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	hartrees
Energy at 0K	-117.909870
Energy at 298.15K
HF Energy	-117.909870
Nuclear repulsion energy	71.006771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3237	3096	16.13	64.09	0.59	0.74
2	A'	3158	3021	11.82	141.98	0.14	0.25
3	A'	3146	3009	19.14	45.57	0.14	0.24
4	A'	3125	2989	9.41	79.90	0.71	0.83
5	A'	3041	2909	22.81	203.18	0.02	0.04
6	A'	1737	1662	17.25	41.56	0.05	0.09
7	A'	1500	1435	16.73	3.66	0.56	0.72
8	A'	1458	1395	0.82	18.57	0.42	0.59
9	A'	1413	1352	2.47	1.55	0.75	0.86
10	A'	1337	1279	0.03	20.36	0.27	0.42
11	A'	1201	1148	0.26	0.98	0.67	0.80
12	A'	955	914	3.43	0.14	0.71	0.83
13	A'	936	895	3.52	7.45	0.05	0.09
14	A'	436	417	1.07	2.05	0.33	0.50
15	A"	3099	2965	15.89	79.87	0.75	0.86
16	A"	1485	1421	7.65	3.94	0.75	0.86
17	A"	1082	1035	3.20	1.24	0.75	0.86
18	A"	1036	991	10.74	0.59	0.75	0.86
19	A"	961	919	49.59	2.96	0.75	0.86
20	A"	597	571	13.24	0.99	0.75	0.86
21	A"	200	192	0.49	0.53	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.131	-0.504	0.000
C2	0.000	0.473	0.000
C3	1.284	0.150	0.000
H4	1.606	-0.885	0.000
H5	2.057	0.907	0.000
H6	-0.274	1.523	0.000
H7	-0.769	-1.532	0.000
H8	-1.767	-0.363	0.877
H9	-1.767	-0.363	-0.877

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4948	2.5024	2.7635	3.4864	2.2011	1.0897	1.0919	1.0919
C2	1.4948		1.3240	2.1028	2.1021	1.0858	2.1471	2.1425	2.1425
C3	2.5024	1.3240		1.0839	1.0816	2.0772	2.6540	3.2157	3.2157
H4	2.7635	2.1028	1.0839		1.8477	3.0553	2.4612	3.5235	3.5235
H5	3.4864	2.1021	1.0816	1.8477		2.4114	3.7326	4.1235	4.1235
H6	2.2011	1.0858	2.0772	3.0553	2.4114		3.0949	2.5606	2.5606
H7	1.0897	2.1471	2.6540	2.4612	3.7326	3.0949		1.7689	1.7689
H8	1.0919	2.1425	3.2157	3.5235	4.1235	2.5606	1.7689		1.7534
H9	1.0919	2.1425	3.2157	3.5235	4.1235	2.5606	1.7689	1.7534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.079	C1	C2	H6	116.168
C2	C1	H7	111.387	C2	C1	H8	110.879
C2	C1	H9	110.879	C2	C3	H4	121.375
C2	C3	H5	121.488	C3	C2	H6	118.753
H4	C3	H5	117.137	H7	C1	H8	108.357
H7	C1	H9	108.357	H8	C1	H9	106.821

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-0.683
2	C	-0.260
3	C	-0.976
4	H	0.281
5	H	0.419
6	H	0.417
7	H	0.272
8	H	0.265
9	H	0.265

	x	y	z	Total
	-0.418	-0.052	0.000	0.422
CHELPG
AIM
ESP

	x	y	z
x	7.581	0.059	0.000
y	0.059	5.510	0.000
z	0.000	0.000	4.789

<r²>	54.837
(<r²>)^1/2	7.405

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)