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	hartrees
Energy at 0K	-117.124735
Energy at 298.15K
HF Energy	-117.124735
Nuclear repulsion energy	71.276015

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'	3354	3047	22.68	62.23	0.60	0.75
2	A'	3281	2981	7.26	160.69	0.17	0.29
3	A'	3270	2971	28.24	22.53	0.33	0.49
4	A'	3227	2931	19.50	71.98	0.71	0.83
5	A'	3152	2863	33.38	184.45	0.03	0.05
6	A'	1843	1674	17.01	41.33	0.11	0.19
7	A'	1611	1463	14.00	3.91	0.62	0.77
8	A'	1571	1427	0.66	17.27	0.51	0.68
9	A'	1529	1389	0.90	1.64	0.63	0.77
10	A'	1430	1299	0.04	27.31	0.28	0.44
11	A'	1285	1168	0.30	1.95	0.73	0.84
12	A'	1021	927	2.73	0.06	0.54	0.70
13	A'	974	885	2.21	10.33	0.09	0.17
14	A'	455	413	1.18	2.19	0.42	0.59
15	A"	3194	2902	31.35	82.90	0.75	0.86
16	A"	1597	1451	6.26	4.79	0.75	0.86
17	A"	1179	1071	4.89	2.61	0.75	0.86
18	A"	1116	1014	7.20	0.84	0.75	0.86
19	A"	1064	967	59.63	4.16	0.75	0.86
20	A"	642	583	12.39	2.83	0.75	0.86
21	A"	220	199	0.34	1.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.127	-0.516	0.000
C2	0.000	0.471	0.000
C3	1.279	0.164	0.000
H4	1.615	-0.857	0.000
H5	2.036	0.924	0.000
H6	-0.283	1.511	0.000
H7	-0.761	-1.534	0.000
H8	-1.757	-0.380	0.872
H9	-1.757	-0.380	-0.872

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4988	2.5003	2.7630	3.4764	2.1957	1.0818	1.0846	1.0846
C2	1.4988		1.3149	2.0906	2.0863	1.0771	2.1451	2.1388	2.1388
C3	2.5003	1.3149		1.0749	1.0733	2.0617	2.6542	3.2054	3.2054
H4	2.7630	2.0906	1.0749		1.8302	3.0339	2.4703	3.5155	3.5155
H5	3.4764	2.0863	1.0733	1.8302		2.3924	3.7243	4.1056	4.1056
H6	2.1957	1.0771	2.0617	3.0339	2.3924		3.0821	2.5513	2.5513
H7	1.0818	2.1451	2.6542	2.4703	3.7243	3.0821		1.7567	1.7567
H8	1.0846	2.1388	3.2054	3.5155	4.1056	2.5513	1.7567		1.7445
H9	1.0846	2.1388	3.2054	3.5155	4.1056	2.5513	1.7567	1.7445

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.281	C1	C2	H6	115.989
C2	C1	H7	111.426	C2	C1	H8	110.745
C2	C1	H9	110.745	C2	C3	H4	121.718
C2	C3	H5	121.431	C3	C2	H6	118.731
H4	C3	H5	116.851	H7	C1	H8	108.356
H7	C1	H9	108.356	H8	C1	H9	107.065

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: HF/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	-0.179
2	C	-0.159
3	C	-0.254
4	H	0.100
5	H	0.126
6	H	0.145
7	H	0.076
8	H	0.072
9	H	0.072

	x	y	z	Total
	-0.395	-0.042	0.000	0.397
CHELPG
AIM
ESP

	x	y	z
x	7.305	-0.044	0.000
y	-0.044	5.010	0.000
z	0.000	0.000	4.188

<r²>	54.729
(<r²>)^1/2	7.398

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: HF/cc-pVQZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)