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	hartrees
Energy at 0K	-155.949823
Energy at 298.15K
HF Energy	-155.949823
Nuclear repulsion energy	107.712858

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'	3264	3166	0.17	130.77	0.30	0.46
2	A'	3110	3016	17.31	98.20	0.72	0.84
3	A'	3020	2929	23.12	241.52	0.01	0.02
4	A'	3011	2920	84.74	128.73	0.20	0.34
5	A'	1871	1814	12.53	58.91	0.21	0.35
6	A'	1493	1448	6.87	16.66	0.39	0.56
7	A'	1450	1406	9.12	20.11	0.66	0.80
8	A'	1387	1345	0.59	14.62	0.57	0.72
9	A'	1191	1155	1.60	6.70	0.48	0.65
10	A'	1075	1043	11.98	3.09	0.26	0.41
11	A'	1052	1020	24.78	0.19	0.65	0.79
12	A'	976	947	4.73	8.05	0.42	0.60
13	A'	929	901	14.11	8.03	0.60	0.75
14	A'	676	655	0.61	17.23	0.61	0.76
15	A'	318	309	1.65	1.88	0.74	0.85
16	A"	3078	2986	0.79	98.04	0.75	0.86
17	A"	3075	2983	74.90	119.20	0.75	0.86
18	A"	1446	1402	7.72	14.13	0.75	0.86
19	A"	1102	1069	0.53	2.91	0.75	0.86
20	A"	1035	1004	0.98	3.94	0.75	0.86
21	A"	973	944	2.65	7.91	0.75	0.86
22	A"	728	706	23.95	0.88	0.75	0.86
23	A"	297	288	9.39	1.01	0.75	0.86
24	A"	163	159	0.49	0.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.180	0.000
C2	-0.045	-1.334	0.000
C3	1.158	-0.414	0.000
C4	-0.840	1.396	0.000
H5	-0.325	-1.872	0.921
H6	-0.325	-1.872	-0.921
H7	2.243	-0.363	0.000
H8	-0.230	2.313	0.000
H9	-1.500	1.412	-0.885
H10	-1.500	1.412	0.885

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5145	1.3016	1.4782	2.2725	2.2725	2.3076	2.1457	2.1328	2.1328
C2	1.5145		1.5142	2.8435	1.1025	1.1025	2.4857	3.6518	3.2305	3.2305
C3	1.3016	1.5142		2.6963	2.2741	2.2741	1.0863	3.0607	3.3436	3.3436
C4	1.4782	2.8435	2.6963		3.4344	3.4344	3.5494	1.1010	1.1037	1.1037
H5	2.2725	1.1025	2.2741	3.4344		1.8412	3.1177	4.2864	3.9271	3.4877
H6	2.2725	1.1025	2.2741	3.4344	1.8412		3.1177	4.2864	3.4877	3.9271
H7	2.3076	2.4857	1.0863	3.5494	3.1177	3.1177		3.6439	4.2352	4.2352
H8	2.1457	3.6518	3.0607	1.1010	4.2864	4.2864	3.6439		1.7906	1.7906
H9	2.1328	3.2305	3.3436	1.1037	3.9271	3.4877	4.2352	1.7906		1.7697
H10	2.1328	3.2305	3.3436	1.1037	3.4877	3.9271	4.2352	1.7906	1.7697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.903	H1	C2	C6	119.706
C2	C3	C6	24.860	C2	C3	C10	72.549
C2	C6	C3	35.268	C2	C6	H4	49.430
C2	C6	H5	33.382	C3	C2	C6	119.872
C3	C6	H4	51.629	C3	C6	H5	66.119
C3	C10	H7	9.457	C3	C10	H8	65.224
C3	C10	H9	74.655	H4	C6	H5	74.451
C6	C3	C10	86.499	H7	C10	H8	58.763
H7	C10	H9	77.941	H8	C10	H9	60.386

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

using model chemistry: B3LYP/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	-0.020
2	C	0.004
3	C	-0.124
4	C	0.025
5	H	0.009
6	H	0.009
7	H	-0.025
8	H	0.038
9	H	0.042
10	H	0.042

	x	y	z	Total
	-0.159	0.937	0.000	0.950
CHELPG
AIM
ESP

	x	y	z
x	6.910	-0.584	0.000
y	-0.584	7.292	0.000
z	0.000	0.000	4.487

<r²>	80.899
(<r²>)^1/2	8.994

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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