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	hartrees
Energy at 0K	-119.164261
Energy at 298.15K	-119.172592
HF Energy	-119.164261
Nuclear repulsion energy	82.186873

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	3092	3092	65.81	99.24	0.53	0.69
2	A₁	3018	3018	42.79	95.39	0.18	0.30
3	A₁	3015	3015	16.48	415.95	0.00	0.00
4	A₁	1502	1502	3.44	1.21	0.74	0.85
5	A₁	1477	1477	0.01	13.42	0.75	0.85
6	A₁	1407	1407	1.77	0.04	0.57	0.73
7	A₁	1168	1168	0.68	2.92	0.16	0.28
8	A₁	877	877	0.68	12.57	0.14	0.24
9	A₁	358	358	0.03	0.58	0.31	0.47
10	A₂	3077	3077	0.00	10.84	0.75	0.86
11	A₂	1480	1480	0.00	10.66	0.75	0.86
12	A₂	1306	1306	0.00	2.57	0.75	0.86
13	A₂	893	893	0.00	0.20	0.75	0.86
14	A₂	217	217	0.00	0.01	0.75	0.86
15	B₁	3089	3089	124.64	24.47	0.75	0.86
16	B₁	3044	3044	2.72	161.34	0.75	0.86
17	B₁	1498	1498	10.80	0.07	0.75	0.86
18	B₁	1202	1202	0.01	0.35	0.75	0.86
19	B₁	733	733	2.36	0.04	0.75	0.86
20	B₁	267	267	0.00	0.02	0.75	0.86
21	B₂	3089	3089	39.02	58.33	0.75	0.86
22	B₂	3012	3012	44.25	0.50	0.75	0.86
23	B₂	1486	1486	1.33	0.22	0.75	0.86
24	B₂	1391	1391	2.90	0.00	0.75	0.86
25	B₂	1348	1348	3.63	0.52	0.75	0.86
26	B₂	1065	1065	0.63	5.11	0.75	0.86
27	B₂	914	914	1.14	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.587
C2	0.000	1.277	-0.260
C3	0.000	-1.277	-0.260
H4	0.881	0.000	1.247
H5	-0.881	0.000	1.247
H6	0.000	2.177	0.371
H7	0.000	-2.177	0.371
H8	0.888	1.319	-0.908
H9	-0.888	1.319	-0.908
H10	-0.888	-1.319	-0.908
H11	0.888	-1.319	-0.908

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5322	1.5322	1.1011	1.1011	2.1872	2.1872	2.1828	2.1828	2.1828	2.1828
C2	1.5322		2.5530	2.1630	2.1630	1.0991	3.5102	1.1003	1.1003	2.8186	2.8186
C3	1.5322	2.5530		2.1630	2.1630	3.5102	1.0991	2.8186	2.8186	1.1003	1.1003
H4	1.1011	2.1630	2.1630		1.7629	2.5064	2.5064	2.5269	3.0849	3.0849	2.5269
H5	1.1011	2.1630	2.1630	1.7629		2.5064	2.5064	3.0849	2.5269	2.5269	3.0849
H6	2.1872	1.0991	3.5102	2.5064	2.5064		4.3530	1.7778	1.7778	3.8265	3.8265
H7	2.1872	3.5102	1.0991	2.5064	2.5064	4.3530		3.8265	3.8265	1.7778	1.7778
H8	2.1828	1.1003	2.8186	2.5269	3.0849	1.7778	3.8265		1.7765	3.1801	2.6376
H9	2.1828	1.1003	2.8186	3.0849	2.5269	1.7778	3.8265	1.7765		2.6376	3.1801
H10	2.1828	2.8186	1.1003	3.0849	2.5269	3.8265	1.7778	3.1801	2.6376		1.7765
H11	2.1828	2.8186	1.1003	2.5269	3.0849	3.8265	1.7778	2.6376	3.1801	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.388	C1	C2	H8	110.963
C1	C2	H9	110.963	C1	C3	H7	111.388
C1	C3	H10	110.963	C1	C3	H11	110.963
C2	C1	C3	112.843	C2	C1	H4	109.359
C2	C1	H5	109.359	C3	C1	H4	109.359
C3	C1	H5	109.359	H4	C1	H5	106.354
H6	C2	H8	107.857	H6	C2	H9	107.857
H7	C3	H10	107.857	H7	C3	H11	107.857
H8	C2	H9	107.654	H10	C3	H11	107.654

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: TPSSh/daug-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	C	0.678
2	C	0.764
3	C	0.764
4	H	-0.563
5	H	-0.563
6	H	-0.269
7	H	-0.269
8	H	-0.135
9	H	-0.135
10	H	-0.135
11	H	-0.135

<r²>	63.996
(<r²>)^1/2	8.000

All results from a given calculation for C3H8 (Propane)

using model chemistry: TPSSh/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₈ (Propane)