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	hartrees
Energy at 0K	-117.835596
Energy at 298.15K
HF Energy	-117.835596
Nuclear repulsion energy	70.200363

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'	3175	3148	23.62	77.82	0.63	0.77
2	A'	3085	3059	14.18	154.35	0.11	0.20
3	A'	3076	3050	36.99	35.33	0.27	0.42
4	A'	3059	3033	3.49	113.03	0.69	0.81
5	A'	2964	2939	32.10	186.93	0.03	0.06
6	A'	1681	1666	13.16	15.62	0.12	0.21
7	A'	1439	1427	10.63	8.82	0.69	0.82
8	A'	1399	1387	0.89	30.29	0.56	0.72
9	A'	1360	1349	0.35	7.25	0.66	0.79
10	A'	1292	1281	0.28	18.67	0.46	0.63
11	A'	1161	1151	0.42	1.80	0.74	0.85
12	A'	922	914	5.22	0.38	0.41	0.58
13	A'	915	907	2.13	4.49	0.17	0.29
14	A'	421	417	1.03	1.68	0.45	0.62
15	A"	3023	2997	23.77	111.43	0.75	0.86
16	A"	1424	1412	5.50	13.31	0.75	0.86
17	A"	1032	1023	0.86	0.50	0.75	0.86
18	A"	1000	991	9.62	0.31	0.75	0.86
19	A"	895	887	30.22	0.51	0.75	0.86
20	A"	573	568	9.60	10.23	0.75	0.86
21	A"	206	204	0.64	2.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.144	-0.499	0.000
C2	0.000	0.476	0.000
C3	1.300	0.142	0.000
H4	1.620	-0.909	0.000
H5	2.089	0.904	0.000
H6	-0.273	1.543	0.000
H7	-0.789	-1.545	0.000
H8	-1.792	-0.353	0.887
H9	-1.792	-0.353	-0.887

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5029	2.5270	2.7947	3.5242	2.2198	1.1046	1.1080	1.1080
C2	1.5029		1.3425	2.1316	2.1322	1.1016	2.1686	2.1645	2.1645
C3	2.5270	1.3425		1.0989	1.0968	2.1068	2.6846	3.2550	3.2550
H4	2.7947	2.1316	1.0989		1.8733	3.0981	2.4910	3.5693	3.5693
H5	3.5242	2.1322	1.0968	1.8733		2.4466	3.7782	4.1747	4.1747
H6	2.2198	1.1016	2.1068	3.0981	2.4466		3.1302	2.5863	2.5863
H7	1.1046	2.1686	2.6846	2.4910	3.7782	3.1302		1.7926	1.7926
H8	1.1080	2.1645	3.2550	3.5693	4.1747	2.5863	1.7926		1.7738
H9	1.1080	2.1645	3.2550	3.5693	4.1747	2.5863	1.7926	1.7738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.181	C1	C2	H6	116.070
C2	C1	H7	111.635	C2	C1	H8	111.097
C2	C1	H9	111.097	C2	C3	H4	121.321
C2	C3	H5	121.558	C3	C2	H6	118.750
H4	C3	H5	117.120	H7	C1	H8	108.230
H7	C1	H9	108.230	H8	C1	H9	106.345

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B97D3/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	0.027
2	C	-0.129
3	C	0.015
4	H	0.005
5	H	0.013
6	H	-0.014
7	H	0.017
8	H	0.033
9	H	0.033

	x	y	z	Total
	-0.417	-0.038	0.000	0.419
CHELPG
AIM
ESP

	x	y	z
x	7.179	0.018	0.000
y	0.018	4.981	0.000
z	0.000	0.000	3.182

<r²>	55.694
(<r²>)^1/2	7.463

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B97D3/cc-pVDZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)