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	hartrees
Energy at 0K	-26.121594
Energy at 298.15K
HF Energy	-26.121594
Nuclear repulsion energy	57.735790

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'	3233	3134	1.52	134.65	0.32	0.48
2	A'	3094	2999	29.60	99.65	0.72	0.84
3	A'	3010	2917	32.19	245.95	0.01	0.02
4	A'	2999	2907	111.13	136.85	0.22	0.36
5	A'	1821	1766	15.26	61.65	0.18	0.31
6	A'	1523	1476	9.88	15.95	0.32	0.48
7	A'	1491	1445	8.94	18.32	0.62	0.77
8	A'	1407	1364	0.35	10.00	0.65	0.79
9	A'	1171	1135	2.30	6.58	0.37	0.55
10	A'	1065	1032	7.35	3.49	0.17	0.29
11	A'	1047	1015	38.53	0.40	0.68	0.81
12	A'	958	929	3.58	11.76	0.37	0.54
13	A'	928	900	14.66	8.46	0.48	0.65
14	A'	659	639	0.31	17.14	0.59	0.75
15	A'	311	301	1.94	1.73	0.74	0.85
16	A"	3066	2972	0.84	93.27	0.75	0.86
17	A"	3063	2969	104.52	124.15	0.75	0.86
18	A"	1487	1441	8.37	13.35	0.75	0.86
19	A"	1106	1072	0.75	1.74	0.75	0.86
20	A"	1039	1007	0.25	3.18	0.75	0.86
21	A"	981	951	2.28	8.82	0.75	0.86
22	A"	710	688	38.39	1.10	0.75	0.86
23	A"	293	284	13.75	1.14	0.75	0.86
24	A"	156	151	0.31	0.45	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.180	0.000
C2	-0.032	-1.346	0.000
C3	1.167	-0.404	0.000
C4	-0.862	1.400	0.000
H5	-0.303	-1.885	0.917
H6	-0.303	-1.885	-0.917
H7	2.250	-0.339	0.000
H8	-0.259	2.316	0.000
H9	-1.515	1.407	-0.884
H10	-1.515	1.407	0.884

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5260	1.3051	1.4940	2.2795	2.2795	2.3085	2.1524	2.1411	2.1411
C2	1.5260		1.5251	2.8689	1.0979	1.0979	2.4935	3.6695	3.2502	3.2502
C3	1.3051	1.5251		2.7149	2.2799	2.2799	1.0840	3.0714	3.3552	3.3552
C4	1.4940	2.8689	2.7149		3.4563	3.4563	3.5642	1.0967	1.0990	1.0990
H5	2.2795	1.0979	2.2799	3.4563		1.8343	3.1220	4.3007	3.9438	3.5088
H6	2.2795	1.0979	2.2799	3.4563	1.8343		3.1220	4.3007	3.5088	3.9438
H7	2.3085	2.4935	1.0840	3.5642	3.1220	3.1220		3.6528	4.2431	4.2431
H8	2.1524	3.6695	3.0714	1.0967	4.3007	4.3007	3.6528		1.7846	1.7846
H9	2.1411	3.2502	3.3552	1.0990	3.9438	3.5088	4.2431	1.7846		1.7671
H10	2.1411	3.2502	3.3552	1.0990	3.5088	3.9438	4.2431	1.7846	1.7671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.647	H1	C2	C6	119.735
C2	C3	C6	24.687	C2	C3	C10	72.840
C2	C6	C3	35.464	C2	C6	H4	49.580
C2	C6	H5	33.344	C3	C2	C6	119.848
C3	C6	H4	51.675	C3	C6	H5	66.280
C3	C10	H7	9.455	C3	C10	H8	65.275
C3	C10	H9	74.732	H4	C6	H5	74.612
C6	C3	C10	86.620	H7	C10	H8	58.800
H7	C10	H9	77.981	H8	C10	H9	60.324

All results from a given calculation for C₄H₆ (1-Methylcyclopropene)

using model chemistry: B3LYP/CEP-121G*

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	0.246
2	C	-0.414
3	C	-0.302
4	C	-0.559
5	H	0.139
6	H	0.139
7	H	0.216
8	H	0.178
9	H	0.180
10	H	0.180

	x	y	z	Total
	-0.177	0.881	0.000	0.899
CHELPG
AIM
ESP

	x	y	z
x	7.381	-0.512	0.000
y	-0.512	7.786	0.000
z	0.000	0.000	4.929

<r²>	69.508
(<r²>)^1/2	8.337

All results from a given calculation for C4H6 (1-Methylcyclopropene)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for C₄H₆ (1-Methylcyclopropene)