repulsion energy	82.542239

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3078	3015	35.90
2	A₁	2978	2918	41.87
3	A₁	2973	2913	5.94
4	A₁	1496	1465	11.97
5	A₁	1476	1446	0.12
6	A₁	1404	1375	8.05
7	A₁	1172	1148	2.36
8	A₁	905	886	2.24
9	A₁	368	360	0.39
10	A₂	3059	2997	0.00
11	A₂	1468	1438	0.00
12	A₂	1290	1263	0.00
13	A₂	910	891	0.00
14	A₂	220	216	0.00
15	B₁	3069	3006	76.27
16	B₁	3011	2950	4.90
17	B₁	1486	1456	24.53
18	B₁	1200	1176	1.29
19	B₁	756	741	8.71
20	B₁	271	266	0.01
21	B₂	3075	3013	23.80
22	B₂	2976	2916	28.57
23	B₂	1476	1446	5.76
24	B₂	1387	1358	16.76
25	B₂	1349	1321	1.52
26	B₂	1106	1084	0.55
27	B₂	925	906	6.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.589
C2	0.000	1.258	-0.259
C3	0.000	-1.258	-0.259
H4	0.884	0.000	1.258
H5	-0.884	0.000	1.258
H6	0.000	2.175	0.355
H7	0.000	-2.175	0.355
H8	0.890	1.290	-0.914
H9	-0.890	1.290	-0.914
H10	-0.890	-1.290	-0.914
H11	0.890	-1.290	-0.914

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5173	1.5173	1.1082	1.1082	2.1879	2.1879	2.1719	2.1719	2.1719	2.1719
C2	1.5173		2.5162	2.1595	2.1595	1.1040	3.4880	1.1061	1.1061	2.7776	2.7776
C3	1.5173	2.5162		2.1595	2.1595	3.4880	1.1040	2.7776	2.7776	1.1061	1.1061
H4	1.1082	2.1595	2.1595		1.7681	2.5155	2.5155	2.5258	3.0869	3.0869	2.5258
H5	1.1082	2.1595	2.1595	1.7681		2.5155	2.5155	3.0869	2.5258	2.5258	3.0869
H6	2.1879	1.1040	3.4880	2.5155	2.5155		4.3508	1.7857	1.7857	3.7965	3.7965
H7	2.1879	3.4880	1.1040	2.5155	2.5155	4.3508		3.7965	3.7965	1.7857	1.7857
H8	2.1719	1.1061	2.7776	2.5258	3.0869	1.7857	3.7965		1.7810	3.1350	2.5800
H9	2.1719	1.1061	2.7776	3.0869	2.5258	1.7857	3.7965	1.7810		2.5800	3.1350
H10	2.1719	2.7776	1.1061	3.0869	2.5258	3.7965	1.7857	3.1350	2.5800		1.7810
H11	2.1719	2.7776	1.1061	2.5258	3.0869	3.7965	1.7857	2.5800	3.1350	1.7810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	112.206	C1	C2	H8	110.798
C1	C2	H9	110.798	C1	C3	H7	112.206
C1	C3	H10	110.798	C1	C3	H11	110.798
C2	C1	C3	112.030	C2	C1	H4	109.697
C2	C1	H5	109.697	C3	C1	H4	109.697
C3	C1	H5	109.697	H4	C1	H5	105.833
H6	C2	H8	107.799	H6	C2	H9	107.799
H7	C3	H10	107.799	H7	C3	H11	107.799
H8	C2	H9	107.240	H10	C3	H11	107.240

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: LSDA/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	C	-0.301
2	C	-0.493
3	C	-0.493
4	H	0.159
5	H	0.159
6	H	0.162
7	H	0.162
8	H	0.161
9	H	0.161
10	H	0.161
11	H	0.161

<r²>	62.960
(<r²>)^1/2	7.935

All results from a given calculation for C3H8 (Propane)

using model chemistry: LSDA/6-31G

States and conformations

All results from a given calculation for C₃H₈ (Propane)