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	hartrees
Energy at 0K	-118.464656
Energy at 298.15K	-118.473101
HF Energy	-118.464656
Nuclear repulsion energy	82.257929

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	3149	2985	39.35	74.93	0.61	0.76
2	A₁	3083	2922	18.14	98.71	0.18	0.31
3	A₁	3071	2911	14.56	169.16	0.00	0.00
4	A₁	1579	1497	8.82	22.45	0.75	0.85
5	A₁	1562	1480	1.69	33.92	0.75	0.86
6	A₁	1479	1401	8.31	2.65	0.68	0.81
7	A₁	1216	1153	3.46	4.16	0.55	0.71
8	A₁	881	835	1.43	10.98	0.26	0.41
9	A₁	388	368	0.39	0.27	0.14	0.24
10	A₂	3139	2975	0.00	4.86	0.75	0.86
11	A₂	1562	1480	0.00	45.87	0.75	0.86
12	A₂	1365	1293	0.00	14.24	0.75	0.86
13	A₂	964	914	0.00	0.02	0.75	0.86
14	A₂	225	213	0.00	0.00	0.75	0.86
15	B₁	3154	2989	74.19	13.72	0.75	0.86
16	B₁	3112	2950	0.15	151.56	0.75	0.86
17	B₁	1581	1498	20.36	0.09	0.75	0.86
18	B₁	1254	1189	1.47	1.20	0.75	0.86
19	B₁	785	744	7.93	0.14	0.75	0.86
20	B₁	280	265	0.00	0.01	0.75	0.86
21	B₂	3146	2981	22.12	48.71	0.75	0.86
22	B₂	3069	2909	26.27	3.07	0.75	0.86
23	B₂	1567	1485	4.76	0.12	0.75	0.86
24	B₂	1461	1385	12.02	4.85	0.75	0.86
25	B₂	1406	1332	1.31	2.10	0.75	0.86
26	B₂	1068	1012	2.65	5.50	0.75	0.86
27	B₂	974	924	5.35	0.88	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.601
C2	0.000	1.272	-0.266
C3	0.000	-1.272	-0.266
H4	0.883	0.000	1.251
H5	-0.883	0.000	1.251
H6	0.000	2.175	0.354
H7	0.000	-2.175	0.354
H8	0.887	1.295	-0.908
H9	-0.887	1.295	-0.908
H10	-0.887	-1.295	-0.908
H11	0.887	-1.295	-0.908

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5396	1.5396	1.0960	1.0960	2.1887	2.1887	2.1779	2.1779	2.1779	2.1779
C2	1.5396		2.5447	2.1675	2.1675	1.0948	3.5023	1.0956	1.0956	2.7914	2.7914
C3	1.5396	2.5447		2.1675	2.1675	3.5023	1.0948	2.7914	2.7914	1.0956	1.0956
H4	1.0960	2.1675	2.1675		1.7652	2.5125	2.5125	2.5180	3.0777	3.0777	2.5180
H5	1.0960	2.1675	2.1675	1.7652		2.5125	2.5125	3.0777	2.5180	2.5180	3.0777
H6	2.1887	1.0948	3.5023	2.5125	2.5125		4.3495	1.7761	1.7761	3.7976	3.7976
H7	2.1887	3.5023	1.0948	2.5125	2.5125	4.3495		3.7976	3.7976	1.7761	1.7761
H8	2.1779	1.0956	2.7914	2.5180	3.0777	1.7761	3.7976		1.7741	3.1397	2.5904
H9	2.1779	1.0956	2.7914	3.0777	2.5180	1.7761	3.7976	1.7741		2.5904	3.1397
H10	2.1779	2.7914	1.0956	3.0777	2.5180	3.7976	1.7761	3.1397	2.5904		1.7741
H11	2.1779	2.7914	1.0956	2.5180	3.0777	3.7976	1.7761	2.5904	3.1397	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.245	C1	C2	H8	110.337
C1	C2	H9	110.337	C1	C3	H7	111.245
C1	C3	H10	110.337	C1	C3	H11	110.337
C2	C1	C3	111.462	C2	C1	H4	109.502
C2	C1	H5	109.502	C3	C1	H4	109.502
C3	C1	H5	109.502	H4	C1	H5	107.278
H6	C2	H8	108.354	H6	C2	H9	108.354
H7	C3	H10	108.354	H7	C3	H11	108.354
H8	C2	H9	108.121	H10	C3	H11	108.121

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: wB97X-D/3-21G*

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	-0.437
2	C	-0.602
3	C	-0.602
4	H	0.208
5	H	0.208
6	H	0.206
7	H	0.206
8	H	0.203
9	H	0.203
10	H	0.203
11	H	0.203

<r²>	63.387
(<r²>)^1/2	7.962

All results from a given calculation for C3H8 (Propane)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for C₃H₈ (Propane)