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	hartrees
Energy at 0K	-118.315930
Energy at 298.15K	-118.324477
HF Energy	-118.315930
Nuclear repulsion energy	82.898183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3210	2916	80.96	87.28	0.48	0.65
2	A₁	3152	2864	2.96	440.17	0.01	0.03
3	A₁	3146	2858	53.16	26.48	0.75	0.86
4	A₁	1629	1480	4.07	0.21	0.57	0.73
5	A₁	1607	1460	0.27	12.65	0.74	0.85
6	A₁	1543	1402	2.06	0.15	0.11	0.19
7	A₁	1273	1157	1.03	3.20	0.14	0.25
8	A₁	920	836	0.43	15.54	0.14	0.24
9	A₁	391	356	0.03	0.58	0.24	0.39
10	A₂	3196	2904	0.00	8.84	0.75	0.86
11	A₂	1605	1458	0.00	9.31	0.75	0.86
12	A₂	1421	1291	0.00	2.75	0.75	0.86
13	A₂	975	886	0.00	0.09	0.75	0.86
14	A₂	233	212	0.00	0.01	0.75	0.86
15	B₁	3212	2918	143.84	23.18	0.75	0.86
16	B₁	3163	2873	3.16	148.94	0.75	0.86
17	B₁	1622	1474	11.34	0.06	0.75	0.86
18	B₁	1318	1197	0.02	0.11	0.75	0.86
19	B₁	802	729	1.99	0.03	0.75	0.86
20	B₁	292	266	0.00	0.00	0.75	0.86
21	B₂	3206	2912	44.69	55.37	0.75	0.86
22	B₂	3146	2858	43.39	1.09	0.75	0.86
23	B₂	1612	1464	1.24	0.08	0.75	0.86
24	B₂	1532	1392	3.80	0.31	0.75	0.86
25	B₂	1485	1349	2.65	0.60	0.75	0.86
26	B₂	1117	1015	0.64	6.48	0.75	0.86
27	B₂	1003	911	0.80	0.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.583
C2	0.000	1.271	-0.259
C3	0.000	-1.271	-0.259
H4	0.868	0.000	1.234
H5	-0.868	0.000	1.234
H6	0.000	2.157	0.365
H7	0.000	-2.157	0.365
H8	0.875	1.316	-0.898
H9	-0.875	1.316	-0.898
H10	-0.875	-1.316	-0.898
H11	0.875	-1.316	-0.898

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5246	1.5246	1.0853	1.0853	2.1682	2.1682	2.1657	2.1657	2.1657	2.1657
C2	1.5246		2.5420	2.1445	2.1445	1.0835	3.4844	1.0846	1.0846	2.8044	2.8044
C3	1.5246	2.5420		2.1445	2.1445	3.4844	1.0835	2.8044	2.8044	1.0846	1.0846
H4	1.0853	2.1445	2.1445		1.7366	2.4826	2.4826	2.5052	3.0523	3.0523	2.5052
H5	1.0853	2.1445	2.1445	1.7366		2.4826	2.4826	3.0523	2.5052	2.5052	3.0523
H6	2.1682	1.0835	3.4844	2.4826	2.4826		4.3143	1.7515	1.7515	3.7973	3.7973
H7	2.1682	3.4844	1.0835	2.4826	2.4826	4.3143		3.7973	3.7973	1.7515	1.7515
H8	2.1657	1.0846	2.8044	2.5052	3.0523	1.7515	3.7973		1.7508	3.1605	2.6313
H9	2.1657	1.0846	2.8044	3.0523	2.5052	1.7515	3.7973	1.7508		2.6313	3.1605
H10	2.1657	2.8044	1.0846	3.0523	2.5052	3.7973	1.7515	3.1605	2.6313		1.7508
H11	2.1657	2.8044	1.0846	2.5052	3.0523	3.7973	1.7515	2.6313	3.1605	1.7508

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.340	C1	C2	H8	111.076
C1	C2	H9	111.076	C1	C3	H7	111.340
C1	C3	H10	111.076	C1	C3	H11	111.076
C2	C1	C3	112.947	C2	C1	H4	109.352
C2	C1	H5	109.352	C3	C1	H4	109.352
C3	C1	H5	109.352	H4	C1	H5	106.266
H6	C2	H8	107.774	H6	C2	H9	107.774
H7	C3	H10	107.774	H7	C3	H11	107.774
H8	C2	H9	107.633	H10	C3	H11	107.633

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: HF/aug-cc-pVQZ

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	-0.369
2	C	-0.819
3	C	-0.819
4	H	0.251
5	H	0.251
6	H	0.284
7	H	0.284
8	H	0.235
9	H	0.235
10	H	0.235
11	H	0.235

<r²>	63.264
(<r²>)^1/2	7.954

All results from a given calculation for C3H8 (Propane)

using model chemistry: HF/aug-cc-pVQZ

States and conformations

All results from a given calculation for C₃H₈ (Propane)